metabolite_name B1 B2 B3 P1 P2 P3 R1 R2 R3 S1_1 S1_2 S1_3 S2_1 S2_2 S2_3 S3_1 S3_2 S3_3 S4_1 S4_2 S4_3 S5_1 S5_2 S5_3 S-Adenosylmethionine 274377.00 225519.00 827601.00 54687.00 67654.00 199850.00 804147.00 135999.00 682028.00 558790.00 130880.00 120304.00 309433.00 514311.00 425274.00 237714.00 113185.00 1828494.00 70479.00 149790.00 AMP 1164107.00 54621.00 4354921.00 4685859.00 681561.00 40448661.00 49259865.00 872157.00 82861934.00 100525690.00 112580155.00 51019723.00 74067596.00 88366072.00 97280658.00 101641324.00 497124.00 37925547.00 65202691.00 S-Adenosyl-L-homocysteine 6262737.00 5619231.00 7247225.00 39266.00 179252.00 169165.00 4301128.00 300957.00 166074.00 3160820.00 1417171.00 4945170.00 11901168.00 1909055.00 80102.00 2976359.00 968110.00 1366703.00 Glucose 5490018201.00 12110441879.00 7165824711.00 20511046247.00 20201347866.00 12413536051.00 9249369888.00 16213321427.00 16463945916.00 16675866489.00 9456556624.00 5382964036.00 15708123041.00 Alanine 40048520.00 26986261.00 34543913.00 152263289.00 370669743.00 202648588.00 346416947.00 380759147.00 385793595.00 323624247.00 234953865.00 408387728.00 419510308.00 429565318.00 435765619.00 275892471.00 168326107.00 471854222.00 Lysine 750630834.00 1959869753.00 1048387644.00 4033401059.00 3892692239.00 1238725269.00 2758448588.00 2823570151.00 2885171221.00 1180966823.00 835063911.00 2524467042.00 Formic acid 148899911.00 45382974.00 111043157.00 211200312.00 47646053.00 58955154.00 175977138.00 88115798.00 302271477.00 364938493.00 399594528.00 135901649.00 111689637.00 238230744.00 223912918.00 251312922.00 267076706.00 91207139.00 162319095.00 222641085.00 Arginine 187842266.00 288599775.00 285437305.00 303634340.00 112111296.00 179303981.00 196472516.00 197659414.00 85239409.00 76140494.00 173428958.00 Serine 735008984.00 917522908.00 950546195.00 2471157032.00 3268560386.00 3570849645.00 3561805064.00 2392018040.00 1743662763.00 3020459434.00 3114617788.00 3168630533.00 3187679566.00 1656707071.00 1009918836.00 2882817185.00 Tryptophan 33108302.00 32298547.00 40715312.00 674039385.00 1916920859.00 975621399.00 3343660488.00 3401257898.00 3369630591.00 2036711123.00 1386947651.00 2637654099.00 2650434341.00 2711736034.00 2710481485.00 1301383268.00 689864604.00 2356046435.00 Phenylalanine 55333533.00 600323997.00 1494924416.00 800854480.00 1730654125.00 1862252590.00 1965632807.00 1529752645.00 1060393295.00 1845629132.00 1883870205.00 1948857344.00 1952709929.00 1043839991.00 641618337.00 1782459935.00 Urea 6435782.00 8791688435.00 20490318929.00 13776219450.00 16723980854.00 16955513719.00 28807603675.00 18831820214.00 16759095704.00 20785591918.00 24324277509.00 25510773028.00 19614118054.00 14963704914.00 14300114335.00 17263979095.00 5-Phosphorylribose 1-pyrophosphate 396654.00 145931.00 388628.00 92158.00 113950.00 131766.00 107769.00 109769.00 80892.00 310860.00 29318.00 60921.00 66005.00 83717.00 187865.00 Biotin 630210.00 2770034.00 1625684.00 84711.00 305309.00 9316340.00 44383053.00 27504642.00 6978776.00 137497.00 292532.00 65401.00 83954.00 Histidine 12058613.00 50328009.00 21941959.00 84793178.00 83715909.00 77784862.00 39019222.00 76609388.00 76900428.00 82943387.00 87171434.00 18978643.00 16889547.00 73306439.00 Proline 87284288.00 158446387.00 110842199.00 144210684.00 163435325.00 196206521.00 127302791.00 107458090.00 180559246.00 210443984.00 202599332.00 214066421.00 103825141.00 121039224.00 191426918.00 Citric acid 248161586.00 675705887.00 349220257.00 1347480100.00 1363699532.00 1345540012.00 679621582.00 479604746.00 869792337.00 899944059.00 909194747.00 917104451.00 463329607.00 247178323.00 801714131.00 Benzoic Acid 568082152.00 367664396.00 456452976.00 731086193.00 381734639.00 533999111.00 603072679.00 956952301.00 1053348885.00 1087331728.00 986285680.00 851662993.00 839617763.00 841555655.00 845313533.00 869729413.00 257156092.00 833541656.00 Valine 1541699798.00 3992450385.00 5418354777.00 3667620880.00 4909964482.00 5112924835.00 5312535646.00 5360763265.00 1652761422.00 4837159561.00 Threonine 72084412.00 47807831.00 57200999.00 430091646.00 1117961602.00 601734947.00 1436035664.00 1026324727.00 681133048.00 1424402378.00 1469520212.00 1537172282.00 1542369846.00 651940448.00 1362890592.00 Hydroxylamine 1364996140.00 1002122351.00 1200353160.00 1435906954.00 319786419.00 1420995193.00 141285439.00 506185237.00 216013993.00 1011344929.00 1076019309.00 1066245127.00 514571891.00 294452187.00 891794339.00 868573845.00 890105396.00 896671323.00 265823579.00 272071300.00 868075455.00 Thymidine 23620695.00 782253.00 43528.00 4557238.00 578027.00 14773659.00 39399632.00 41981608.00 26568609.00 16936444.00 3446915.00 34160321.00 33692549.00 32318171.00 14035952.00 28233724.00 Taurine 26330145.00 120192174.00 112766947.00 138769084.00 141123306.00 83117477.00 49924167.00 141441196.00 135826784.00 143276223.00 132937268.00 32349013.00 128614832.00 Hexadecanoic acid 648627288.00 599178872.00 779204101.00 1955828.00 3026043.00 748318761.00 691918667.00 897594621.00 1717980696.00 4299159648.00 2595664737.00 6228583955.00 6220027210.00 6354897293.00 3464098670.00 3342211880.00 4589417123.00 4648048832.00 4829474374.00 4923461777.00 2976424424.00 2531140441.00 4461088119.00 Isomaltose 102317.00 12751220.00 122161.00 114887.00 24825016.00 74190.00 136405.00 217410.00 890463.00 551372.00 94723470.00 40074908.00 776490.00 17627895.00 6898646.00 133647.00 Homoserine 57920268.00 188612770.00 90430169.00 208299721.00 210414114.00 202847322.00 133559244.00 258221138.00 254773970.00 269809993.00 271748395.00 138565599.00 91937767.00 262207844.00 Uric acid 180019272.00 562936658.00 268858073.00 922055407.00 945493448.00 945144035.00 551735645.00 366288563.00 733972035.00 658528608.00 677944330.00 662093429.00 540095034.00 301766599.00 1016705799.00 trans-Zeatin 158297422.00 131859099.00 152326352.00 9861757.00 2534402.00 5153808.00 671771752.00 1690603108.00 930469238.00 3362510640.00 3356302973.00 3297070923.00 1704540465.00 1229174791.00 2258875965.00 2283130824.00 2350384380.00 2326849125.00 1167138983.00 715327249.00 2063911337.00 Guanosine 28718428.00 25807691.00 48730.00 50255.00 36108.00 13876171.00 395372.00 405563.00 6666063.00 5584633.00 10116798.00 7057493.00 3401746.00 64107.00 1471718.00 402322.00 23910591.00 12342458.00 161337463.00 5185505.00 Isoleucine 1443495800.00 789690250.00 2218803930.00 2463892891.00 2418620908.00 1036329360.00 1816847403.00 1857911585.00 1893460331.00 1014592865.00 611266037.00 1715244046.00 5-Aminovaleric acid 32944514.00 31206166.00 33158505.00 38298414.00 10527236.00 29601066.00 14609003.00 55614569.00 58883684.00 60453389.00 19106258.00 34566726.00 36965395.00 37462513.00 19459678.00 34275492.00 Sisomicin 8812402.00 1048096.00 136122.00 30729.00 68303.00 1795915.00 887099.00 1283792.00 7798384.00 77026963.00 8366987.00 1496420.00 2200873.00 55093014.00 50556655.00 33905026.00 33053537.00 69307.00 1641271.00 52056088.00 Allantoic acid 2824591.00 2994081.00 3629882.00 2748991.00 3305700.00 3647866.00 5519815.00 7156036.00 7332397.00 4718044.00 7435876.00 7942300.00 8230506.00 6809006.00 2962008.00 1741116.00 Folic acid 618117.00 1087493.00 541106.00 1000256.00 89184.00 710845.00 846036.00 3902657.00 904968.00 10728503.00 8454192.00 5056262.00 990822.00 4346489.00 1057715.00 3408194.00 2171884.00 Cystathionine 79200.00 105156.00 175283.00 117752.00 664534.00 1777486.00 397289.00 6390254.00 68858.00 6528923.00 2269941.00 736140.00 2502426.00 1737533.00 84632.00 70041.00 Phosphoramidon 101551.00 98926.00 115946.00 23050.00 347508.00 277050.00 889020.00 206472.00 166801.00 194191.00 606059.00 58827.00 255932.00 1500811.00 128087.00 102347.00 137332.00 111489.00 139287.00 238363.00 355241.00 Cholic acid 158694.00 132943.00 388470.00 59162.00 849766.00 84877.00 285439.00 119140.00 933778.00 312515.00 242149.00 268082.00 634505.00 343082.00 791905.00 610013.00 156420.00 245961.00 181714.00 947167.00 396876.00 77346.00 191091.00 Spermine 6630169.00 93180.00 12678130.00 4898424.00 9332441.00 4287934.00 19284568.00 10714288.00 14424811.00 5451527.00 7573581.00 4909150.00 4362733.00 234726.00 52228845.00 52054395.00 1316589.00 940501.00 Cortisone 474075.00 79467.00 7692851.00 376873.00 484295.00 2276521.00 91655.00 7858487.00 98399.00 266221.00 974959.00 3010807.00 312126.00 1621188.00 924745862.00 1078608.00 202721.00 262229.00 Sinapine 4495705.00 52718.00 710195.00 1730531.00 7878968.00 7679520.00 196070883.00 3731212.00 4887229.00 5549423.00 5519821.00 78630182.00 5037036.00 Orotidine 5'-monophosphate 386612.00 105584.00 232576.00 135419.00 98309.00 67042.00 92939.00 1769863.00 874274.00 189814.00 68876.00 796273.00 129382.00 285010.00 77852.00 474821.00 395704.00 132396.00 1278951.00 OCTANE 349638158.00 283438381.00 424440338.00 1608090.00 332855850.00 296316192.00 343142145.00 243937425.00 255719307.00 129472200.00 180518009.00 580954527.00 184608152.00 7028332.00 18460606.00 158978630.00 Lactic acid 1737648724.00 2032739786.00 2132780409.00 967207838.00 1104106391.00 1262994545.00 8881970906.00 18937501731.00 11861860161.00 24876455721.00 25384056134.00 25763367296.00 18622783934.00 14089298543.00 22609205956.00 21207793840.00 21746908766.00 13350100799.00 8722833697.00 20893723681.00 Salicin 117515190.00 75915895.00 88107109.00 46792.00 98546427.00 79494757.00 86065130.00 19293525.00 82300576.00 85982435.00 89471807.00 53436.00 81165045.00 81797859.00 84157965.00 86138408.00 77193579.00 Tylosin 4601688.00 54512966.00 102864.00 27630344.00 28237365.00 8744763.00 21961449.00 51044221.00 2818309.00 2991927.00 1626958.00 7468088.00 29148623.00 1330923.00 29270055.00 5946640.00 787441.00 622288.00 Naproxen 15275006.00 37687151.00 20981893.00 70691509.00 71036937.00 68196605.00 36844440.00 26225788.00 52969326.00 54120419.00 55579429.00 25669193.00 15472723.00 50503441.00 Ibuprofen 15370046.00 10951759.00 67982.00 109585.00 1818594.00 2692241801.00 88661.00 5523778.00 32494102.00 4569465.00 476376404.00 3125203.00 2781425.00 766399.00 6224548.00 107433255.00 37238485.00 5348184.00 Linoleic acid 1399825.00 1783202.00 1060728.00 14536550.00 17206151.00 3512726.00 27357280.00 5144418.00 19440466.00 997492.00 25077103.00 14449090.00 927157.00 Nonanoic acid 412442003.00 717223699.00 498285285.00 577450032.00 562618224.00 1434323415.00 751990000.00 638783030.00 710457832.00 726534244.00 459546863.00 295171063.00 584177894.00 718164679.00 737061636.00 747193812.00 315030904.00 188896921.00 603854220.00 Phloridzin 77496.00 107671.00 109817.00 790673.00 572765.00 705316.00 371416.00 670003.00 103672.00 783909.00 842963.00 907516.00 1565380.00 697220.00 Phthalic acid 73963890.00 142331591.00 96217700.00 137033215.00 156270598.00 198528194.00 129220453.00 106885250.00 152138799.00 173765535.00 166183199.00 84634823.00 95946874.00 153947739.00 Z-Gly-Pro 2713276.00 108769.00 46461.00 5304108.00 1396912.00 2183834.00 5678899.00 1605270.00 2113790.00 792385.00 786141.00 51326.00 1868499.00 166475.00 53574.00 3054637.00 Doxorubicin 5943849.00 3625189.00 24918197.00 10269207.00 13870891.00 772661.00 4661322.00 4352274.00 1419984.00 14205737.00 9500555.00 1022357.00 14638502.00 9764953.00 2850148.00 Cilastatin 29997612.00 660906.00 21901594.00 5556689.00 15923461.00 2431864.00 81320418.00 225740799.00 117493458.00 302657666.00 7441328.00 327098607.00 204671833.00 148655384.00 282155891.00 287350590.00 4382196.00 304156627.00 148416950.00 85513551.00 266320267.00 Diclofenac 14110777.00 855707.00 198714.00 3166164.00 102825.00 2231832.00 6364556.00 277274.00 223594.00 133964.00 738875.00 95286.00 138169.00 4334637.00 2363346.00 Pyroglutamic acid 696458872.00 510325747.00 2428218028.00 5665756346.00 3206049939.00 4766526398.00 3519998723.00 4234402032.00 4454585167.00 3323269798.00 5770521745.00 6073185825.00 339377586.00 6400006791.00 3491697742.00 2342180759.00 6064910478.00 Glycocholate 128131.00 55418.00 26514.00 57185.00 112889.00 70608.00 82881.00 107943.00 2064047.00 5682860.00 945044.00 6333181.00 501135.00 47783.00 109669.00 208045.00 102189.00 115081.00 405900.00 13919605.00 248505.00 Norleucine 3381831529.00 5318503421.00 5239609310.00 4320471681.00 4402272937.00 4489405480.00 4540779715.00 2314008828.00 1428393352.00 4112763958.00 Methotrexate 73173564.00 620879.00 7550013.00 13567070.00 3235661.00 38141293.00 42679531.00 46261054.00 424293.00 682393.00 5084181.00 34029259.00 1097190.00 25138148.00 Blasticidin S 40136952.00 3108926.00 30587105.00 15450246.00 3349210.00 3574039.00 1681342.00 8632079.00 3031900.00 11950107.00 6147556.00 8423281.00 3689394.00 1579574.00 5118644.00 12587207.00 5524526.00 5816184.00 16160113.00 491231.00 2547037.00 Allocryptopine 1042345.00 414148.00 14594344.00 74638129.00 149241752.00 137631800.00 1859710.00 105237973.00 107990718.00 106932425.00 1915163.00 11382490.00 Glycyrrhetinate 56593903.00 59156849.00 58770247.00 34570.00 178791.00 118756187.00 99615639.00 115907007.00 21344102.00 30923282.00 4490583.00 46272872.00 37733244.00 50167213.00 7533977.00 36404064.00 31565209.00 406652537.00 36651718.00 40728185.00 25284945.00 27616125.00 Alpha-Tocopherol 8362355.00 13748680.00 19277175.00 29321457.00 18119502.00 11675966.00 45269709.00 35843966.00 12143132.00 6998681.00 23581759.00 Ne-Acetyllysine 1111009.00 2654680.00 6357685.00 42132253.00 2900533.00 5385342.00 1008737.00 5643591.00 7739250.00 2378381.00 2268705.00 758043.00 243125.00 837255.00 589049.00 Cytosine arabinoside 729845.00 2864343.00 3337984.00 1397144.00 347948.00 1913685.00 2305728.00 1947623.00 979977.00 2002925.00 S-Lactoylglutathione 1117080.00 998293.00 44202.00 194977.00 2228297.00 130582.00 451419.00 2746968.00 75004.00 7604252.00 3603785.00 1282998588.00 15051362.00 1262633.00 1437660.00 1070764.00 152166.00 799179.00 390005.00 1139007.00 Adenylosuccinate 96044.00 70152.00 453720.00 57917.00 38625.00 55526.00 106727.00 141362.00 7874750.00 605951.00 909367.00 1913345.00 176563046.00 172121.00 2986558.00 221417.00 3192324.00 2132993.00 33161686.00 176268.00 3523042.00 1219321.00 1673957.00 3733326.00 TRH 1694958.00 1752399.00 2018720.00 709735.00 56755.00 1558575.00 1567042.00 9135243.00 293166.00 292966.00 107312271.00 239910.00 26496817.00 17653454.00 637079.00 500367.00 36987836.00 Thioinosinic acid 1566353.00 25573588.00 29867455.00 25903.00 32577905.00 110549.00 39525633.00 41149388.00 24773600.00 17929352.00 211264.00 32741445.00 17259092.00 275577.00 28840368.00 15-HETE 306438.00 80140.00 1265798.00 541758.00 608543.00 4279012.00 4560190.00 18624383.00 8867873.00 9054820.00 1009256.00 1691230.00 5752151.00 12631955.00 Novobiocin 311460.00 28124548.00 41172.00 39756534.00 329197.00 107853.00 31744546.00 168764815.00 55946873.00 476496631.00 305794583.00 518625992.00 244283595.00 183099697.00 194940829.00 195332519.00 363833058.00 354417234.00 184298961.00 121370943.00 332398146.00 Protopine 11123957.00 1710834.00 16997537.00 8590788.00 16485931.00 24744515.00 96253665.00 60276826.00 79656249.00 49507684.00 7380340.00 116110999.00 161561505.00 169370249.00 169884365.00 33597331.00 7391368.00 30310437.00 Tetradecanoic acid 54213357.00 59943206.00 59290898.00 67641588.00 57466412.00 66480586.00 77415107.00 184669946.00 109679585.00 317587117.00 318765631.00 325230030.00 114162085.00 102571838.00 150120987.00 173047631.00 191120176.00 172715892.00 100418072.00 72275304.00 139762577.00 Eicosanoic acid 65258464.00 77517793.00 82692116.00 88533856.00 51758916.00 92161462.00 90237594.00 91109803.00 92124569.00 41147703.00 24618390.00 70218330.00 Ampicillin 5089469.00 2750157.00 9333669.00 247534.00 1323640.00 9080101.00 1220646.00 500909.00 2896374.00 2558051.00 18266530.00 5459281.00 83530047.00 154550.00 2422267.00 2600044.00 52750.00 61030.00 5381304.00 2607760.00 Cimetidine 53224.00 2634332.00 2269269.00 2426117.00 839948834.00 2047037.00 577734.00 1593194.00 1818287.00 2219541203.00 4391449.00 39027199.00 458219.00 57141.00 358947.00 178536179.00 83156.00 23395691.00 Fluvastatin 14008199.00 15849726.00 15713549.00 17570615.00 12072970.00 41341949.00 41619176.00 3451365.00 7692299.00 8282304.00 7291373.00 3933979.00 8823450.00 9117834.00 4007599.00 1954761.00 Furosemide 103860.00 61470.00 1537271.00 284448.00 14409229.00 926715.00 795783.00 52256.00 2396430.00 113562.00 17352923.00 223449.00 2772544.00 1057051.00 865534.00 344109.00 44764.00 68910.00 Terbutaline 30765677.00 9515001.00 12337989.00 1927895.00 4454062.00 9694754.00 2330487.00 5139086.00 1883246.00 22291981.00 14147455.00 26377182.00 10440840.00 13750576.00 18507393.00 15889018.00 14278708.00 17759708.00 11491916.00 5488882.00 14498063.00 18879567.00 18353091.00 14696461.00 Timolol 4990567.00 16913816.00 54673.00 12279082.00 3195698.00 241747.00 4085466.00 14720954.00 7733513.00 8051699.00 1034676.00 229222.00 Verapamil 192491.00 458574.00 73877.00 1171426.00 741071.00 816594.00 288451.00 2855026.00 4965382.00 822883.00 11964346.00 2128891.00 5231670.00 2142157.00 1449375.00 Ritonavir 41624440.00 24096310.00 25614030.00 38162365.00 2339925.00 20026139.00 4109983.00 17466084.00 4893705.00 3027775.00 25807232.00 124807.00 2216929.00 651901.00 12651734.00 847173.00 9171159.00 2444386.00 68619378.00 Nafcillin 8216654.00 666121.00 283190.00 52964.00 277767037.00 4086496.00 2276599.00 2161810.00 1621181.00 40970048.00 7319236.00 7625116.00 4228702.00 9833687.00 9210695.00 6520343.00 1122036.00 604704.00 5739433.00 Sotalol 615071737.00 73761.00 65890.00 36471.00 64306398.00 128120.00 139638.00 2438079.00 766203828.00 398330785.00 1413332116.00 92741632.00 1381623334.00 675798774.00 476581186.00 944571633.00 969819783.00 994956887.00 990680818.00 480851626.00 19351511.00 881695137.00 Oxazepam 704194.00 127289.00 34805.00 31170669.00 87724.00 112593.00 96514634.00 767179.00 1353080.00 3702093.00 760628.00 714815.00 136351.00 12700949.00 1306553.00 Prazosin 41281.00 67293.00 1597508.00 47208.00 3035577.00 3491251.00 3800411.00 176985.00 52369.00 2295420.00 2609780.00 3475767.00 2675291.00 58977.00 1146764.00 26543.00 Prednisolone 3150292.00 10568812.00 127565.00 12207946.00 493295.00 357621.00 381847.00 749750.00 1981901.00 116412048.00 1750000.00 1596538.00 48748369.00 1922853.00 5484592.00 Procaine 1094086.00 1536414.00 354486.00 194837.00 547891.00 91069.00 249769.00 3290046.00 393768.00 4165065.00 2192179.00 1818688.00 3754058.00 229550.00 Penicillamine 6263884431.00 4452710785.00 5218204026.00 5610604761.00 4298029389.00 5176498509.00 1668399078.00 3964886796.00 2179104035.00 4617688585.00 5012030166.00 5065433310.00 3973328255.00 2819185297.00 4789676657.00 4852002473.00 5842242257.00 5741886208.00 2800940024.00 1712651049.00 5011330492.00 Eprosartan 723146.00 118739.00 703678.00 13045901.00 22226112.00 1803241.00 6486645.00 22327831.00 10566282.00 3161954.00 5426888.00 3707590.00 321613.00 1592941.00 352372.00 6193363.00 4726729.00 2167306.00 1958705.00 2683863.00 Irbesartan 974343.00 341798.00 557403.00 81463.00 5467025.00 416447.00 2997360.00 132848.00 292370.00 135308.00 603969.00 2811436.00 54509134.00 50739.00 1629054.00 2852052.00 1034786.00 1382569.00 Malaoxon 4533564.00 5825811.00 182800.00 4227741.00 4832541.00 4918476.00 10430187.00 3365080.00 5126211.00 9877997.00 20625339.00 2782715.00 21532468.00 19314367.00 9316959.00 3604099.00 5729215.00 Repaglinide 1902259.00 88138.00 246843.00 2520079.00 3706765.00 326482.00 436453.00 104682.00 1172295.00 6138954.00 924818.00 4356709.00 57084.00 Pioglitazone 148030.00 69720.00 99503.00 919020.00 176634.00 113211.00 107988.00 1211729.00 2057879.00 4342846.00 56068.00 851625.00 2456524.00 1826873.00 2239324.00 3064603.00 942820.00 Perindopril 16866387.00 11727645.00 15210177.00 14862075.00 11554835.00 14568867.00 8668878.00 60338929.00 1343112.00 110744647.00 307791.00 6583468.00 122124072.00 973381.00 1361490.00 648505.00 90213243.00 Olopatadine 3209729.00 26107131.00 49160168.00 23998935.00 69325294.00 64875628.00 88814193.00 60827221.00 2009383.00 64125899.00 28106643.00 Dibucaine 7841338.00 63829.00 518686.00 122204.00 114453.00 61142.00 169630.00 82048.00 80284.00 378308.00 37994.00 41353.00 2163485.00 60381.00 67507.00 74883.00 Alfentanil 88857.00 46148.00 251578.00 249033.00 85242.00 145028.00 224399.00 357361.00 127285.00 1200175.00 1064687.00 1055776.00 105219.00 135473.00 233954.00 875165.00 811599.00 638587.00 48360.00 56998.00 69191.00 Hexadecenoic acid 10880064.00 22981011.00 36613047.00 96979150.00 34097841.00 53678349.00 55315954.00 53159799.00 65014871.00 42245816.00 19846121.00 4-Methoxy-3-indolylmethyl glucosinolate 570349.00 247004.00 119195.00 87664.00 227190.00 53644.00 117019.00 354379.00 157745.00 4749862.00 376513.00 328916.00 116718.00 93364.00 709364.00 66352.00 116797.00 109788.00 588594.00 259236.00 221680.00 309176.00 211833.00 479651.00 Esculin 457853.00 1554850556.00 1991310.00 12035351.00 83883.00 11418329.00 31486376.00 83076.00 11265643.00 563186.00 954005.00 22307906.00 5295252.00 8576348.00 626419.00 Puerarin 278331.00 1383730.00 4957361.00 5173362.00 5094403.00 1564091.00 1513550.00 3296720.00 3153913.00 3178836.00 3113175.00 1171137.00 2623589.00 Trifolirhizin 747903.00 1463205.00 3271447.00 3847003.00 12464659.00 4229058.00 2126012.00 2414541.00 3297771.00 3095869.00 2423085.00 Nicosulfuron 795845.00 345094.00 1082428.00 576109.00 441398.00 5663703.00 777414.00 1880343.00 4539978.00 1226501.00 5291167.00 27580361.00 1610874.00 469827.00 1321839.00 Rimsulfuron 1172695.00 189420.00 72289.00 1341853.00 1509526.00 2009924.00 3875109.00 1393505.00 4341441.00 1798689.00 1222498.00 14374871.00 2076876.00 796015.00 256247.00 2229384.00 Thifensulfuron-methyl 492913.00 62592.00 965133.00 31677.00 35673.00 3183633.00 1389480.00 1981962.00 8106314.00 2576934.00 66138.00 1280621.00 2796157.00 266850.00 1568511.00 436171.00 863902.00 69829.00 7749874.00 132025.00 4100171.00 Pirimicarb 2738807.00 3167825.00 72698.00 637657.00 65360.00 2107660.00 61296.00 382299.00 1831354.00 5985260.00 6304251.00 1448834.00 109088.00 5470345.00 N-METHYL-2-PYRROLIDONE 266476379.00 857982.00 471277.00 7795873.00 8354116.00 54860101.00 26739401.00 74369309.00 42724733.00 44544958.00 213516513.00 24503085.00 15396034.00 32015630.00 24541175.00 25943491.00 26414557.00 15668908.00 15216802.00 458635808.00 Sulfentrazon 93233.00 59595.00 92189.00 387930.00 417338.00 87048.00 117336.00 76499.00 613457.00 2125092.00 202182.00 58118.00 148001.00 303643.00 103611.00 (19R)-9-acetyl-19-hydroxy-10,14-dimethyl-20-oxopentacyclo[11.8.0.0<2,10>.0<4,9 >.0<14,19>]henicos-17-yl acetate 568313.00 109696.00 732336.00 70841.00 140725.00 909258.00 622633.00 207338.00 378959.00 437113.00 25216085.00 93266.00 294330.00 2467176.00 803411.00 70113.00 1872712.00 378707.00 392459.00 1732242.00 151133.00 205861.00 359108.00 Sucralose 935657.00 596859.00 40331.00 2034766.00 1080767.00 557781.00 79041.00 100294.00 768443.00 27563585.00 1399702.00 79567.00 128934.00 231059.00 249331.00 Capecitabine 2299144.00 1577592.00 25118.00 30414.00 1352611.00 20042603.00 1509283.00 3440972.00 5522478.00 4441220.00 3401638.00 324231297.00 7847931.00 20581630.00 9063155.00 17936663.00 4006317.00 2821619.00 3980824.00 4835459.00 7590073.00 1335349.00 Piperacillin 12076625.00 10423132.00 10676948.00 8372854.00 28159434.00 8047925.00 2874237.00 9633340.00 306459.00 17148743.00 35691055.00 12355136.00 3726352.00 12045442.00 4175393.00 12102141.00 12103465.00 6168695.00 7734413.00 4146287.00 4-tert-Octylphenol 163615969.00 132910086.00 184675154.00 423424.00 34516538.00 14525333.00 15945406.00 85641263.00 234084978.00 121139743.00 310842521.00 320847454.00 333597666.00 208472690.00 136592025.00 226038286.00 266955094.00 307899864.00 307693644.00 167038662.00 102595366.00 256219541.00 Diazinon 2044074.00 14659781.00 60160.00 1281190.00 8087076.00 9202534.00 25692080.00 28223393.00 30234952.00 13536704.00 24082104.00 23269436.00 217341.00 9567045430.00 13199533.00 21875662.00 ALPHA-METHYLSTYRENE 29506.00 2483560.00 5549062.00 10968940.00 6243830.00 5531730.00 5224755.00 3146157.00 3230224.00 1829113.00 990435.00 3024240.00 DICYCLOHEXYLAMINE 12123267.00 10075296.00 10805021.00 196795.00 403699.00 15054355.00 29375121.00 19092865.00 19201133.00 22835650.00 30391031.00 18583304.00 15696187.00 15427510.00 18999552.00 17993468.00 18829795.00 21031247.00 6578047.00 21771967.00 12-HETE 1514889.00 1658677.00 4458019.00 1970415.00 34617420.00 20468260.00 74979975.00 77767962.00 80144723.00 18199207.00 35875778.00 38118274.00 2178991169.00 14183122.00 1-Naphthylamine 171684.00 60585778.00 4755764.00 9043188.00 26954310.00 7635382.00 144080430.00 42174720.00 46300031.00 30015577.00 17077074.00 36622603.00 3696392.00 33743190.00 33368799.00 5904734.00 8205341.00 101488573.00 Nonadecanoic acid 91243361.00 124881768.00 129294925.00 134289001.00 81467721.00 52780897.00 104903124.00 106276436.00 107271821.00 60465957.00 107373609.00 Norlidocaine 2392826.00 5062981.00 5975291.00 505286.00 14376835.00 16801593.00 7100258.00 19357959.00 12438075.00 2006003.00 2820460.00 1438012.00 722181.00 710309.00 417827.00 407010.00 Threitol 188980934.00 138229827.00 173566147.00 75211345.00 96941700.00 221071229.00 244445521.00 257167403.00 192207347.00 147867220.00 256942024.00 236014140.00 243972324.00 248988186.00 102532243.00 80203015.00 197061965.00 Liquiritin 155451.00 228918.00 1116642.00 34781.00 151967.00 176579.00 2201787.00 1273320.00 5563620.00 13919191.00 102556.00 70084.00 535921.00 114524.00 927289.00 1794269.00 144663.00 497925.00 15993879.00 7484247.00 8859634.00 407370.00 14089135.00 Benthiavalicarb-isopropyl 13711649.00 55354.00 3319634075.00 9874678.00 21587704.00 7661079.00 213997916.00 3071696.00 156089.00 1886382288.00 11090853080.00 11289648.00 67724038.00 701916.00 98675.00 8951422.00 244531.00 Tebufenozide 1170001.00 14947975.00 18809942.00 19487300.00 49837138.00 22926674.00 26015868.00 25783986.00 148495.00 507804.00 58300.00 23711985.00 Prometryn 2530827.00 2460583.00 864823.00 3795203.00 5189574.00 13794943.00 5771011.00 4602787.00 12906625.00 7858991.00 7329718.00 7731534.00 4504723.00 1352290.00 7079026.00 Trifloxystrobin 316908.00 1374101.00 196236.00 3070436.00 4529983.00 3963635.00 7356764.00 8896747.00 7318203.00 5401726.00 3215828.00 8232124.00 7272940.00 9916779.00 7407655.00 4306559.00 5925608.00 9732596.00 Triflumuron 1077311.00 188397654.00 3400055.00 128264.00 699241888.00 1653372.00 86970.00 438506.00 143483.00 92033317.00 62022695.00 8811242.00 1275921.00 14645110.00 173836.00 1473065.00 536281.00 25336486.00 Methiocarb 149092905.00 113529238.00 137627160.00 66505047.00 60599601.00 66389113.00 45121009.00 111506613.00 144269546.00 156351012.00 167576160.00 135348413.00 94524793.00 162914519.00 180553013.00 188063041.00 191023957.00 80931824.00 48850012.00 137767060.00 Dimefuron 856195.00 2852468.00 105917.00 39738.00 71139.00 552947.00 63931.00 5376764.00 168716.00 2690465.00 117587.00 69275.00 63043.00 913494.00 14024453.00 1512185.00 57971.00 93478.00 700873.00 2321031.00 1742025.00 Pyridate 185068456.00 126826277.00 153498224.00 65653.00 30261.00 202411934.00 158128784.00 179196382.00 31784686.00 498047706.00 17334022.00 98283902.00 106686252.00 794669577.00 35173292.00 32136983.00 99119961.00 213970194.00 124036944.00 98727607.00 24539588.00 33571727.00 35586523.00 Terbutylazine 2360950.00 1091447.00 6833585.00 95435855.00 50461660.00 189343734.00 186813616.00 181429939.00 86693598.00 64359740.00 117621702.00 117431527.00 2094804.00 124737833.00 2535050.00 101550666.00 7-Methylguanosine 786549.00 191262.00 50175.00 70646.00 122234.00 83088.00 244145.00 106228.00 1102130.00 111094.00 44982.00 119219.00 74017.00 397613.00 633099.00 Droperidol 67936.00 22194.00 397397.00 192486.00 92256.00 2308284.00 84896.00 33384.00 582325.00 66231.00 6573100.00 13028797.00 8961973.00 324983.00 2624583.00 Indapamide 129859455.00 260171087.00 343170048.00 517216.00 43533.00 42279972.00 4208001.00 109668188.00 347015304.00 169934460.00 336217181.00 397293747.00 434216142.00 301401724.00 176633713.00 368498051.00 310834487.00 422194120.00 428157568.00 202939055.00 97564180.00 371042427.00 Ranitidine 96083220.00 3231605.00 2546886.00 31056.00 34831944.00 1393870.00 5565833.00 8257204.00 2556151.00 1994244.00 17261220.00 61701746.00 1889814.00 1183639.00 284002.00 14856244.00 2044150.00 1749132.00 5188462.00 6187686.00 9916615.00 Risperidone 49174.00 13988054.00 71933.00 1269468.00 5823321.00 14326133.00 7287910.00 26772813.00 8175244.00 50424139.00 50519886.00 53975338.00 1713679.00 3587729.00 38422448.00 379287.00 38632755.00 28534023.00 Carbachol 4506755.00 1376068.00 4701406.00 4290776.00 7710505.00 4564640.00 3812017.00 501298.00 19446378.00 2431397.00 2529070.00 1849848.00 1022298.00 2130462.00 6257840.00 6709139.00 2529284.00 1032767.00 Sulpiride 931866.00 361682.00 648137.00 5266121.00 4573030.00 989099.00 1724076.00 32821202.00 74759381.00 70678441.00 2308897.00 5663653.00 27899140.00 7400185.00 18532589.00 22870031.00 3233530.00 7873671.00 Bezafibrate 993730.00 415553.00 938298.00 1638369.00 2865796.00 3597910.00 13172780.00 4127066.00 371116872.00 3358594.00 3397486.00 4710066.00 2930039.00 278783231.00 Zopiclone 5983176.00 4332948.00 5579068.00 432786.00 3425412.00 4331562.00 7677160.00 22194856.00 11322117.00 1175711.00 776771.00 13340854.00 12555435.00 2441697.00 2103355.00 14444662.00 13310071.00 4555402.00 21919294.00 Aliskiren 35971.00 254611.00 686053.00 125071.00 574745.00 103523.00 11646768.00 577260.00 534569.00 202040.00 222064.00 631059.00 818516.00 Decanedioic acid, dibutyl ester 481154142.00 248590883.00 671262779.00 336576358.00 1032619881.00 1057667309.00 1050960650.00 707234259.00 479950498.00 884066145.00 858589273.00 874637213.00 868501776.00 530415398.00 298936061.00 928614618.00 Alfuzosin 2158244.00 79418.00 62008.00 38629.00 4724167.00 2489773.00 3088187.00 88769.00 673869.00 68526.00 130488.00 81477.00 41060.00 4048045.00 259676.00 92423.00 78718.00 63308.00 Metergoline phenylmethyl ester 225542.00 328693.00 47234.00 148087.00 461995.00 97398.00 271635.00 110298.00 244031.00 2296486.00 260071.00 657502.00 342071.00 929637.00 506803.00 791150.00 927839.00 305194.00 Amisulpride 5947932.00 11591693.00 971978.00 13689785.00 5335793.00 23816945.00 3831476.00 8929187.00 6640863.00 51206.00 1825010.00 199894.00 4239626.00 12891177.00 424262.00 9845025.00 Atazanavir 22400416.00 54186472.00 20305785.00 42815.00 71130461.00 2139346.00 23163296.00 3080081.00 3143631.00 2726501.00 199624296.00 79893083.00 75312442.00 283720057.00 167647.00 5548496.00 56334650.00 2483770.00 16748812.00 1592217.00 355917.00 48306566.00 Lisinopril 29059.00 1872431.00 4401721.00 2698894.00 2767839.00 3054365.00 1071878.00 10558383.00 10862956.00 74221339.00 4608679.00 Thiamine 9221423.00 779172.00 1468538.00 356669.00 847361.00 16393231.00 3457739.00 4688170.00 2009253.00 4349838.00 9646153.00 2553613.00 372223.00 5213512.00 34416743.00 619791.00 6403011.00 Thiamine monophosphate 1070543.00 1430038.00 1085871.00 113055.00 2282699.00 1201168.00 2281425.00 55793.00 3342421.00 1130345.00 1203441.00 9603494.00 2892225.00 387122.00 714437.00 58088560.00 64954930.00 169352.00 807109.00 3779645.00 Tiapride 1489621.00 8908508.00 13619308.00 1857217.00 1295635.00 1502666.00 3201711.00 4858814.00 2857834.00 749173.00 3499439.00 5425990.00 1986201.00 52790987.00 2842211.00 47127040.00 515595.00 11748617.00 5-Nonanol 41162011050.00 24347152200.00 23616316412.00 38261196830.00 22743352157.00 23686370776.00 27484445179.00 1076907664.00 23942729184.00 23747159518.00 23761238809.00 15510705786.00 9443072152.00 31750362636.00 31626457230.00 33184315389.00 34052296298.00 11362742056.00 32768678969.00 Phosphatidylethanolamine 18:1-18:1 2868743.00 91729376.00 270941119.00 81805741.00 362044916.00 757540282.00 441744194.00 16333890.00 15952058.00 724204805.00 722334779.00 13396156.00 685595826.00 756604857.00 757344671.00 775180746.00 597397274.00 653750091.00 2-Phenylaminoadenosine 5496430.00 162415.00 183208.00 1736031.00 17876650.00 1526231.00 1515510.00 1056485.00 3176695.00 62740.00 8505164.00 3973315.00 66685.00 395066.00 3910417.00 1-Heptene, 6-methyl- 74397163.00 128476248.00 134868133.00 118963728.00 126202300.00 86481406.00 21889306.00 29762214.00 32267301.00 118859303.00 124589812.00 127305839.00 45301760.00 90418961.00 86610465.00 92986284.00 89360910.00 22003652.00 78883309.00 Ethenodeoxyadenosine 4780120.00 6132866.00 13585592.00 19725823.00 7374591.00 7647531.00 4608242.00 5441629.00 5109974.00 6020451.00 648495.00 5758631.00 Gallamine 14651118.00 15994442.00 17147670.00 1289970070.00 622069.00 2864492.00 709249.00 1678690.00 12327969.00 18989604.00 19579860.00 962733.00 2369259.00 10049417.00 115309524.00 1158555.00 13607096.00 Pyridine, 2-hydroxy 222970510.00 202631182.00 203649927.00 227148214.00 122942338.00 114866808.00 104324132.00 247471336.00 133890249.00 356143835.00 371653390.00 377403406.00 194367538.00 277138765.00 263931351.00 280496344.00 282686092.00 92283641.00 270283090.00 1-ETHOXY-3-TRIMETHYLSILYL-2-PROPANONE 32136722.00 38021113.00 3678273.00 24968124.00 8188242.00 15553865.00 33232176.00 37131389.00 40158832.00 17688425.00 3829628.00 27032998.00 23217407.00 25451319.00 28525123.00 11693200.00 27082357.00 3-Nonanol 2188947297.00 2158638867.00 2367219761.00 1528602642.00 1769458769.00 1883573972.00 468884616.00 1804270840.00 698688389.00 2877561479.00 1377930200.00 1062475672.00 2078400754.00 2191076633.00 1174752943.00 514478188.00 4-Octene, 2,3,6,7-tetramethyl- 679284307.00 243169159.00 182427041.00 212404929.00 74102775.00 114996303.00 65002924.00 733572170.00 469111084.00 208672533.00 121178228.00 102471105.00 343977114.00 550729677.00 146669887.00 199857230.00 41955079.00 Cyclopentane, 1,1,3,4-tetramethyl-, cis- 865479754.00 803610377.00 159356747.00 493615999.00 863226310.00 933364230.00 936214660.00 456777566.00 623678591.00 370848810.00 164599270.00 552662649.00 1,3-Dimethyl-7,7-diphenyl-6-oxa-4-thia-2-azabicyclo[3.2.0]hept-2-ene 749660583.00 582533896.00 637156547.00 793280001.00 233664982.00 627663208.00 1078944764.00 1123960601.00 1148162979.00 584193481.00 807127403.00 777034910.00 801385865.00 806448392.00 228083909.00 675456873.00 UNDECANE 1148596000.00 959187028.00 930813.00 1136638861.00 1017457019.00 1071043831.00 227335189.00 152133135.00 261466041.00 776651472.00 811727893.00 812521308.00 458665180.00 341718684.00 617707596.00 381573882.00 602176735.00 603488575.00 315749230.00 189368656.00 550290148.00 2,2,4-Trimethyl-3-hexene 855231.00 53843280.00 31785857.00 163297387.00 93326226.00 291401926.00 17309636.00 13351274.00 54497131.00 43295723.00 45706916.00 29935111.00 20899064.00 Alanine, N-trimethylsilyl-, trimethylsilyl ester 10627055.00 268635.00 4887734.00 230791271.00 1748514484.00 4311813554.00 2473643672.00 7976715749.00 8179354585.00 7963229691.00 3920607816.00 3097140259.00 5572763713.00 5667599628.00 5886524642.00 5885178681.00 2999055185.00 1867741065.00 5146882424.00 3-Phenoxybenzoic acid 4144875.00 870392.00 130957601.00 14139436.00 6700396.00 6078980.00 11818426.00 12901570.00 10468999.00 7288572.00 33231.00 10646892.00 ETHYL BENZOATE 116778774.00 74055343.00 89513614.00 290328.00 127331998.00 101013671.00 113348164.00 16180561.00 42375434.00 17225826.00 55618555.00 60613634.00 64094249.00 42523410.00 26047316.00 56471634.00 52708131.00 54730445.00 54993441.00 24311740.00 18511696.00 55107761.00 Bicalutamide 1034404.00 440511.00 763082.00 7972125.00 5985875.00 312006.00 6662468.00 6475342.00 22813947.00 25736103.00 2719995.00 44827464.00 747397.00 582484.00 4201717.00 4500086.00 379628.00 4547234.00 Phosphatidylcholine lyso 18:1 210640209.00 9007204.00 9848535.00 894893.00 532557.00 1213656.00 1071129.00 1250405.00 2741774.00 501935.00 1030478.00 1310802.00 7419345.00 761842.00 443237.00 1332961.00 13-HpOTrE(r) 3767341.00 63853.00 171848.00 127990.00 4674665.00 166276.00 297505.00 259179.00 139811.00 31070441.00 17604704.00 31874797.00 410139.00 1103707.00 300240.00 441264.00 50042414.00 4-Aminomethylcyclohexane carboxylic acid 11032483732.00 6734227486.00 7584799587.00 9579557258.00 7263881081.00 7995831319.00 2539336221.00 6068049652.00 3270525045.00 8356692438.00 9026589087.00 9145473041.00 5894994063.00 4230250793.00 7815284962.00 8075505237.00 8272516673.00 8185687592.00 4287516563.00 2837234087.00 7821414764.00 Neohesperidin dihydrochalcone 1518781.00 89438.00 12668342.00 8186340.00 10969148.00 615493.00 1308119.00 9910638.00 137405.00 176344.00 264611.00 9414156.00 303884.00 151445.00 847904.00 3750335.00 Phosphonic acid 230847709.00 429074295.00 694914947.00 1694452.00 943651.00 174452222.00 1158417269.00 1785155103.00 2498972398.00 8637380874.00 5283842458.00 9687093111.00 12782322925.00 13289223139.00 6714828102.00 5087583979.00 9721183010.00 9701083622.00 11089431661.00 11633130157.00 3877482124.00 3473009358.00 9731544212.00 benzoic acid, 4-ethenyl-, 4-[[(methylsulfonyl)amino]methyl]phenyl ester 291647971.00 11223424.00 316649716.00 237986060.00 30920611.00 41268948.00 8259471.00 31185831.00 6396187.00 7628612.00 20126013.00 38019505.00 17444030.00 1757166.00 38105502.00 11755194.00 6183043.00 l-Norvaline, N-ethoxycarbonyl-, hexadecyl ester 16226095.00 32135663.00 22705832.00 47486356.00 57465517.00 13489686.00 42583233.00 52943147.00 50628951.00 54941509.00 17061875.00 43469267.00 45024176.00 3,3-Dimethylhexane 169673298.00 96430807.00 120485677.00 1975475.00 386000.00 168258983.00 87402200.00 137233349.00 121456155.00 43579214.00 268717743.00 294257634.00 53181859.00 76285666.00 92352190.00 44963556.00 241827440.00 64153588.00 79912845.00 81654843.00 4-Octene, 2,3,6-trimethyl- 649222494.00 419105380.00 217276397.00 608848061.00 437959980.00 556190401.00 740573120.00 756478317.00 773247847.00 167250710.00 501344306.00 4-Octene, 2,3,7-trimethyl-, [S-(E)]- 841888954.00 486375664.00 603331295.00 878877798.00 860110235.00 688815298.00 159468310.00 412315669.00 214980813.00 548870683.00 739068021.00 792250419.00 441082773.00 308933777.00 556952094.00 546102747.00 563325846.00 564160711.00 287887485.00 171430628.00 501976578.00 Na-Benzenolarginine ethylester 3622347.00 1289104.00 3009120.00 3494634.00 3434907.00 2124687.00 2520943.00 4125470.00 5938039.00 164579119.00 20334270.00 2558922.00 14607900.00 6228727.00 44783487.00 1593342.00 4-METHYL-1-PENTENE 1300677435.00 749134879.00 918902971.00 1257670151.00 1047967584.00 227828798.00 569434865.00 307375263.00 733453517.00 808203926.00 598479055.00 422215132.00 745603724.00 250265058.00 708309337.00 Mesotrione 82054175.00 54652432.00 63290427.00 42367.00 75911065.00 56452938.00 63354756.00 22922170.00 3922607.00 6249618.00 7303779.00 7082310.00 8689730.00 2973095.00 18010037.00 2411759.00 8370050.00 9123893.00 15720801.00 6741411.00 7275708.00 Minocycline 13903440.00 11145592.00 10811707.00 7883146.00 3230279.00 457672.00 193921.00 5336670.00 1443859.00 488667.00 441498.00 1105047.00 3628910.00 284003.00 3985791.00 Phosphatidylcholine lyso 18:2 883502.00 162888.00 176707.00 64263.00 97701.00 479839.00 1075050.00 183247.00 9645204.00 224299.00 903827.00 61717.00 115885.00 142505.00 201815.00 264671.00 62418.00 238352.00 517605.00 177706.00 156919.00 129961.00 Benzene, 1,3,5-trimethyl-2-(1,2-propadienyl)- 15931358.00 9887173.00 12264014.00 16782414.00 10721989.00 13878824.00 982988.00 1481670.00 8763669.00 9422564.00 9508490.00 7841467.00 9156051.00 8107539.00 8563781.00 8341100.00 5518215.00 2251304.00 8417271.00 Ritalinic acid 25555812.00 11137439.00 74624231.00 35237297.00 40788852.00 50619866.00 44287973.00 30169683.00 18860076.00 10585445.00 32283936.00 Phosphatidylcholine lyso 20:3 1133696.00 940878.00 1578074.00 1947432.00 1411764.00 127197.00 122993.00 906252.00 3439648.00 1540322.00 4132741.00 6290564.00 1368445.00 2516823.00 Tembotrione 493520.00 51250.00 351635.00 115605.00 48090.00 1016103.00 186659.00 421318.00 53990.00 74019.00 138340.00 57619.00 166559.00 163749.00 89639.00 665459.00 384515.00 BIS(2,2,6,6-TETRAMETHYL-4-PIPERIDINYL)SEBACATE 54282750.00 22371965.00 22355244.00 47912818.00 55344839.00 32626976.00 5282562.00 1727629.00 6616476.00 24090990.00 16835293.00 19528464.00 22250816.00 22302505.00 65459048.00 9141007.00 15756329.00 Ornithine-1,5-lactam 78996778.00 116111866.00 92204187.00 37583865.00 43521869.00 106646656.00 91355933.00 63050231.00 110571178.00 113332745.00 88294376.00 38943646.00 105376506.00 ZopicloneA^ 2247624.00 2233464.00 1276046.00 5230511.00 16156892.00 17086926.00 18272384.00 18666787.00 60345272.00 15279456.00 60646056.00 15316169.00 8300891.00 6429860.00 14192316.00 Decane, 3-ethyl-3-methyl- 262497117.00 168568809.00 408084903.00 194458619.00 124386639.00 54237924.00 152842261.00 39959581.00 152464566.00 114273883.00 26188623.00 162482604.00 55709136.00 23698605.00 181440775.00 15813602.00 65532184.00 222732335.00 Benzaldehyde, 2-ethyl- 1605571312.00 252703089.00 313643222.00 1791263525.00 340431252.00 402701279.00 35752548.00 88329986.00 46811358.00 122592292.00 135263946.00 137774047.00 100185342.00 70947110.00 127267003.00 119683403.00 123976872.00 125153376.00 71578518.00 43358346.00 120306662.00 Phosphatidylcholine lyso 17:1 19197481.00 47189606.00 2640243.00 53714207.00 60743645.00 64022109.00 48368358.00 34315916.00 57934276.00 59124847.00 60040802.00 59543741.00 34565291.00 18511445.00 55730659.00 Cetirizine N-Oxide 824465.00 107593.00 43497.00 42293.00 372280.00 1064320.00 2474508.00 65138.00 1782631.00 235905.00 173346.00 55700.00 136893.00 366260.00 ETHYLCYCLOHEXANE 242900988.00 238610587.00 232209775.00 264915250.00 126300166.00 221127243.00 58100283.00 1973652.00 150004413.00 181792041.00 250592346.00 78020099.00 54622092.00 8509661.00 211867721.00 18968865.00 182406115.00 Adiphenine 1717103.00 109827.00 1654395.00 945365.00 107852.00 1980158.00 109812.00 635883.00 1311503.00 1801232.00 444510.00 2668311.00 2753168.00 1621958.00 1286028.00 2,2-Dimethyl-3-heptene trans 236128470.00 32495974.00 141532487.00 78248042.00 177162587.00 164129874.00 107967239.00 192792906.00 188802075.00 203489451.00 202198945.00 187740137.00 111371050.00 2,6-Bis(tert-butyl)phenol 473843612.00 302868903.00 390949557.00 479199865.00 363244030.00 439114684.00 129179870.00 315837698.00 169690786.00 344266109.00 384463378.00 422951408.00 364496984.00 250466709.00 420194312.00 426293188.00 437357475.00 435788592.00 226155708.00 133489964.00 375767897.00 3-ETHYLPENTANE 113981491.00 83297301.00 28178947.00 432222.00 73483285.00 52226037.00 160165927.00 40588970.00 45597851.00 33503126.00 36974791.00 153225653.00 40234615.00 63729458.00 66209659.00 118378475.00 32655251.00 146233719.00 19215703.00 12881513.00 125767288.00 1,3-DIMETHYLCYCLOHEXANE 77242702.00 24602905.00 15432114.00 50416284.00 18592822.00 36848918.00 97350062.00 93520299.00 36164411.00 88936239.00 95928648.00 47264742.00 82832632.00 89161124.00 4-Piperidinecarboxamide 174763.00 1519846.00 1225306.00 1734925.00 1065701.00 827313.00 2217310.00 2609492.00 2222227.00 4098797.00 2506967.00 1-Octadecylamine 61691279.00 28490488.00 130609.00 94229612.00 1458471.00 156078076.00 24745645.00 12684216.00 106734576.00 263769.00 7922535.00 7944086.00 40887047.00 293728.00 97033725.00 25203975.00 16307641.00 61218192.00 2-[6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol 3017153.00 8649651.00 4263519.00 2495103.00 1520409.00 359103.00 36757248.00 1087996.00 113589654.00 116868964.00 9882726.00 1918118.00 26665433.00 7608059.00 476336.00 1024781.00 9,10-anthracenedione, 1-amino-4-[(4-methylphenyl)amino]- 13059976.00 31154211.00 17256432.00 25497356.00 22542927.00 15859599.00 26495319.00 31548176.00 32598151.00 33055028.00 20222068.00 11115525.00 31586018.00 3,4-Methylenedioxymandelic acid 34040810.00 27226791.00 33856848.00 34059707.00 36427530.00 41393076.00 8345838.00 19750067.00 11375262.00 20289088.00 22967347.00 24237451.00 22107378.00 598813139.00 20331392.00 23742405.00 25832618.00 27511552.00 570844431.00 340271366.00 18300752.00 Benzene, 1-(5,5-dimethyl-1-cyclopenten-1-yl)-2-methoxy- 501080408.00 354820876.00 432508132.00 630831354.00 1606592.00 557420616.00 115950699.00 288487625.00 156106686.00 343578219.00 356581272.00 401705606.00 333038213.00 159257430.00 391580199.00 357973675.00 400252302.00 381814118.00 232120837.00 126422907.00 368207340.00 Acid orange 7 (free acid) 4548588.00 8931626.00 934740.00 98175582.00 694309.00 4721618.00 996230.00 2844910.00 11708505.00 3246895.00 Galactofuranoside 75794448307.00 44205491.00 37084438382.00 82220867527.00 47620359027.00 88393928437.00 94809935114.00 78106109557.00 2313116649.00 87714695120.00 87508297493.00 80310032.00 31732169939.00 62587664.00 2,2,5-TRIMETHYLHEXANE 6835401.00 15909527.00 70785059.00 41095.00 101809214.00 22615299.00 1516657.00 36266849.00 21699037.00 17031700.00 1797550.00 43938764.00 46623487.00 46679699.00 13641719.00 5543340.00 43568449.00 5-TERT-BUTYL-3,3-DIMETHYL-1-INDANONE 154450799.00 152541357.00 148791704.00 125850012.00 106280928.00 124071655.00 29961747.00 72749812.00 39017345.00 145279407.00 146338842.00 143086091.00 88338326.00 63321384.00 107330384.00 100130878.00 103505424.00 103447946.00 56532120.00 32414936.00 93789860.00 1,4-DIMETHYLCYCLOHEXANE 129105895.00 37727669.00 161514964.00 115112490.00 183208267.00 193629864.00 18203005.00 132814481.00 124875390.00 36464797.00 98491974.00 55892076.00 47768518.00 222593982.00 154431206.00 214218019.00 99605495.00 77004376.00 57387434.00 170406032.00 Iminostilbene 5755381.00 194039.00 60228.00 68404.00 63253.00 328084.00 113767.00 3416508.00 3863455.00 3671288.00 383052.00 243512437.00 2707690.00 855057.00 94516.00 Sphingomyelin d18:0-C18:0 9987848.00 596060.00 590128.00 161413.00 46350.00 78477.00 1862520.00 420539.00 1482436.00 1749479.00 2561632.00 906988.00 594152.00 919293.00 612837.00 414659.00 1524137.00 10968379.00 550731.00 7328175.00 21507788.00 426209.00 124364.00 13748814.00 D-Arabino-Hexonic acid 1838463908.00 1695005758.00 1716360673.00 166548474.00 300305660.00 221554834.00 962652870.00 812749051.00 289247718.00 554335252.00 1008790680.00 556757872.00 310255047.00 258043213.00 482537329.00 Lyxonic acid 332780788.00 409401151.00 96613428.00 258834807.00 128944363.00 494673577.00 322468469.00 218574502.00 387455877.00 389576896.00 186939954.00 318462587.00 20-HDoHE 16133548.00 884441.00 5662706.00 196720.00 404516.00 3108151.00 25530169.00 2481782.00 347675.00 41187647.00 1770074.00 37463544.00 71895.00 5451476.00 2,4-DIMETHYLPENTANE 140856575.00 622350470.00 541973291.00 795936.00 734699.00 286355871.00 61341249.00 122161444.00 24231764.00 116359711.00 58740159.00 54655674.00 289741326.00 199940418.00 23714494.00 56141977.00 108379020.00 73767722.00 68302256.00 99801516.00 71393182.00 36455195.00 111066409.00 CIS-4-NONENE 128401724.00 98402316.00 111543271.00 56157639.00 172150815.00 133049351.00 126170157.00 77492460.00 160490703.00 167340244.00 162709233.00 75147908.00 35328263.00 81194315.00 4-Methoxy-2-allylphenol 27371804.00 14754414.00 107227127.00 182851956.00 49281397.00 32370759.00 65159462.00 2061248.00 38140762.00 131711306.00 38816984.00 20467364.00 11180491.00 17946552.00 3-ETHOXY-1-PHENYL-1,5-HEXADIENE 81717748.00 313008860.00 751892096.00 405103257.00 875131832.00 951325123.00 1016742427.00 844203453.00 975279882.00 1006043447.00 1014409460.00 930184829.00 Mesosulfuron-methyl 1059821.00 55045.00 88753.00 151361.00 149424.00 72076.00 117449.00 209108.00 65177.00 64025.00 161452.00 79477.00 80195.00 94805.00 3-Ethyl-3-methylheptane 105292807.00 184204738.00 76889260.00 564981446.00 28570324.00 436724893.00 86875796.00 176204142.00 73535842.00 99774282.00 75093662.00 106879405.00 176888715.00 114162114.00 239020156.00 168065566.00 119191815.00 148417810.00 79824273.00 49298375.00 78557961.00 Thiacloprid-amide 438621.00 69738.00 61725.00 60323.00 89855.00 74446.00 2841575.00 617103.00 841466.00 449721.00 308021.00 9246787.00 320718.00 252001.00 261365.00 105639.00 Trinexapac 137532722.00 136228428.00 93731.00 760690.00 194750244.00 465252916.00 252797576.00 519121018.00 574548950.00 610220687.00 4864700.00 625064529.00 656596106.00 661314706.00 351046427.00 208997345.00 573428165.00 1,5-Anhydrohexitol 682210597.00 1619483459.00 946968530.00 3146993087.00 3232703260.00 3203994605.00 1794139488.00 1254024469.00 2160953823.00 2277789180.00 2300335635.00 2278200530.00 1202008302.00 2116946529.00 Thermopsoside, crotonoyl 2238969.00 98578.00 41996728.00 109548927.00 59864197.00 283281108.00 276590433.00 227280901.00 92226232.00 76363098.00 141161508.00 140942304.00 149203653.00 153492871.00 59290583.00 41123707.00 112303468.00 2,2,4-TRIMETHYLPENTANE 149445455.00 58588898.00 24910179.00 81603455.00 177774104.00 8596928.00 10288581.00 19561975.00 39592447.00 50032539.00 37955636.00 227945030.00 65370319.00 26005079.00 32835735.00 34778196.00 36445461.00 26179380.00 21608192.00 1-Decylamine 56977867.00 21423494.00 323990.00 79037026.00 834005.00 162822884.00 80344085.00 109933781.00 126480826.00 19007586.00 95835988.00 59029238.00 11667743.00 172280814.00 10928413.00 15965481.00 44212415.00 Cyclobutanecarboxylic acid, 1-amino- 3024160.00 7073864.00 1529032.00 8435316.00 12151796.00 10504065.00 8503703.00 5646496.00 6689291.00 6072683.00 9996142.00 9555179.00 5283240.00 1208882.00 9045634.00 Foramsulfuron 8338471.00 3121314.00 2382851.00 2219829.00 922545.00 6710773.00 530740.00 142663.00 39077135.00 3191665.00 4738190.00 680128.00 1133620.00 2484742.00 664748.00 61175012.00 3342279.00 851074.00 1772095.00 1-NONENE 215054360.00 206096854.00 197002928.00 124063520.00 356218772.00 46560077.00 56452399.00 209658361.00 205317782.00 175291529.00 124261412.00 96166802.00 155799677.00 187867902.00 153498512.00 155566207.00 65853783.00 56940932.00 165945294.00 Tritosulfuron 991644.00 5053601.00 119092.00 236264.00 1146036.00 230619.00 6821781.00 14253845.00 119665.00 20271987.00 185233.00 304044.00 1029787.00 1998220.00 2050875.00 201057.00 5380196.00 1430888.00 8349980.00 Methyl-Lyxofuranoside 87520848.00 39165022.00 1334871671.00 722555483.00 752769571.00 368901192.00 58479688650.00 476654667.00 587059285.00 630129775.00 638411594.00 413928096.00 1-Piperidinecarboxaldehyde, 2-(1-formyl-2-pyrrolidinyl)- 21842510.00 123409152.00 126697116.00 133432175.00 124818720.00 133927532.00 5794895.00 122389544.00 120151848.00 185663668.00 176623539.00 178230879.00 178947543.00 19529435.00 TERT-PENTYLBENZENE 203876.00 5992965.00 11178860.00 14668739.00 13549269.00 16827932.00 1587284.00 6440899.00 11826307.00 1750329.00 17289165.00 698860.00 Benzoic acid, 4-(4-butylcyclohexyl)-, 2,3-dicyano-4-ethoxyphenyl ester 8019981.00 10152034.00 205848453.00 188868822.00 217827139.00 177368922.00 238954138.00 235204901.00 35591261.00 26092814.00 11226323.00 19912943.00 15314258.00 14896412.00 8225591.00 2547328.00 14399971.00 Sulfurous acid, 2-ethylhexyl hexyl ester 340381067.00 316352654.00 101537678.00 11173858.00 37651359.00 37851980.00 33534087.00 79860675.00 15031422.00 35746738.00 18462353.00 90846084.00 99622150.00 33313127.00 104120075.00 107828302.00 Trimethylsilyl 2,2-dimethyl-3,6,9,12,15,18,21,24-octaoxa-2-silahexacosan-26-oate 28976063.00 26602375.00 170077596.00 172308063.00 50192562.00 61986871.00 57278193.00 107254559.00 94423471.00 117809562.00 118877219.00 29195967.00 22890857.00 Inositol 188231106.00 750863828.00 739717441.00 748561984.00 418643354.00 527409682.00 546728822.00 559415432.00 543892594.00 293204365.00 489922552.00 Heptadecanoic acid 27892091.00 28017670.00 34132336.00 16672460.00 456381705.00 242487635.00 737258019.00 708894335.00 433432224.00 306073680.00 580619110.00 537128626.00 550035156.00 548676914.00 322645351.00 190616505.00 563663400.00 Phosphatidylcholine 16:0-22:5 420851.00 7903422.00 1667701.00 104424.00 957764.00 715606.00 483216.00 79676.00 945884.00 82821.00 406098.00 66447.00 246033.00 136054.00 Bergamottin 1442136.00 71261890.00 52915563.00 4269423.00 10340001.00 5260025.00 66708973.00 2722991.00 13904318.00 14522676.00 13916529.00 949454.00 4134159.00 12114116.00 N,N'-DIMETHYL-2,2'-BIPYRROLIDINE 1228955.00 1907297.00 13246473.00 3811553.00 4342214.00 11033466.00 9116979.00 5294375.00 6786168.00 5375947.00 698686.00 5245085.00 8109876.00 5662016.00 2,3,4-TRIMETHYLPENTANE 31782887.00 7542402.00 22318803.00 82845594.00 33408212.00 21329384.00 107819165.00 28949160.00 11562205.00 11514930.00 32994258.00 24932465.00 42201736.00 172874411.00 20670024.00 N-Allyladenosine 4088768.00 2734845.00 6353161.00 2302167.00 1128546.00 9232829.00 23947790.00 12523070.00 29646040.00 4767717.00 1248754.00 40808404.00 39352342.00 2401800.00 30874448.00 17525360.00 52611617.00 2,4-DIMETHYL-1-HEPTENE 41335593.00 80822826.00 119003278.00 68382438.00 144896223.00 93767940.00 74162715.00 114110828.00 99827896.00 48915158.00 37594327.00 202243581.00 32914660.00 159983393.00 152873260.00 215719510.00 158897935.00 223643191.00 61799351.00 128151497.00 1,3-Methanopentalene, octahydro- 696489348.00 355992510.00 15836259.00 17103377.00 17453240.00 41411375.00 8592434.00 4583792.00 19059227.00 18623041.00 18556623.00 13830167.00 5452408.00 Butanal, O-methyloxime 1167704.00 1387674.00 2133474.00 56689049.00 57895434.00 58079378.00 826572.00 68280294.00 67005983.00 48245554.00 66328643.00 26745445.00 47044525.00 Octadecenoic acid_R1 369563935.00 39291913.00 905432484.00 1761649670.00 1829834508.00 651936574.00 1309833128.00 1402351403.00 1415404205.00 724871895.00 406849028.00 1291679688.00 Octadecenoic acid_R2 372712425.00 55044660.00 148350605.00 77917296.00 133123610.00 136702824.00 143319377.00 72964945.00 34556980.00 95105424.00 101272466.00 105104673.00 39061842.00 27350566.00 95293337.00 Isorhamnetin-3-O-rutinoside 349752.00 2713101.00 903402.00 1062971.00 3991735.00 12900189.00 6039830.00 13583868.00 13743693.00 13878476.00 8513990.00 4921622.00 10078111.00 12140641.00 11550616.00 11616311.00 6498790.00 2926591.00 2345615.00 l-Leucine, N-methyl-N-(2-methoxyethoxycarbonyl)-, tetradecyl ester 1478739.00 249379.00 14090509.00 19713865.00 82290402.00 227376179.00 78795123.00 30862776.00 23823684.00 45336241.00 49232994.00 49159495.00 40988456.00 22502811.00 15159551.00 39671593.00 OCTADECANOIC ACID TRIMETHYLSILYL ESTER 424101002.00 578329108.00 586139445.00 804669781.00 981300212.00 2669022542.00 1599567347.00 3239947430.00 3334518213.00 3495725406.00 2096836685.00 2444691029.00 2969182092.00 2774855896.00 2923019310.00 3019428510.00 1683217521.00 1921778188.00 2727501123.00 2H,8H-Benzo[1,2-b:3,4-b']dipyran-6-propanol, 5-methoxy-2,2,8,8-tetramethyl-, acetate 52025829.00 17971337.00 17755380.00 63258183.00 57124970.00 18032656.00 17743422.00 17671099.00 43513709.00 36743533.00 38620339.00 39115668.00 53091238.00 6306378.00 15382947.00 l-Alanine, N-ethoxycarbonyl-, undec-10-enyl ester 41598654.00 19681329.00 24663916.00 45161696.00 44275086.00 52687919.00 31376418.00 29356823.00 149945605.00 38787357.00 47734260.00 50609650.00 51347409.00 144200714.00 61500335.00 7413475.00 Phosphatidylcholine 19:0-18:1 3743202.00 3816204.00 4253989.00 5421957.00 4326677.00 4259541.00 4671809.00 1827786.00 1381257.00 1653567.00 622679.00 15812391.00 N4-Anisoyl-2'-deoxycytidine 166442979.00 182673409.00 238106291.00 2656028.00 2823526.00 38485006.00 68640.00 24246245.00 155507715.00 379668538.00 205476625.00 555441871.00 558353821.00 548466491.00 352124343.00 250406101.00 438680997.00 458118184.00 471177654.00 460112168.00 267377975.00 150259095.00 434573669.00 Kinetin-9-riboside 13575394.00 20228296.00 23974681.00 24310847.00 506273.00 22306142.00 8870858.00 18708304.00 22277707.00 31018782.00 31287780.00 32708156.00 21744594.00 14460824.00 28916092.00 6599627.00 28900936.00 29519931.00 15796640.00 10905205.00 37551687.00 2-BUTOXY-N-(2-(DIETHYLAMINO)ETHYL)-3-PYRIDINECARBOXAMIDE 9781925.00 10554519.00 13766953.00 10899094.00 4594944.00 12149391.00 6513559.00 18156032.00 18685050.00 19223931.00 22742282.00 21710602.00 4758353.00 214131.00 Eicosan-1-ol 4783262.00 4860843.00 5100564.00 5786872.00 2984404.00 8496433.00 4607867.00 11026374.00 13334357.00 8698203.00 5707437.00 10955580.00 11754687.00 11712219.00 11616934.00 5112795.00 2714464.00 8616878.00 Sphingomyelin d18:0-C23:0 4549297.00 158896.00 1767862.00 105155.00 152472.00 77056.00 914756.00 184033.00 135413.00 649208.00 1833056.00 988122.00 267189.00 4141105.00 1861969.00 246380.00 201076.00 7691564.00 310580.00 248832.00 242008.00 1535563.00 658105.00 120508.00 Phosphatidylethanolamine lyso 20:1 16988797.00 22484733.00 5407690.00 1446159.00 6947559.00 7197657.00 6920560.00 5770296.00 7430103.00 6910388.00 6986813.00 6827778.00 25567387.00 5436966.00 6074051.00 Phosphatidylcholine 18:0-20:0 / 16:0-22:0 114797.00 111360.00 170950.00 26171.00 148444.00 1593603.00 153589.00 117335.00 437789.00 330935.00 450457.00 223484.00 44470.00 6524853.00 1423298.00 718093.00 115536.00 63200.00 87421.00 429312.00 NAD+ 56964.00 98205.00 334482.00 66126.00 1000641.00 241711.00 88826.00 1361970.00 100323.00 5275517.00 554494.00 547143.00 1208143.00 5240268.00 3203811.00 313988.00 755811.00 151988.00 2,3-DIMETHYLBUTANE 51038747.00 57886386.00 607988585.00 752156.00 30852116.00 255576824.00 13589981.00 460064131.00 21750799.00 38498568.00 100496585.00 135294024.00 78733242.00 23019826.00 4312923.00 31974916.00 Haploperoside C Acetate 3674629.00 6583069.00 3363491.00 430138.00 3240970.00 11578488.00 641319.00 43363554.00 19484551.00 13571992.00 488845.00 27647505.00 31299671.00 3977057.00 Heptane, 4-methylene- 3766405.00 42652046.00 29859281.00 75655.00 37634479.00 39735926.00 57492646.00 66526945.00 3333382.00 87190662.00 23397899.00 24558955.00 16412790.00 40430870.00 31630778.00 110495386.00 21034440.00 90748727.00 rubusoside 156825.00 273572.00 376549.00 422324.00 146738.00 123524.00 555172.00 158122.00 145533.00 79606.00 63020.00 113630.00 368939.00 283909.00 69408.00 93923.00 400789.00 2,3-Dimethyl-5,6-dihydro-1,4-oxathiine 1775292.00 28616473.00 1879600.00 83693262.00 88635981.00 1225400.00 27396993.00 122567295.00 1389876.00 76053413.00 132028191.00 1-(2-(3-CYCLOHEXENYL)ETHYL)SILATRANE 211873428.00 236914828.00 309653492.00 199453176.00 220924674.00 261820070.00 173796191.00 437504336.00 240670833.00 566414469.00 601590307.00 632335648.00 414144283.00 251405476.00 587911175.00 610009625.00 616381756.00 623412964.00 213147766.00 149660175.00 455382105.00 Phosphatidylcholine lyso 16:0 295160.00 7227070.00 46398.00 65433.00 50150.00 8796530.00 94266.00 3716815.00 88308.00 7781690.00 9880130.00 9180990.00 512137.00 12105618.00 1563237.00 7791640.00 3836322.00 133602.00 223977.00 55743.00 59583.00 Benzenesulfonamide, N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-4-methoxy-3-methyl- 15125388.00 16549127.00 20760066.00 31813817.00 16277638.00 31848269.00 45146523.00 24080318.00 78451648.00 39596152.00 16275359.00 6589622.00 21314521.00 N-Acetylethylenediamine 40456903.00 42330558.00 13800422.00 41883621.00 3971532.00 11403092.00 16293812.00 3096261.00 11252760.00 64645228.00 28194987.00 7604050.00 48702340.00 8099817.00 52365065.00 12532864.00 45189741.00 Pipecolic acid, N-hexyloxycarbonyl-, heptadecyl ester 4271980.00 5870698.00 249831.00 3630095.00 3916363.00 5932976.00 2834545.00 1709169.00 3374757.00 4050215.00 3619124.00 5025470.00 2051549.00 HENEICOSANOIC ACID TRIMETHYLSILYL ESTER 13197239.00 17119294.00 6114043.00 102141615.00 325353262.00 154774286.00 396987229.00 421740393.00 444603563.00 325630755.00 195223970.00 389965467.00 431512239.00 422808102.00 427548349.00 219721978.00 104205012.00 386676601.00 6-Methyl-2-(4-methylphenyl)-7-(3,4-dimethylphenylmethyl)indolizine 177044365.00 217351133.00 288024199.00 140922669.00 353851435.00 192966988.00 397624729.00 413482740.00 441369925.00 337987680.00 219270133.00 405775974.00 436842938.00 440087832.00 435752641.00 246273018.00 136703629.00 402036391.00 Man6GlcNAc-VI 16208905.00 21882000.00 29815690.00 305596.00 19331169.00 31175682.00 45659149.00 107028131.00 62086271.00 102869838.00 111339435.00 118705857.00 76885152.00 53011983.00 91075776.00 82150218.00 77913101.00 78155670.00 64466851.00 30483809.00 79993225.00 1,8-cis-Undecadien-5-yne 3,7-bis-trimethylsilyl ether 50625985.00 4947069.00 51821887.00 87259864.00 71827074.00 746075233.00 103344600.00 106529280.00 27988757.00 76165584.00 76323917.00 71521687.00 56203814.00 Rubone 480943.00 2331450.00 2395086.00 64046.00 55767.00 171802.00 192597.00 249628.00 95116.00 149398.00 9921695.00 4304396.00 237383.00 2153352.00 922539.00 3386073.00 1628268.00 5962991.00 121236.00 N4-Acetylsulfamethazine 55141.00 80872.00 93575.00 43569.00 34552.00 2209159257.00 2482916.00 574988.00 199309.00 2514712.00 351672.00 403624.00 638999.00 185810.00 99866.00 4747295.00 10842395.00 104807.00 11897559.00 376307.00 Phosphatidylcholine 14:0-16:0 96060.00 152018.00 65933.00 93623.00 87574.00 88599.00 2906456.00 120856.00 3496763.00 2954617.00 2325203.00 2223905.00 724800.00 105541.00 1333667.00 142891.00 1777843.00 1541402.00 503493.00 209499.00 Phosphatidylethanolamine alkenyl 18:0-22:1 1498406.00 4160357.00 5230039.00 2812837.00 3848220.00 4292630.00 4539273.00 1793327.00 2800881.00 13806149.00 2961779.00 1606810.00 Octaethylene glycol 58120125.00 294866950.00 134479887.00 583566605.00 594467892.00 299198840.00 140209049.00 475729486.00 319738320.00 294889765.00 59108412.00 278187154.00 55561256.00 Ethylamine, N,N-dinonyl-2-(2-thiophenyl)- 1977115.00 846169.00 3097906.00 12817843.00 19305730.00 23633122.00 8260864.00 22732350.00 12627215.00 612206.00 3169006.00 1206959.00 1024721.00 2246918.00 1104705.00 755662.00 2084003.00 3479494.00 Leu-Leu-Tyr 473924.00 130152.00 264107.00 94196.00 202011.00 1723283.00 462202.00 337178.00 142715.00 121670.00 104193.00 123082.00 373158.00 1223988.00 665854.00 152699.00 1466055.00 542423.00 188051.00 45820.00 310327.00 4-Coumaroylcholine 2085404.00 55828013.00 2137629.00 3094385.00 9460722.00 9547628.00 9540889.00 7735466.00 12194645.00 11117095.00 11711902.00 11590381.00 290730562.00 3591361.00 5-methoxypodophyllotoxin 114697.00 53431.00 137951.00 42042.00 131476.00 142311.00 2187149.00 269265.00 120561.00 3521013.00 195130.00 136710.00 83302.00 268105.00 255453.00 207638.00 662793.00 1399766.00 253744.00 118359.00 117955.00 2046480.00 Glucomalcomiin 143461.00 111577.00 67773.00 68194.00 158794.00 416402.00 109304.00 161688.00 122676.00 715853.00 500205.00 163865.00 70171.00 242936.00 362620.00 122388.00 72892.00 54470.00 68765.00 63288.00 1,3-Dipentyl-heptabarbital 341806.00 4289730.00 19891996.00 10424899.00 8056879.00 22031038.00 23779931.00 42236765.00 23521448.00 8828917.00 7174292.00 5962898.00 20308344.00 3923750.00 6955253.00 22008210.00 Sissotrine 699126.00 76057.00 47713.00 80074.00 511255.00 508794.00 1093982.00 91398.00 85009.00 644384.00 5159910.00 293808.00 76633.00 151622.00 1386723.00 87449.00 85675.00 Phosphatidylcholine 15:0-16:0 174140.00 120653.00 34516.00 117390.00 102933.00 93748.00 7235012.00 16427273.00 3255147.00 22313888.00 12306037.00 8810322.00 265757.00 229761.00 324515.00 80610.00 43321.00 13650813.00 Ajmaline 60396.00 65198.00 395630.00 2643668.00 180228.00 80857.00 1108666.00 187927.00 91974.00 586898.00 52302.00 46881.00 160173.00 690590.00 N4-Acetylsulfadimethoxine 51601.00 1160923.00 49627.00 93845.00 1900883.00 2486815.00 62424.00 516245.00 676563.00 1853885.00 125135.00 60978.00 506082.00 metabolite_name retention time quantified m/z PubChem ID KEGG I InChIKey ChEBI LipidMAPS Human Metabolome Database Library Hit Name Derivatization S-Adenosylmethionine 16.747658 250.139145 56593143 C00019 MEFKEPWMEQBLKI-AIRLBKTGSA-N CHEBI:67040 S-Adenosylmethionine No AMP 9.2299722 84.093399 6083 C00020 UDMBCSSLTHHNCD-KQYNXXCUSA-N CHEBI:16027 HMDB00045 AMP No S-Adenosyl-L-homocysteine 11.955919 170.099533 25246222 C00021 ZJUKTBDSGOFHSH-WFMPWKQPSA-N CHEBI:16680 HMDB00939 S-Adenosyl-L-homocysteine No Glucose 20.198846 73.046822 5793 C00031 WQZGKKKJIJFFOK-GASJEMHNSA-N HMDB00122 M000040_A191001-101-xxx_NA_1842,28_TRUE_MDN35_ALK_Glucose (1MEOX) (5TMS) BP Yes Alanine 13.195396 188.12854 5950 C00041 QNAYBMKLOCPYGJ-REOHCLBHSA-N CHEBI:16977 HMDB00161 M000026_A138002-101-xxx_NA_0_TRUE_MDN35_ALK_Alanine (3TMS) Yes Lysine 20.046156 156.120331 5962 C00047 KDXKERNSBIXSRK-YFKPBYRVSA-N CHEBI:18019 HMDB00182 M000014_A192003-101-xxx_NA_1881,21_TRUE_MDN35_ALK_Lysine (4TMS) Yes Formic acid 8.3767086 103.021027 18971002 C00058 BDAGIHXWWSANSR-UHFFFAOYSA-N CHEBI:15904 HMDB00142 Formic acid, TMS derivative Yes Arginine 18.738666 157.11557 28782 C00062 ODKSFYDXXFIFQN-BYPYZUCNSA-N CHEBI:16467 HMDB00517 M000835_A183001-101-xxx_NA_1858,42_TRUE_MDN35_ALK_Arginine [-NH3] (3TMS) Yes Serine 12.959196 204.123535 5951 C00065 MTCFGRXMJLQNBG-REOHCLBHSA-N CHEBI:17115 HMDB00187 Serine, 3TMS derivative Yes Tryptophan 24.328219 202.104477 6305 C00078 QIVBCDIJIAJPQS-VIFPVBQESA-N CHEBI:16828 HMDB00929 Tryptophan, 3TMS derivative Yes Phenylalanine 16.59048 218.102646 6140 C00079 COLNVLDHVKWLRT-QMMMGPOBSA-N CHEBI:17295 HMDB00159 L-Phenylalanine, 2TMS derivative Yes Urea 11.22097 189.087418 1176 C00086 XSQUKJJJFZCRTK-UHFFFAOYSA-N CHEBI:16199 HMDB00294 M000364_A127002-101-xxx_NA_0_TRUE_MDN35_ALK_Urea (2TMS) Yes 5-Phosphorylribose 1-pyrophosphate 28.051137 152.062088 126970134 C00119 PQGCEDQWHSBAJP-TXICZTDVSA-N undefined HMDB00280 5-Phosphorylribose 1-pyrophosphate No Biotin 13.3993 227.121231 171548 C00120 YBJHBAHKTGYVGT-ZKWXMUAHSA-N CHEBI:15956 HMDB00030 Biotin No Histidine 23.396334 326.189667 6274 C00135 HNDVDQJCIGZPNO-YFKPBYRVSA-N CHEBI:15971 HMDB00177 M000039_A215003-101-xxx_NA_2243,99_TRUE_MDN35_ALK_Histidine (4TMS) Yes Proline 15.986424 73.046822 145742 C00148 ONIBWKKTOPOVIA-BYPYZUCNSA-N CHEBI:17203 HMDB00162 M000029_A159001-101-xxx_NA_1704,66_TRUE_MDN35_ALK_Proline [+CO2] (2TMS) Yes Citric acid 18.721357 273.097443 19782904 C00158 KRKNYBCHXYNGOX-UHFFFAOYSA-N CHEBI:30769 HMDB00094 M000069_A182004-101-xxx_NA_0_TRUE_MDN35_ALK_Citric acid (4TMS) Yes Benzoic Acid 11.623596 179.052246 20144841 C00180 WPYMKLBDIGXBTP-UHFFFAOYSA-N CHEBI:30746 HMDB01870 Benzoic Acid, TMS derivative Yes Valine 11.073431 144.120316 6287 C00183 KZSNJWFQEVHDMF-BYPYZUCNSA-N CHEBI:16414 HMDB00883 Valine, 2TMS derivative Yes Threonine 13.357066 218.139038 6288 C00188 AYFVYJQAPQTCCC-GBXIJSLDSA-N CHEBI:16857 HMDB00167 M000016_A140001-101-xxx_NA_0_TRUE_MDN35_ALK_Threonine (3TMS) Yes Hydroxylamine 9.8991101 73.046783 787 C00192 AVXURJPOCDRRFD-UHFFFAOYSA-N CHEBI:15429 HMDB03338 M000416_A110002-101-xxx_NA_0_TRUE_MDN35_ALK_Hydroxylamine (3TMS) Yes Thymidine 14.681869 124.112137 5789 C00214 IQFYYKKMVGJFEH-XLPZGREQSA-N CHEBI:17748 HMDB00273 Thymidine No Taurine 17.158538 326.109253 1123 C00245 XOAAWQZATWQOTB-UHFFFAOYSA-N CHEBI:15891 HMDB00251 Taurine, 3TMS derivative Yes Hexadecanoic acid 21.43162 117.03672 985 C00249 IPCSVZSSVZVIGE-UHFFFAOYSA-N CHEBI:15756 LMFA01010001 HMDB00220 M000483_A205001-101-xxx_NA_2082,86_TRUE_MDN35_ALK_Hexadecanoic acid (1TMS) Yes Isomaltose 27.961322 342.996613 126963629 C00252 DLRVVLDZNNYCBX-RTPHMHGBSA-N CHEBI:28189 HMDB02923 Isomaltose No Homoserine 14.598751 232.118378 12647 C00263 UKAUYVFTDYCKQA-VKHMYHEASA-N CHEBI:15699 HMDB00719 M000266_A147009-101-xxx_NA_0_TRUE_MDN35_ALK_Homoserine, beta-, DL- (3TMS) Yes Uric acid 22.403852 441.162506 1175 C00366 LEHOTFFKMJEONL-UHFFFAOYSA-N CHEBI:17775 HMDB00289 M000699_A211006-101-xxx_NA_0_TRUE_MDN35_ALK_Uric acid (4TMS) Yes trans-Zeatin 20.32687 218.102646 449093 C00371 UZKQTCBAMSWPJD-FARCUNLSSA-N CHEBI:15333 HMDB12204 trans-Zeatin No Guanosine 18.262892 203.143204 6802 C00387 NYHBQMYGNKIUIF-UUOKFMHZSA-N CHEBI:16750 HMDB00133 Guanosine No Isoleucine 12.119145 158.135941 6306 C00407 AGPKZVBTJJNPAG-WHFBIAKZSA-N CHEBI:17191 LMFA01100047 HMDB00172 Isoleucine, 2TMS derivative Yes 5-Aminovaleric acid 9.2793711 116.070679 138 C00431 JJMDCOVWQOJGCB-UHFFFAOYSA-N CHEBI:15887 LMFA01100040 HMDB03355 5-Aminovaleric acid No Sisomicin 21.296892 243.210754 36119 C00494 URWAJWIAIPFPJE-YFMIWBNJSA-N Sisomicin No Allantoic acid 26.807171 60.044426 203 C00499 NUCLJNSWZCHRKL-UHFFFAOYSA-N CHEBI:30837 HMDB01209 Allantoic acid No Folic acid 29.506176 295.103119 6037 C00504 OVBPIULPVIDEAO-LBPRGKRZSA-N CHEBI:27470 HMDB00121 Folic acid No Cystathionine 57.795647 196.991714 4083111 C00542 ILRYLPWNYFXEMH-WHFBIAKZSA-N CHEBI:17755 HMDB00099 Cystathionine No Phosphoramidon 37.710963 378.050079 445114 C00563 ZPHBZEQOLSRPAK-XLCYBJAPSA-N CHEBI:45353 Phosphoramidon No Cholic acid 30.404348 87.044167 221493 C00695 BHQCQFFYRZLCQQ-OELDTZBJSA-N CHEBI:16359 LMST04010001 HMDB00619 Cholic acid No Spermine 23.789319 117.03672 1103 C00750 PFNFFQXMRSDOHW-UHFFFAOYSA-N CHEBI:15746 HMDB01256 Spermine No Cortisone 34.904182 361.167938 222786 C00762 MFYSYFVPBJMHGN-ZPOLXVRWSA-N CHEBI:16962 LMST02030090 HMDB02802 Cortisone No Sinapine 16.071128 251.146271 5280385 C00933 HUJXHFRXWWGYQH-UHFFFAOYSA-O CHEBI:16353 Sinapine No Orotidine 5'-monophosphate 28.68884 131.076111 160617 C01103 KYOBSHFOBAOFBF-XVFCMESISA-N CHEBI:15842 HMDB00218 Orotidine 5'-monophosphate No OCTANE 9.7598933 43.054153 356 C01387 TVMXDCGIABBOFY-UHFFFAOYSA-N CHEBI:17590 LMFA11000002 HMDB01485 OCTANE No Lactic acid 8.9425573 147.065613 19789253 C01432 JVTAAEKCZFNVCJ-UHFFFAOYSA-N CHEBI:78320 M000100_A105001-101-xxx_NA_0_TRUE_MDN35_ALK_Lactic acid (2TMS) Yes Salicin 10.572734 87.044167 439503 C01451 NGFMICBWJRZIBI-UJPOAAIJSA-N CHEBI:17814 HMDB03546 Salicin No Tylosin 20.18947 112.124756 5280440 C01457 WBPYTXDJUQJLPQ-VMXQISHHSA-N CHEBI:17658 LMPK04000004 Tylosin No Naproxen 22.520617 243.119995 156391 C01517 CMWTZPSULFXXJA-VIFPVBQESA-N CHEBI:7476 HMDB01923 Naproxen, TMS derivative Yes Ibuprofen 17.870371 251.146271 3672 C01588 HEFNNWSXXWATRW-UHFFFAOYSA-N CHEBI:5855 HMDB01925 Ibuprofen No Linoleic acid 23.991405 202.077682 5280450 C01595 OYHQOLUKZRVURQ-HZJYTTRNSA-N CHEBI:17351 LMFA01030120 HMDB00673 Linoleic acid No Nonanoic acid 12.943908 215.146118 8158 C01601 FBUKVWPVBMHYJY-UHFFFAOYSA-N CHEBI:29019 LMFA01010009 HMDB00847 M000461_A138003-101-xxx_NA_0_TRUE_MDN35_ALK_Nonanoic acid (1TMS) Yes Phloridzin 38.857948 178.982315 6072 C01604 IOUVKUPGCMBWBT-QNDFHXLGSA-N Phloridzin No Phthalic acid 17.360628 147.065613 1017 C01606 XNGIFLGASWRNHJ-UHFFFAOYSA-N CHEBI:29069 HMDB02107 Phthalic acid, 2TMS derivative Yes Z-Gly-Pro 12.099627 77.038597 439540 C01632 ZTUKZKYDJMGJDC-LBPRGKRZSA-N CHEBI:10096 Z-Gly-Pro No Doxorubicin 35.38629 355.069916 31703 C01661 AOJJSUZBOXZQNB-TZSSRYMLSA-N CHEBI:28748 LMPK13050001 Doxorubicin No Cilastatin 11.565216 130.104752 6435415 C01675 DHSUYTOATWAVLW-WFVMDLQDSA-N CHEBI:3697 Cilastatin No Diclofenac 18.728125 251.146271 3033 C01690 DCOPUUMXTXDBNB-UHFFFAOYSA-N Diclofenac No Pyroglutamic acid 15.292622 156.083923 7405 C01879 ODHCTXKNWHHXJC-VKHMYHEASA-N CHEBI:18183 HMDB00267 M000037_A153002-101-xxx_NA_1649,69_TRUE_MDN35_ALK_Pyroglutamic acid (2TMS) Yes Glycocholate 43.070368 175.078583 10140 C01921 RFDAIACWWDREDC-FRVQLJSFSA-N CHEBI:17687 LMST05030001 Glycocholate No Norleucine 11.782336 158.135941 517543 C01933 LRQKBLKVPFOOQJ-YFKPBYRVSA-N CHEBI:36405 LMFA01100042 HMDB01645 M000119_A135001-101-xxx_NA_1332,22_TRUE_MDN35_ALK_Norleucine (2TMS) Yes Methotrexate 15.970743 117.073051 126941 C01937 FBOZXECLQNJBKD-ZDUSSCGKSA-N Methotrexate No Blasticidin S 18.243115 110.109055 170012 C02010 CXNPLSGKWMLZPZ-LBLJTAPMSA-N CHEBI:15353 Blasticidin S No Allocryptopine 22.585641 217.107437 98570 C02134 HYBRYAPKQCZIAE-UHFFFAOYSA-N CHEBI:17390 Allocryptopine No Glycyrrhetinate 17.69972 189.127365 10114 C02283 MPDGHEJMBKOTSU-YKLVYJNSSA-N CHEBI:30853 LMPR0106150014 HMDB11628 Glycyrrhetinate No Alpha-Tocopherol 49.339436 237.130768 14985 C02477 GVJHHUAWPYXKBD-IEOSBIPESA-N CHEBI:18145 LMPR02020001 HMDB01893 α-Tocopherol, TMS derivative Yes Ne-Acetyllysine 14.098057 157.104431 6991978 C02727 DTERQYGMUDWYAZ-ZETCQYMHSA-N CHEBI:17752 HMDB00206 Ne-Acetyllysine No Cytosine arabinoside 29.858268 345.227386 6253 C02961 UHDGCWIWMRVCDJ-CCXZUQQUSA-N CHEBI:28680 Cytosine arabinoside No S-Lactoylglutathione 33.626105 233.083466 440018 C03451 VDYDCVUWILIYQF-CSMHCCOUSA-N CHEBI:15694 HMDB01066 S-Lactoylglutathione No Adenylosuccinate 32.762042 165.531418 447145 C03794 OFBHPPMPBOJXRT-VWJPMABRSA-N CHEBI:15919 HMDB00536 Adenylosuccinate No TRH 39.455234 175.078583 129360500 C03958 XNSAINXGIQZQOO-SRVKXCTJSA-N CHEBI:35940 HMDB05763 TRH No Thioinosinic acid 25.370096 375.201691 3034391 C04646 ZKRFOXLVOKTUTA-KQYNXXCUSA-N CHEBI:2332 Thioinosinic acid No 15-HETE 49.752758 143.085678 5280724 C04742 JSFATNQSLKRBCI-VAEKSGALSA-N CHEBI:15558 LMFA03060001 HMDB03876 15-HETE No Novobiocin 19.689167 197.072937 54675769 C05080 YJQPYGGHQPGBLI-KGSXXDOSSA-N CHEBI:28368 Novobiocin No Protopine 17.174289 117.03672 4970 C05189 GPTFURBXHJWNHR-UHFFFAOYSA-N CHEBI:16415 HMDB03920 Protopine No Tetradecanoic acid 18.948179 117.03672 11005 C06424 TUNFSRHWOTWDNC-UHFFFAOYSA-N CHEBI:28875 LMFA01010014 HMDB00806 M000480_A185004-101-xxx_NA_0_TRUE_MDN35_ALK_Tetradecanoic acid (1TMS) Yes Eicosanoic acid 26.894058 117.036598 10467 C06425 VKOBVWXKNCXXDE-UHFFFAOYSA-N CHEBI:28822 LMFA01010020 HMDB02212 M000489_A245001-101-xxx_NA_2488,6_TRUE_MDN35_ALK_Eicosanoic acid (1TMS) Yes Ampicillin 16.922804 207.119843 6249 C06574 AVKUERGKIZMTKX-NJBDSQKTSA-N CHEBI:28971 Ampicillin No Cimetidine 54.769044 96.504051 2756 C06952 AQIXAKUUQRKLND-UHFFFAOYSA-N CHEBI:3699 Cimetidine No Fluvastatin 17.261206 348.123779 446155 C07014 FJLGEFLZQAZZCD-JUFISIKESA-N CHEBI:38565 Fluvastatin No Furosemide 20.843319 193.049942 3440 C07017 ZZUFCTLCJUWOSV-UHFFFAOYSA-N HMDB01933 Furosemide No Terbutaline 28.742726 355.069794 5403 C07129 XWTYSIMOBUGWOL-UHFFFAOYSA-N CHEBI:9449 Terbutaline, N-trifluoroacetyl-O,O,o-tris(trimethylsilyl)deriv. Yes Timolol 35.130266 268.209167 33624 C07141 BLJRIMJGRPQVNF-JTQLQIEISA-N Timolol No Verapamil 28.811908 116.052734 2520 C07188 SGTNSNPWRIOYBX-UHFFFAOYSA-N CHEBI:77733 HMDB01850 Verapamil No Ritonavir 9.6296576 140.031815 392622 C07240 NCDNCNXCDXHOMX-XGKFQTDJSA-N CHEBI:45409 Ritonavir No Nafcillin 11.030803 229.107574 8982 C07250 GPXLMGHLHQJAGZ-JTDSTZFVSA-N CHEBI:7447 Nafcillin No Sotalol 18.777527 142.104675 5253 C07309 ZBMZVLHSJCTVON-UHFFFAOYSA-N CHEBI:63622 Sotalol No Oxazepam 29.950768 113.132484 4616 C07359 ADIMAYPTOBDMTL-UHFFFAOYSA-N CHEBI:7823 Oxazepam No Prazosin 48.126804 344.06781 4893 C07368 IENZQIKPVFGBNW-UHFFFAOYSA-N CHEBI:8364 Prazosin No Prednisolone 22.486971 265.125488 5755 C07369 OIGNJSKKLXVSLS-VWUMJDOOSA-N LMST02030179 Prednisolone No Procaine 21.310366 155.179398 4914 C07375 MFDFERRIHVXMIY-UHFFFAOYSA-N CHEBI:8430 HMDB13304 Procaine No Penicillamine 13.806152 228.066177 5852 C07418 VVNCNSJFMMFHPL-VKHMYHEASA-N CHEBI:7959 Penicillamine, 3TMS derivative Yes Eprosartan 19.002069 160.078796 5281037 C07467 OROAFUQRIXKEMV-LDADJPATSA-N Eprosartan No Irbesartan 33.633271 233.083359 3749 C07469 YOSHYTLCDANDAN-UHFFFAOYSA-N CHEBI:5959 Irbesartan No Malaoxon 29.525955 99.116905 15415 C07498 WSORODGWGUUOBO-UHFFFAOYSA-N CHEBI:6649 Malaoxon No Repaglinide 20.86759 293.193298 65981 C07670 FAEKWTJYAYMJKF-QHCPKHFHSA-N CHEBI:8805 Repaglinide No Pioglitazone 37.086737 81.988564 4829 C07675 HYAFETHFCAUJAY-UHFFFAOYSA-N CHEBI:8228 Pioglitazone No Perindopril 15.270168 98.096481 107807 C07706 IPVQLZZIHOAWMC-QXKUPLGCSA-N CHEBI:8024 Perindopril No Olopatadine 12.554752 189.076263 25271818 C07789 JBIMVDZLSHOPLA-LSCVHKIXSA-N Olopatadine No Dibucaine 23.449603 254.193466 3025 C07879 PUFQVTATUTYEAL-UHFFFAOYSA-N CHEBI:247956 Dibucaine No Alfentanil 29.730715 228.021866 51263 C08005 IDBPHNDTYPBSNI-UHFFFAOYSA-N CHEBI:2569 Alfentanil No Hexadecenoic acid 21.235565 129.036667 445638 C08362 SECPZKHBENQXJG-FPLPWBNLSA-N CHEBI:28716 LMFA01030056 HMDB03229 M000545_A202001-101-xxx_NA_0_TRUE_MDN35_ALK_Hexadecenoic acid, n- (1TMS) Yes 4-Methoxy-3-indolylmethyl glucosinolate 19.069432 203.143112 656563 C08423 IIAGSABLXRZUSE-UFRBAHOGSA-N 4-Methoxy-3-indolylmethyl glucosinolate No Esculin 18.451283 177.091095 5281417 C09264 XHCADAYNFIFUHF-TVKJYDDYSA-N CHEBI:4853 Esculin No Puerarin 13.363145 326.965973 5281807 C10524 HKEAFJYKMMKDOR-VPRICQMDSA-N CHEBI:8633 Puerarin No Trifolirhizin 38.95648 268.209351 442827 C10538 VGSYCWGXBYZLLE-QEEQPWONSA-N CHEBI:9714 Trifolirhizin No Nicosulfuron 13.141502 213.105347 51380907 C10949 RTCOGUMHFFWOJV-UHFFFAOYSA-N CHEBI:7554 Nicosulfuron No Rimsulfuron 50.866493 247.242218 91779 C10952 MEFOUWRMVYJCQC-UHFFFAOYSA-N CHEBI:8866 Rimsulfuron No Thifensulfuron-methyl 22.177103 175.078445 73674 C10957 AHTPATJNIAFOLR-UHFFFAOYSA-N CHEBI:83453 Thifensulfuron-methyl No Pirimicarb 11.634165 77.022964 31645 C11079 YFGYUFNIOHWBOB-UHFFFAOYSA-N CHEBI:8248 Pirimicarb No N-METHYL-2-PYRROLIDONE 23.5019 99.067879 13387 C11118 SECXISVLQFMRJM-UHFFFAOYSA-N CHEBI:7307 N-METHYL-2-PYRROLIDONE No Sulfentrazon 60.696969 149.014709 86369 C11125 OORLZFUTLGXMEF-UHFFFAOYSA-N CHEBI:9339 Sulfentrazon No (19R)-9-acetyl-19-hydroxy-10,14-dimethyl-20-oxopentacyclo[11.8.0.0<2,10>.0<4,9 >.0<14,19>]henicos-17-yl acetate 30.494165 219.10199 7973 C11777 CHEBI:51574 (19R)-9-acetyl-19-hydroxy-10,14-dimethyl-20-oxopentacyclo[11.8.0.0<2,10>.0<4,9 >.0<14,19>]henicos-17-yl acetate No Sucralose 21.988485 359.206879 71485 C12285 BAQAVOSOZGMPRM-QBMZZYIRSA-N CHEBI:32159 Sucralose No Capecitabine 31.455204 153.163757 60953 C12650 GAGWJHPBXLXJQN-UORFTKCHSA-N Capecitabine No Piperacillin 10.500882 187.15126 43672 C14034 IVBHGBMCVLDMKU-GXNBUGAJSA-N CHEBI:8232 Piperacillin No 4-tert-Octylphenol 16.832984 207.119843 8814 C14205 ISAVYTVYFVQUDY-UHFFFAOYSA-N CHEBI:34445 4-tert-Octylphenol, TMS derivative Yes Diazinon 22.574113 305.142029 3017 C14324 FHIVAFMUCKRCQO-UHFFFAOYSA-N CHEBI:34682 Diazinon No ALPHA-METHYLSTYRENE 46.32152 119.085648 7407 C14395 XYLMUPLGERFSHI-UHFFFAOYSA-N CHEBI:35060 ALPHA-METHYLSTYRENE No DICYCLOHEXYLAMINE 14.259726 138.127747 7582 C14686 XBPCUCUWBYBCDP-UHFFFAOYSA-N CHEBI:34694 DICYCLOHEXYLAMINE No 12-HETE 23.277362 203.143112 5283155 C14777 ZNHVWPKMFKADKW-LQWMCKPYSA-N CHEBI:34146 LMFA03060007 HMDB06111 12-HETE No 1-Naphthylamine 18.940931 117.036736 8640 C14790 RUFPHBVGCFYCNW-UHFFFAOYSA-N CHEBI:50450 1-Naphthylamine No Nonadecanoic acid 25.407586 117.036598 12591 C16535 ISYWECDDZWTKFF-UHFFFAOYSA-N CHEBI:78796 LMFA01010019 HMDB00772 M000492_A235003-101-xxx_NA_0_TRUE_MDN35_ALK_Nonadecanoic acid (1TMS) Yes Norlidocaine 25.010829 128.089035 24415 C16561 WRMRXPASUROZGT-UHFFFAOYSA-N CHEBI:222828 Norlidocaine No Threitol 14.865995 217.107483 169019 C16884 UNXHWFMMPAWVPI-QWWZWVQMSA-N CHEBI:48300 HMDB04136 M000469_A149002-101-xxx_NA_1457,88_TRUE_MDN35_ALK_Threitol (4TMS) Yes Liquiritin 31.16779 347.088135 503737 C16989 DEMKZLAVQYISIA-ZRWXNEIDSA-N CHEBI:80845 Liquiritin No Benthiavalicarb-isopropyl 10.15958 152.052628 53297381 C18415 USRKFGIXLGKMKU-ABAIWWIYSA-N CHEBI:81732 Benthiavalicarb-isopropyl No Tebufenozide 59.327029 87.044136 91773 C18526 QYPNKSZPJQQLRK-UHFFFAOYSA-N CHEBI:38452 Tebufenozide No Prometryn 11.066729 200.121368 4929 C18542 AAEVYOVXGOFMJO-UHFFFAOYSA-N CHEBI:26276 Prometryn No Trifloxystrobin 27.837392 186.131012 11664966 C18562 ONCZDRURRATYFI-TVJDWZFNSA-N CHEBI:81833 Trifloxystrobin No Triflumuron 14.160926 156.026703 47445 C18615 XAIPTRIXGHTTNT-UHFFFAOYSA-N Triflumuron No Methiocarb 16.123431 179.088699 16248 C18651 YFBPRJGDJKVWAH-UHFFFAOYSA-N CHEBI:38508 Methiocarb No Dimefuron 34.931124 205.125946 91612 C18783 DHWRNDJOGMTCPB-UHFFFAOYSA-N CHEBI:81957 Dimefuron No Pyridate 13.613045 207.119843 41463 C18803 JTZCTMAVMHRNTR-UHFFFAOYSA-N CHEBI:81971 Pyridate No Terbutylazine 11.273308 198.167267 22206 C18810 FZXISNSWEXTPMF-UHFFFAOYSA-N CHEBI:30263 Terbutylazine No 7-Methylguanosine 30.891173 73.028488 6474236 C20674 OGHAROSJZRTIOK-KQYNXXCUSA-O CHEBI:20794 HMDB01107 7-Methylguanosine No Droperidol 36.853212 164.966492 3168 D00308 RMEDXOLNCUSCGS-UHFFFAOYSA-N CHEBI:4717 Droperidol No Indapamide 35.645174 383.224762 3702 D00345 NDDAHWYSQHTHNT-UHFFFAOYSA-N CHEBI:5893 Indapamide No Ranitidine 23.838717 112.075706 3001055 D00422 VMXUWOKSQNHOCA-UKTHLTGXSA-N CHEBI:8776 HMDB01930 Ranitidine No Risperidone 40.297695 110.104645 5073 D00426 RAPZEAPATHNIPO-UHFFFAOYSA-N HMDB05020 Risperidone No Carbachol 23.70399 88.075722 521353 D00524 AIXAANGOTKPUOY-UHFFFAOYSA-N CHEBI:3385 Carbachol No Sulpiride 25.334175 130.104752 5355 D01226 BGRJTUBHPOOWDU-UHFFFAOYSA-N CHEBI:32168 Sulpiride No Bezafibrate 13.918423 85.064842 39042 D01366 IIBYAHWJQTYFKB-UHFFFAOYSA-N Bezafibrate No Zopiclone 12.678946 214.100586 5735 D01372 GBBSUAFBMRNDJC-UHFFFAOYSA-N CHEBI:32315 Zopiclone No Aliskiren 51.670122 42.046272 5493444 D03208 UXOWGYHJODZGMF-QORCZRPOSA-N CHEBI:601027 Aliskiren No Decanedioic acid, dibutyl ester 23.169582 185.117126 7986 D03782 PYGXAGIECVVIOZ-UHFFFAOYSA-N Decanedioic acid, dibutyl ester No Alfuzosin 14.248073 334.168793 2092 D07124 WNMJYKCGWZFFKR-UHFFFAOYSA-N CHEBI:51141 Alfuzosin No Metergoline phenylmethyl ester 21.871727 220.133102 1268305 D07218 WZHJKEUHNJHDLS-QTGUNEKASA-N CHEBI:64216 Metergoline phenylmethyl ester No Amisulpride 29.016674 147.080383 2159 D07310 NTJOBXMMWNYJFB-UHFFFAOYSA-N CHEBI:64045 Amisulpride No Atazanavir 8.3542543 155.088669 148192 D07471 AXRYRYVKAWYZBR-GASGPIRDSA-N CHEBI:37924 Atazanavir No Lisinopril 55.128045 333.060272 11865407 D08131 RLAWWYSOJDYHDC-BZSNNMDCSA-N HMDB01938 Lisinopril No Thiamine 30.768105 117.073051 23423984 D08580 JZRWCGZRTZMZEH-UHFFFAOYSA-N CHEBI:49105 HMDB00235 Thiamine No Thiamine monophosphate 32.712645 139.148132 10761 D08581 GUGWNSHJDUEHNJ-UHFFFAOYSA-N CHEBI:18338 HMDB02666 Thiamine monophosphate No Tiapride 10.994876 159.083755 5467 D08590 JTVPZMFULRWINT-UHFFFAOYSA-N Tiapride No 5-Nonanol 8.1566544 75.0261 12202 FCBBRODPXVPZAH-UHFFFAOYSA-N LMFA05000508 5-Nonanol, TMS derivative Yes Phosphatidylethanolamine 18:1-18:1 8.2659866 281.051208 Phosphatidylethanolamine 18:1-18:1 No 2-Phenylaminoadenosine 8.6147242 227.038605 6917803 SCNILGOVBBRMBK-UHFFFAOYSA-N HMDB01069 2-Phenylaminoadenosine No 1-Heptene, 6-methyl- 8.6596338 43.054153 21122 DFVOXRAAHOJJBN-UHFFFAOYSA-N 1-Heptene, 6-methyl- No Ethenodeoxyadenosine 8.706356 88.057808 10945668 XQQIMTUYVDUWKJ-DJLDLDEBSA-N HMDB01786 Ethenodeoxyadenosine No Gallamine 8.7763925 86.096466 67425 ICLWTJIMXVISSR-UHFFFAOYSA-N CHEBI:503442 Gallamine No Pyridine, 2-hydroxy 8.8437593 152.052628 M000413_A105003-101-xxx_NA_0_TRUE_MDN35_ALK_Pyridine, 2-hydroxy- (1TMS) Yes 1-ETHOXY-3-TRIMETHYLSILYL-2-PROPANONE 8.893155 115.057442 101624309 DRFOZBMDVDTHMQ-UHFFFAOYSA-N 1-ETHOXY-3-TRIMETHYLSILYL-2-PROPANONE No 3-Nonanol 9.0548273 73.046783 12216 GYSCXPVAKHVAAY-UHFFFAOYSA-N LMFA05000507 3-Nonanol, TMS derivative Yes 4-Octene, 2,3,6,7-tetramethyl- 9.3530369 69.069946 5365962 TYTFORXQYQCIPE-BQYQJAHWSA-N 4-Octene, 2,3,6,7-tetramethyl- No Cyclopentane, 1,1,3,4-tetramethyl-, cis- 9.3557157 69.069923 6432537 OWHFMVURUNNXMJ-OCAPTIKFSA-N Cyclopentane, 1,1,3,4-tetramethyl-, cis- No 1,3-Dimethyl-7,7-diphenyl-6-oxa-4-thia-2-azabicyclo[3.2.0]hept-2-ene 9.5398407 113.096107 VXFNYXHLTQJLOE-UHFFFAOYSA-N 1,3-Dimethyl-7,7-diphenyl-6-oxa-4-thia-2-azabicyclo[3.2.0]hept-2-ene No UNDECANE 9.6027114 43.054153 14257 RSJKGSCJYJTIGS-UHFFFAOYSA-N LMFA11000591 UNDECANE No 2,2,4-Trimethyl-3-hexene 9.9619812 207.068726 5365974 DPFRBPJIKDMNCN-BQYQJAHWSA-N 2,2,4-Trimethyl-3-hexene No Alanine, N-trimethylsilyl-, trimethylsilyl ester 10.206302 116.065338 520350 FRWXSKQFKDEAOY-UHFFFAOYSA-N Alanine, N-trimethylsilyl-, trimethylsilyl ester No 3-Phenoxybenzoic acid 10.255474 169.104401 19539 NXTDJHZGHOFSQG-UHFFFAOYSA-N CHEBI:72631 3-Phenoxybenzoic acid No ETHYL BENZOATE 10.693991 105.033569 7165 MTZQAGJQAFMTAQ-UHFFFAOYSA-N ETHYL BENZOATE No Bicalutamide 10.949968 259.118225 2375 LKJPYSCBVHEWIU-UHFFFAOYSA-N Bicalutamide No Phosphatidylcholine lyso 18:1 11.053258 144.120377 132993376 WZSWWJLIQCVBRG-UHFFFAOYSA-N Phosphatidylcholine lyso 18:1 No 13-HpOTrE(r) 11.259837 95.036621 73242172 LYFGXCQTRBQQMX-KYLWABQHSA-N LMFA02000112 13-HpOTrE(r) No 4-Aminomethylcyclohexane carboxylic acid 11.358637 174.112854 34001 USROQQUKEBHOFF-UHFFFAOYSA-N 4-Aminomethylcyclohexane carboxylic acid, N,N-bis(trimethylsilyl)-, trimethylsilyl ester Yes Neohesperidin dihydrochalcone 11.681977 145.101196 30231 ITVGXXMINPYUHD-CUVHLRMHSA-N CHEBI:83535 Neohesperidin dihydrochalcone No Phosphonic acid 11.825685 299.071472 3084169 XNQULTQRGBXLIA-UHFFFAOYSA-O CHEBI:30932 Phosphonic acid, tri-(trimethylsilyl) derivative Yes benzoic acid, 4-ethenyl-, 4-[[(methylsulfonyl)amino]methyl]phenyl ester 12.009811 131.08876 71323479 YZIHKLNAWKMKLD-UHFFFAOYSA-N benzoic acid, 4-ethenyl-, 4-[[(methylsulfonyl)amino]methyl]phenyl ester No l-Norvaline, N-ethoxycarbonyl-, hexadecyl ester 12.083871 144.083939 91718827 RDUVCBXLXBYIMA-UHFFFAOYSA-N l-Norvaline, N-ethoxycarbonyl-, hexadecyl ester No 3,3-Dimethylhexane 12.162497 43.054153 11233 KUMXLFIBWFCMOJ-UHFFFAOYSA-N 3,3-Dimethylhexane No 4-Octene, 2,3,6-trimethyl- 12.352655 69.069893 549902 BPHPRVXZLWQTOR-UHFFFAOYSA-N 4-Octene, 2,3,6-trimethyl- No 4-Octene, 2,3,7-trimethyl-, [S-(E)]- 12.467877 69.069923 12567285 RZVNZFWWBLMZCC-LXSSAFMLSA-N 4-Octene, 2,3,7-trimethyl-, [S-(E)]- No Na-Benzenolarginine ethylester 12.487657 215.103195 417068 YQDHCCVUYCIGSW-UHFFFAOYSA-N Na-Benzenolarginine ethylester No 4-METHYL-1-PENTENE 12.584638 43.054153 12724 WSSSPWUEQFSQQG-UHFFFAOYSA-N 4-METHYL-1-PENTENE No Mesotrione 12.899 228.066177 175967 KPUREKXXPHOJQT-UHFFFAOYSA-N CHEBI:38321 Mesotrione No Minocycline 12.984325 231.123169 54675783 FFTVPQUHLQBXQZ-KVUCHLLUSA-N Minocycline No Phosphatidylcholine lyso 18:2 13.143322 279.126373 132993378 HQNGWMLDFPEZSR-UHFFFAOYSA-N Phosphatidylcholine lyso 18:2 No Benzene, 1,3,5-trimethyl-2-(1,2-propadienyl)- 13.168448 143.085571 588776 DNYPZTRMJKEVIO-UHFFFAOYSA-N Benzene, 1,3,5-trimethyl-2-(1,2-propadienyl)- No Ritalinic acid 13.277788 156.12027 59877519 INGSNVSERUZOAK-UHFFFAOYSA-N CHEBI:83481 Ritalinic acid, 2TMS derivative Yes Phosphatidylcholine lyso 20:3 13.401975 233.138809 132993386 BLWVEPQPFFTFIJ-UHFFFAOYSA-N Phosphatidylcholine lyso 20:3 No Tembotrione 13.662445 403.034027 11556911 IUQAXCIUEPFPSF-UHFFFAOYSA-N Tembotrione No BIS(2,2,6,6-TETRAMETHYL-4-PIPERIDINYL)SEBACATE 14.187875 124.112137 164282 XITRBUPOXXBIJN-UHFFFAOYSA-N BIS(2,2,6,6-TETRAMETHYL-4-PIPERIDINYL)SEBACATE No Ornithine-1,5-lactam 14.428098 128.089081 5200225 YCCMTCQQDULIFE-UHFFFAOYSA-N CHEBI:76341 HMDB00323 M000728_A147003-101-xxx_NA_0_TRUE_MDN35_ALK_Ornithine-1,5-lactam (2TMS) Yes ZopicloneA^ 14.602848 233.102478 ZopicloneA^ No Decane, 3-ethyl-3-methyl- 14.834559 43.054153 545661 XIVQUUGRQDHITC-UHFFFAOYSA-N LMFA11000703 Decane, 3-ethyl-3-methyl- No Benzaldehyde, 2-ethyl- 14.996227 223.114807 123406 NTWBHJYRDKBGBR-UHFFFAOYSA-N Benzaldehyde, 2-ethyl- No Phosphatidylcholine lyso 17:1 15.178072 267.086792 132993695 WRNNGLADZYOSJO-UHFFFAOYSA-N Phosphatidylcholine lyso 17:1 No Cetirizine N-Oxide 15.198317 126.01622 45038602 IVDOUUOLLFEMJQ-UHFFFAOYSA-N Cetirizine N-Oxide No ETHYLCYCLOHEXANE 15.328551 69.069923 15504 IIEWJVIFRVWJOD-UHFFFAOYSA-N LMFA11000659 ETHYLCYCLOHEXANE No Adiphenine 15.422857 167.179367 2031 JGOAIQNSOGZNBX-UHFFFAOYSA-N Adiphenine No 2,2-Dimethyl-3-heptene trans 15.535129 69.069923 5352650 BQOCYCICSYUPRF-BQYQJAHWSA-N 2,2-Dimethyl-3-heptene trans No 2,6-Bis(tert-butyl)phenol 15.562073 263.182648 31405 DKCPKDPYUFEZCP-UHFFFAOYSA-N 2,6-Bis(tert-butyl)phenol, TMS derivative Yes 3-ETHYLPENTANE 15.60249 85.101212 12048 AORMDLNPRGXHHL-UHFFFAOYSA-N LMFA11000702 3-ETHYLPENTANE No 1,3-DIMETHYLCYCLOHEXANE 15.66718 69.069946 11564 SGVUHPSBDNVHKL-UHFFFAOYSA-N 1,3-DIMETHYLCYCLOHEXANE No 4-Piperidinecarboxamide 15.702831 112.075714 3772 DPBWFNDFMCCGGJ-UHFFFAOYSA-N 4-Piperidinecarboxamide No 1-Octadecylamine 15.867454 85.101212 15793 REYJJPSVUYRZGE-UHFFFAOYSA-N CHEBI:63866 1-Octadecylamine No 2-[6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol 16.374918 218.166595 3300105 AVNJCDRLZOVEDM-UHFFFAOYSA-N 2-[6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol No 9,10-anthracenedione, 1-amino-4-[(4-methylphenyl)amino]- 16.408564 328.121399 122751 XATMSWLFSJLJTP-UHFFFAOYSA-N 9,10-anthracenedione, 1-amino-4-[(4-methylphenyl)amino]- No 3,4-Methylenedioxymandelic acid 16.859931 223.114807 119618 CLUJFRCEPFNVHW-UHFFFAOYSA-N CHEBI:65054 3,4-Methylenedioxymandelic acid, 2TMS derivative Yes Benzene, 1-(5,5-dimethyl-1-cyclopenten-1-yl)-2-methoxy- 17.412307 187.111694 604555 KVLBTCHVNKTHBS-UHFFFAOYSA-N Benzene, 1-(5,5-dimethyl-1-cyclopenten-1-yl)-2-methoxy- No Acid orange 7 (free acid) 17.567207 77.021767 6799211 VCNKRNUCSFJFQP-UHFFFAOYSA-N Acid orange 7 (free acid) No Galactofuranoside 17.652137 73.046852 FXXMASDJFXBNPL-RSVSWTKNSA-N α-l-Galactofuranoside, methyl 6-deoxy-2,3,5-tris-O-(trimethylsilyl)- Yes 2,2,5-TRIMETHYLHEXANE 17.744629 99.116852 19041 HHOSMYBYIHNXNO-UHFFFAOYSA-N 2,2,5-TRIMETHYLHEXANE No 5-TERT-BUTYL-3,3-DIMETHYL-1-INDANONE 17.879356 201.12735 608582 UAYMLJQAJQASDB-UHFFFAOYSA-N 5-TERT-BUTYL-3,3-DIMETHYL-1-INDANONE No 1,4-DIMETHYLCYCLOHEXANE 18.0051 69.069923 11523 QRMPKOFEUHIBNM-UHFFFAOYSA-N LMFA11000638 1,4-DIMETHYLCYCLOHEXANE No Iminostilbene 18.051825 206.111099 9212 LCGTWRLJTMHIQZ-UHFFFAOYSA-N Iminostilbene No Sphingomyelin d18:0-C18:0 18.121862 209.029083 15081686 JCELSEVNSMXGKA-UHFFFAOYSA-N Sphingomyelin d18:0-C18:0 No D-Arabino-Hexonic acid 18.130845 217.107483 D-Arabino-Hexonic acid, 3-deoxy-2,5,6-tris-O-(trimethylsilyl)-, γ-lactone Yes Lyxonic acid 18.191039 73.046852 152955 QXKAIJAYHKCRRA-UZBSEBFBSA-N M000991_A178005-101-xxx_NA_1715,31_TRUE_MDN35_ALK_Lyxonic acid (5TMS) Yes 20-HDoHE 18.267155 133.06488 16061143 YUZXOJOCNGKDNI-LFVREGEGSA-N CHEBI:72615 LMFA04000033 20-HDoHE No 2,4-DIMETHYLPENTANE 18.386819 57.069916 7907 BZHMBWZPUJHVEE-UHFFFAOYSA-N 2,4-DIMETHYLPENTANE No CIS-4-NONENE 18.52142 69.069901 5364454 KPADFPAILITQBG-VQHVLOKHSA-N CIS-4-NONENE No 4-Methoxy-2-allylphenol 18.550051 176.119553 346056 HINCKJDFBMTHPK-UHFFFAOYSA-N 4-Methoxy-2-allylphenol No 3-ETHOXY-1-PHENYL-1,5-HEXADIENE 18.550309 176.11972 5373742 WTTVTGXLZBPQGO-VAWYXSNFSA-N 3-ETHOXY-1-PHENYL-1,5-HEXADIENE No Mesosulfuron-methyl 18.648879 275.08902 11409499 NIFKBBMCXCMCAO-UHFFFAOYSA-N Mesosulfuron-methyl No 3-Ethyl-3-methylheptane 18.701182 43.054153 140213 HSOMNBKXPGCNBH-UHFFFAOYSA-N 3-Ethyl-3-methylheptane No Thiacloprid-amide 19.159247 128.052628 16212161 LEZHOZPJYAQQNU-UVTDQMKNSA-N CHEBI:83543 Thiacloprid-amide No Trinexapac 19.174539 251.146408 14371531 DFFWZNDCNBOKDI-UHFFFAOYSA-N Trinexapac No 1,5-Anhydrohexitol 19.237802 73.046822 219984 MPCAJMNYNOGXPB-UHFFFAOYSA-N 1,5-Anhydrohexitol, 4TMS derivative Yes Thermopsoside, crotonoyl 19.311938 128.089035 24208689 OAZSPRBLFZZMMR-ONEGZZNKSA-N Thermopsoside, crotonoyl No 2,2,4-TRIMETHYLPENTANE 20.070893 71.085548 10907 NHTMVDHEPJAVLT-UHFFFAOYSA-N CHEBI:62805 2,2,4-TRIMETHYLPENTANE No 1-Decylamine 20.165197 71.085548 8916 MHZGKXUYDGKKIU-UHFFFAOYSA-N 1-Decylamine No Cyclobutanecarboxylic acid, 1-amino- 20.284173 42.033684 40469936 FVTVMQPGKVHSEY-UHFFFAOYSA-N Cyclobutanecarboxylic acid, 1-amino- No Foramsulfuron 20.358308 268.172913 11419598 PXDNXJSDGQBLKS-UHFFFAOYSA-N CHEBI:83502 Foramsulfuron No 1-NONENE 20.587341 71.085548 31285 JRZJOMJEPLMPRA-UHFFFAOYSA-N CHEBI:77443 LMFA11000323 1-NONENE No Tritosulfuron 20.636738 190.171631 11657899 KVEQCVKVIFQSGC-UHFFFAOYSA-N CHEBI:83500 Tritosulfuron No Methyl-Lyxofuranoside 20.692188 217.107391 12889243 NALRCAPFICWVAQ-OEXCPVAWSA-N Methyl α-Lyxofuranoside, 3TMS derivative Yes 1-Piperidinecarboxaldehyde, 2-(1-formyl-2-pyrrolidinyl)- 20.817962 99.067909 574479 XOPGFEQBBMKUNI-UHFFFAOYSA-N 1-Piperidinecarboxaldehyde, 2-(1-formyl-2-pyrrolidinyl)- No TERT-PENTYLBENZENE 21.276258 71.049248 16295 QHTJSSMHBLGUHV-UHFFFAOYSA-N TERT-PENTYLBENZENE No Benzoic acid, 4-(4-butylcyclohexyl)-, 2,3-dicyano-4-ethoxyphenyl ester 21.29871 243.211014 618325 NDMLAEOMQIXOLG-UHFFFAOYSA-N Benzoic acid, 4-(4-butylcyclohexyl)-, 2,3-dicyano-4-ethoxyphenyl ester No Sulfurous acid, 2-ethylhexyl hexyl ester 21.692088 265.125488 6420784 SIYAMXBNJITGLS-UHFFFAOYSA-N Sulfurous acid, 2-ethylhexyl hexyl ester No Trimethylsilyl 2,2-dimethyl-3,6,9,12,15,18,21,24-octaoxa-2-silahexacosan-26-oate 22.448765 117.073059 91709831 DDJQIIBHRUASLH-UHFFFAOYSA-N Trimethylsilyl 2,2-dimethyl-3,6,9,12,15,18,21,24-octaoxa-2-silahexacosan-26-oate No Inositol 22.583487 217.107407 892 CDAISMWEOUEBRE-UHFFFAOYSA-N CHEBI:24848 M000000_A202004-101-xxx_NA_0_TRUE_MDN35_ALK_similar to Inositol (6TMS) Yes Heptadecanoic acid 22.729476 117.03672 10465 KEMQGTRYUADPNZ-UHFFFAOYSA-N CHEBI:32365 LMFA01010017 HMDB02259 M000484_A214005-101-xxx_NA_2177,06_TRUE_MDN35_ALK_Heptadecanoic acid (1TMS) Yes Phosphatidylcholine 16:0-22:5 23.211815 171.083588 24778737 ARDJUHDXABDVFH-ZHSIBHBUSA-N CHEBI:84796 LMGP01010647 HMDB07990 Phosphatidylcholine 16:0-22:5 No Bergamottin 23.274687 203.143204 5471349 DBMJZOMNXBSRED-OQLLNIDSSA-N CHEBI:70476 Bergamottin No N,N'-DIMETHYL-2,2'-BIPYRROLIDINE 23.400204 311.276642 14382599 CUUDITMQWYGVGB-UHFFFAOYSA-N N,N'-DIMETHYL-2,2'-BIPYRROLIDINE No 2,3,4-TRIMETHYLPENTANE 23.404923 99.116905 11269 RLPGDEORIPLBNF-UHFFFAOYSA-N LMFA11000711 2,3,4-TRIMETHYLPENTANE No N-Allyladenosine 23.47945 176.120209 97078 WTYYPLSFICPDGL-QYVSTXNMSA-N N-Allyladenosine No 2,4-DIMETHYL-1-HEPTENE 23.614176 69.069923 123385 CZGAOHSMVSIJJZ-UHFFFAOYSA-N 2,4-DIMETHYL-1-HEPTENE No 1,3-Methanopentalene, octahydro- 23.768423 81.069931 556393 CWYGMIBBXGZPNI-UHFFFAOYSA-N 1,3-Methanopentalene, octahydro- No Butanal, O-methyloxime 23.773172 73.052261 9576980 BMDFNHAUSSAITP-AATRIKPKSA-N Butanal, O-methyloxime No Octadecenoic acid_R1 23.786377 129.036743 5282750 LKOVPWSSZFDYPG-MSUUIHNZSA-M CHEBI:50572 LMFA01030062 M000487_A223003-101-xxx_NA_2281,52_TRUE_MDN35_ALK_Octadecenoic acid, 9-(E)- (1TMS) Yes Octadecenoic acid_R2 23.793686 129.036667 5282750 LKOVPWSSZFDYPG-MSUUIHNZSA-M CHEBI:50572 LMFA01030062 M000486_A222001-101-xxx_NA_2277,83_TRUE_MDN35_ALK_Octadecenoic acid, 9-(Z)- (1TMS) Yes Isorhamnetin-3-O-rutinoside 23.930351 71.081146 5481663 UIDGLYUNOUKLBM-GEBJFKNCSA-N Isorhamnetin-3-O-rutinoside No l-Leucine, N-methyl-N-(2-methoxyethoxycarbonyl)-, tetradecyl ester 23.979751 201.127457 91733217 IPGFTCZIOGCJSU-UHFFFAOYSA-N l-Leucine, N-methyl-N-(2-methoxyethoxycarbonyl)-, tetradecyl ester No OCTADECANOIC ACID TRIMETHYLSILYL ESTER 24.056094 117.03672 87777 DDLPZVTUKLKVQB-UHFFFAOYSA-N OCTADECANOIC ACID TRIMETHYLSILYL ESTER No 2H,8H-Benzo[1,2-b:3,4-b']dipyran-6-propanol, 5-methoxy-2,2,8,8-tetramethyl-, acetate 24.090205 357.169983 632131 GICICPRAWWDLFS-UHFFFAOYSA-N 2H,8H-Benzo[1,2-b:3,4-b']dipyran-6-propanol, 5-methoxy-2,2,8,8-tetramethyl-, acetate No l-Alanine, N-ethoxycarbonyl-, undec-10-enyl ester 24.139605 116.052666 6422313 KROBBJFCWIPTFQ-UHFFFAOYSA-N l-Alanine, N-ethoxycarbonyl-, undec-10-enyl ester No Phosphatidylcholine 19:0-18:1 24.379172 116.052719 Phosphatidylcholine 19:0-18:1 No N4-Anisoyl-2'-deoxycytidine 24.611142 295.172211 191072 ZASFNFUJGOZQBW-GZBFAFLISA-N N4-Anisoyl-2'-deoxycytidine No Kinetin-9-riboside 24.997358 203.115479 20345 CAGLGYNQQSIUGX-SDBHATRESA-N Kinetin-9-riboside No 2-BUTOXY-N-(2-(DIETHYLAMINO)ETHYL)-3-PYRIDINECARBOXAMIDE 25.257826 294.315369 101618146 MCMNJFUSJFHDPX-UHFFFAOYSA-N undefined 2-BUTOXY-N-(2-(DIETHYLAMINO)ETHYL)-3-PYRIDINECARBOXAMIDE No Eicosan-1-ol 25.529095 355.339325 12404 BTFJIXJJCSYFAL-UHFFFAOYSA-N CHEBI:75627 LMFA05000221 HMDB11619 M000746_A232005-101-xxx_NA_0_TRUE_MDN35_ALK_Eicosan-1-ol, n- (1TMS) Yes Sphingomyelin d18:0-C23:0 25.531767 355.33905 76043687 CRPAVAKPGRALOU-UHFFFAOYSA-N Sphingomyelin d18:0-C23:0 No Phosphatidylethanolamine lyso 20:1 25.722201 309.151947 132993469 URXPORXPKXWHEF-UHFFFAOYSA-N Phosphatidylethanolamine lyso 20:1 No Phosphatidylcholine 18:0-20:0 / 16:0-22:0 25.909001 97.002632 Phosphatidylcholine 18:0-20:0 / 16:0-22:0 No NAD+ 26.129052 329.03244 10897651 BAWFJGJZGIEFAR-NNYOXOHSSA-N NAD+ No 2,3-DIMETHYLBUTANE 26.380541 281.051178 6589 ZFFMLCVRJBZUDZ-UHFFFAOYSA-N 2,3-DIMETHYLBUTANE No Haploperoside C Acetate 26.638109 153.163757 20106092 SRRSXTUHQTVABO-UHFFFAOYSA-N Haploperoside C Acetate No Heptane, 4-methylene- 27.148477 110.109055 519193 FYUUBXZYRPRIHC-UHFFFAOYSA-N Heptane, 4-methylene- No rubusoside 27.588578 105.999138 90659180 YWPVROCHNBYFTP-YXHQYMSVSA-N rubusoside No 2,3-Dimethyl-5,6-dihydro-1,4-oxathiine 27.676116 130.044418 548058 PTTNBODNLVGCSY-UHFFFAOYSA-N 2,3-Dimethyl-5,6-dihydro-1,4-oxathiine No 1-(2-(3-CYCLOHEXENYL)ETHYL)SILATRANE 27.75474 174.112854 337486 CTIDMPCTUFVTFC-UHFFFAOYSA-N 1-(2-(3-CYCLOHEXENYL)ETHYL)SILATRANE No Phosphatidylcholine lyso 16:0 27.882302 197.22641 9827122 NEGQHKSYEYVFTD-UHFFFAOYSA-N Phosphatidylcholine lyso 16:0 No Benzenesulfonamide, N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-4-methoxy-3-methyl- 28.223378 158.099609 1260176 DRPJWKSQHCFVEN-UHFFFAOYSA-N Benzenesulfonamide, N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-4-methoxy-3-methyl- No N-Acetylethylenediamine 28.266696 73.052231 66082 DAKZISABEDGGSV-UHFFFAOYSA-N N-Acetylethylenediamine No Pipecolic acid, N-hexyloxycarbonyl-, heptadecyl ester 28.29546 212.237289 undefined 91734563 Pipecolic acid, N-hexyloxycarbonyl-, heptadecyl ester No HENEICOSANOIC ACID TRIMETHYLSILYL ESTER 28.591857 117.03672 526088 RZWSAJMDACSTKQ-UHFFFAOYSA-N HENEICOSANOIC ACID TRIMETHYLSILYL ESTER No 6-Methyl-2-(4-methylphenyl)-7-(3,4-dimethylphenylmethyl)indolizine 29.025653 339.198334 630925 VEJVFOFQEHUNGB-UHFFFAOYSA-N 6-Methyl-2-(4-methylphenyl)-7-(3,4-dimethylphenylmethyl)indolizine No Man6GlcNAc-VI 29.582523 371.297394 132993876 MFJUBYIWHUWRJW-UHFFFAOYSA-N Man6GlcNAc-VI No 1,8-cis-Undecadien-5-yne 3,7-bis-trimethylsilyl ether 31.522442 227.18248 91696575 FDGMUOLQCWPXOG-QBFSEMIESA-N 1,8-cis-Undecadien-5-yne 3,7-bis-trimethylsilyl ether No Rubone 32.524026 175.078445 5951499 VHCQVGQULWFQTM-VOTSOKGWSA-N LMPK12120286 Rubone No N4-Acetylsulfamethazine 33.089873 125.987686 66855 LJKAKWDUZRJNPJ-UHFFFAOYSA-N CHEBI:83457 N4-Acetylsulfamethazine No Phosphatidylcholine 14:0-16:0 33.983556 156.005753 129657 RFVFQQWKPSOBED-PSXMRANNSA-N CHEBI:75062 LMGP01010481 HMDB07869 Phosphatidylcholine 14:0-16:0 No Phosphatidylethanolamine alkenyl 18:0-22:1 34.398262 337.321625 132993589 MIKCEBQQTIVKSQ-UHFFFAOYSA-N Phosphatidylethanolamine alkenyl 18:0-22:1 No Octaethylene glycol 34.944599 117.073051 78798 GLZWNFNQMJAZGY-UHFFFAOYSA-N Octaethylene glycol, 2TMS derivative Yes Ethylamine, N,N-dinonyl-2-(2-thiophenyl)- 35.272432 282.224854 6426104 JIJKVVUKZCSPRV-UHFFFAOYSA-N Ethylamine, N,N-dinonyl-2-(2-thiophenyl)- No Leu-Leu-Tyr 35.95504 121.101196 4584009 UCNNZELZXFXXJQ-UHFFFAOYSA-N Leu-Leu-Tyr No 4-Coumaroylcholine 38.829188 263.131622 156745 WRLCNNSWESNISL-UHFFFAOYSA-O 4-Coumaroylcholine No 5-methoxypodophyllotoxin 40.073152 252.003082 3035544 PDQAOYGENRRPQO-UXDKQJBESA-N 5-methoxypodophyllotoxin No Glucomalcomiin 46.362167 316.032654 132993925 CGAALQATDWOQFD-UHFFFAOYSA-N Glucomalcomiin No 1,3-Dipentyl-heptabarbital 49.900957 361.156006 632353 FQEJSFKPBLLLGV-UHFFFAOYSA-N 1,3-Dipentyl-heptabarbital No Sissotrine 49.950356 163.031509 5358913 LFEUICHQZGNOHD-UHFFFAOYSA-N Sissotrine No Phosphatidylcholine 15:0-16:0 50.152446 190.171616 24778655 LLHISNQVRRYJGL-DIPNUNPCSA-N LMGP01010532 HMDB07935 Phosphatidylcholine 15:0-16:0 No Ajmaline 53.812225 165.011154 6100671 CJDRUOGAGYHKKD-RQBLFBSQSA-N Ajmaline No N4-Acetylsulfadimethoxine 59.933258 240.980484 473359 WIYOSEJTAADVPJ-UHFFFAOYSA-N N4-Acetylsulfadimethoxine No