#METABOLOMICS WORKBENCH BaiRui_20210329_201245 DATATRACK_ID:2547 STUDY_ID:ST001739 ANALYSIS_ID:AN002832 PROJECT_ID:PR001113 VERSION 1 CREATED_ON April 12, 2021, 5:16 pm #PROJECT PR:PROJECT_TITLE Examination of Candidate Differential Metabolites for Lethal Chlorpromazine PR:PROJECT_TITLE Poisoning Using a LC-MS-based Metabolomics Approach in Mice PR:PROJECT_TYPE Original Research PR:PROJECT_SUMMARY With the innovation of metabolite detection technology and the application of PR:PROJECT_SUMMARY chemometrics in biomarker identification, metabolomics has been widely used to PR:PROJECT_SUMMARY identify endogenous differential metabolites after drug poisoning. In this PR:PROJECT_SUMMARY study, ultra-performance liquid chromatography-high resolution mass spectrometry PR:PROJECT_SUMMARY (UPLC-HRMS) was combined with advanced chemometric approaches to identify PR:PROJECT_SUMMARY differential metabolites that are associated with lethal chlorpromazine (CPZ) PR:PROJECT_SUMMARY poisoning and associated perturbed metabolic pathways. Differential metabolite PR:PROJECT_SUMMARY specificity and stability were assessed by comparing the CPZ samples to other PR:PROJECT_SUMMARY antipsychotics, such as perphenazine (PER), clozapine (CLO) and olanzapine PR:PROJECT_SUMMARY (OLA), that are associated with a high fatality frequency and by comparing them PR:PROJECT_SUMMARY to non-drug related deaths (NDRDs) associated with hypoxia. The results PR:PROJECT_SUMMARY implicated three candidate differential metabolites (acetyl-L-carnitine, PR:PROJECT_SUMMARY propionyl-L-carnitine and succinic acid) with a high and relatively stable PR:PROJECT_SUMMARY sensitivity (85.7–100%) following predictive analysis. Additionally, no PR:PROJECT_SUMMARY differential metabolites were identified when comparing CPZ to PRE, OLA and CLO, PR:PROJECT_SUMMARY but all of the drugs showed a similar pharmacodynamic receptor profile. Overall, PR:PROJECT_SUMMARY this study provides a methodological and theoretical basis for biomarker PR:PROJECT_SUMMARY identification in lethal CPZ poisoning (LCP) cases. PR:INSTITUTE new PR:LAST_NAME Bai PR:FIRST_NAME rui PR:ADDRESS Hebei Province, Shijiazhuang 050018, P.R. China PR:EMAIL 15822925144@163.com PR:PHONE 18522889554 #STUDY ST:STUDY_TITLE Differential Metabolites and Disturbed Metabolic Pathways Associated with ST:STUDY_TITLE chlorpromazine Poisoning ST:STUDY_SUMMARY Perturbed pathways and differential metabolites analysis for lethal ST:STUDY_SUMMARY chlorpromzaine poisoning relative to control and non-lethal chlorpromazine ST:STUDY_SUMMARY poisoning group. ST:INSTITUTE Hebei medical university ST:LAST_NAME Bai ST:FIRST_NAME Rui ST:ADDRESS No.9 Tiyu North Street, Chang'an District ST:EMAIL 15822925144@163.com ST:PHONE 18522889554 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:AGE_OR_AGE_RANGE 7-8 weeks SU:GENDER Male and female SU:SPECIES_GROUP Hsd:ICR(CD1) mice #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - FCS1 Phenotype:Lethal chlorpromazine poisoning Other=Female SUBJECT_SAMPLE_FACTORS - FCS2 Phenotype:Lethal chlorpromazine poisoning Other=Female SUBJECT_SAMPLE_FACTORS - FCS3 Phenotype:Lethal chlorpromazine poisoning Other=Female SUBJECT_SAMPLE_FACTORS - FCS4 Phenotype:Lethal chlorpromazine poisoning Other=Female SUBJECT_SAMPLE_FACTORS - FCS5 Phenotype:Lethal chlorpromazine poisoning Other=Female SUBJECT_SAMPLE_FACTORS - MCS1 Phenotype:Lethal chlorpromazine poisoning Other=Male SUBJECT_SAMPLE_FACTORS - MCS2 Phenotype:Lethal chlorpromazine poisoning Other=Male SUBJECT_SAMPLE_FACTORS - MCS3 Phenotype:Lethal chlorpromazine poisoning Other=Male SUBJECT_SAMPLE_FACTORS - MCS4 Phenotype:Lethal chlorpromazine poisoning Other=Male SUBJECT_SAMPLE_FACTORS - MCS5 Phenotype:Lethal chlorpromazine poisoning Other=Male SUBJECT_SAMPLE_FACTORS - FCWS1 Phenotype:Non-lethal chlorpromazine poisoning Other=Female SUBJECT_SAMPLE_FACTORS - FCWS2 Phenotype:Non-lethal chlorpromazine poisoning Other=Female SUBJECT_SAMPLE_FACTORS - FCWS3 Phenotype:Non-lethal chlorpromazine poisoning Other=Female SUBJECT_SAMPLE_FACTORS - FCWS4 Phenotype:Non-lethal chlorpromazine poisoning Other=Female SUBJECT_SAMPLE_FACTORS - FCWS5 Phenotype:Non-lethal chlorpromazine poisoning Other=Female SUBJECT_SAMPLE_FACTORS - MCWS1 Phenotype:Non-lethal chlorpromazine poisoning Other=Male SUBJECT_SAMPLE_FACTORS - MCWS2 Phenotype:Non-lethal chlorpromazine poisoning Other=Male SUBJECT_SAMPLE_FACTORS - MCWS3 Phenotype:Non-lethal chlorpromazine poisoning Other=Male SUBJECT_SAMPLE_FACTORS - MCWS4 Phenotype:Non-lethal chlorpromazine poisoning Other=Male SUBJECT_SAMPLE_FACTORS - MCWS5 Phenotype:Non-lethal chlorpromazine poisoning Other=Male SUBJECT_SAMPLE_FACTORS - FT1 Phenotype:Control Other=Female SUBJECT_SAMPLE_FACTORS - FT2 Phenotype:Control Other=Male SUBJECT_SAMPLE_FACTORS - FT3 Phenotype:Control Other=Male SUBJECT_SAMPLE_FACTORS - FT4 Phenotype:Control Other=Male SUBJECT_SAMPLE_FACTORS - FT5 Phenotype:Control Other=Male SUBJECT_SAMPLE_FACTORS - MT1 Phenotype:Control Other=Male SUBJECT_SAMPLE_FACTORS - MT2 Phenotype:Control Other=Female SUBJECT_SAMPLE_FACTORS - MT3 Phenotype:Control Other=Female SUBJECT_SAMPLE_FACTORS - MT4 Phenotype:Control Other=Female SUBJECT_SAMPLE_FACTORS - MT5 Phenotype:Control Other=Female #COLLECTION CO:COLLECTION_SUMMARY plasma were isolated and then flash-frozen in liquid N2 CO:COLLECTION_PROTOCOL_FILENAME process protocol.pdf CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY Lethal poisoning and non-lethal poisoning animals were given same dose of TR:TREATMENT_SUMMARY chlorpromzine through gavage.Abdominal aortic blood was obtained after death or TR:TREATMENT_SUMMARY poisoning. TR:TREATMENT_PROTOCOL_FILENAME process protocol.pdf TR:TREATMENT drug TR:TREATMENT_ROUTE gavage TR:TREATMENT_DOSE 150mg/100g TR:TREATMENT_DOSEVOLUME 300ul TR:TREATMENT_DOSEDURATION once TR:TREATMENT_VEHICLE Gavage needle TR:ANIMAL_ACCLIMATION_DURATION one week TR:ANIMAL_FASTING one night before experiment TR:ANIMAL_ENDP_CLINICAL_SIGNS stop breathing TR:TREATMENT_COMPOUND chlorpromazine #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 100 μL of plasma or 70 μL of whole blood were added to tubes with ice-cold SP:SAMPLEPREP_SUMMARY methanol (Vsample: Vextraction = 1:3). Each sample was then vortexed for 30 s, SP:SAMPLEPREP_SUMMARY sonicated for 10 min in an ice-water bath, and incubated for 20 min at −20°C SP:SAMPLEPREP_SUMMARY to allow protein precipitation. The mixtures were then centrifuged at 12,000 g SP:SAMPLEPREP_SUMMARY for 10 min at 4°C. SP:PROCESSING_STORAGE_CONDITIONS On ice SP:EXTRACT_STORAGE On ice #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Separation was performed using a reverse-phase (C18) column (HSS T3 column; 2.1 CH:CHROMATOGRAPHY_SUMMARY mm × 100 mm, 1.8 μm; Waters), with a gradient elution of solution A (0.1% CH:CHROMATOGRAPHY_SUMMARY formic acid in water) and solution B (acetonitrile) of 0.3 mL/min and an CH:CHROMATOGRAPHY_SUMMARY injection volume of 5 μL. The elution gradient was set as follows: 0 min, 98% CH:CHROMATOGRAPHY_SUMMARY A; 1 min, 98% A; 12 min, 2% A; 16 min, 2% A; 16.1 min, 98% A; and 20 min, 98% A. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME Waters Acquity BEH HSS T3 (100 x 2.1mm, 1.8um) CH:FLOW_RATE 300ul/min CH:COLUMN_TEMPERATURE 40 CH:SOLVENT_A 0.1% formic acid CH:SOLVENT_B 100% Acetonitrile CH:ANALYTICAL_TIME 20min #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS compound discovery 3.1 #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples FCS1 FCS2 FCS3 FCS4 FCS5 MCS1 MCS2 MCS3 MCS4 MCS5 FCWS1 FCWS2 FCWS3 FCWS4 FCWS5 MCWS1 MCWS2 MCWS3 MCWS4 MCWS5 FT1 FT2 FT3 FT4 FT5 MT1 MT2 MT3 MT4 MT5 Factors Phenotype:Lethal chlorpromazine poisoning Phenotype:Lethal chlorpromazine poisoning Phenotype:Lethal chlorpromazine poisoning Phenotype:Lethal chlorpromazine poisoning Phenotype:Lethal chlorpromazine poisoning Phenotype:Lethal chlorpromazine poisoning Phenotype:Lethal chlorpromazine poisoning Phenotype:Lethal chlorpromazine poisoning Phenotype:Lethal chlorpromazine poisoning Phenotype:Lethal chlorpromazine poisoning Phenotype:Non-lethal chlorpromazine poisoning Phenotype:Non-lethal chlorpromazine poisoning Phenotype:Non-lethal chlorpromazine poisoning Phenotype:Non-lethal chlorpromazine poisoning Phenotype:Non-lethal chlorpromazine poisoning Phenotype:Non-lethal chlorpromazine poisoning Phenotype:Non-lethal chlorpromazine poisoning Phenotype:Non-lethal chlorpromazine poisoning Phenotype:Non-lethal chlorpromazine poisoning Phenotype:Non-lethal chlorpromazine poisoning Phenotype:Control Phenotype:Control Phenotype:Control Phenotype:Control Phenotype:Control Phenotype:Control Phenotype:Control Phenotype:Control Phenotype:Control Phenotype:Control Phenotype Lethal chlorpromazine poisoning Lethal chlorpromazine poisoning Lethal chlorpromazine poisoning Lethal chlorpromazine poisoning Lethal chlorpromazine poisoning Lethal chlorpromazine poisoning Lethal chlorpromazine poisoning Lethal chlorpromazine poisoning Lethal chlorpromazine poisoning Non-lethal chlorpromazine poisoning Non-lethal chlorpromazine poisoning Non-lethal chlorpromazine poisoning Non-lethal chlorpromazine poisoning Non-lethal chlorpromazine poisoning Non-lethal chlorpromazine poisoning Non-lethal chlorpromazine poisoning Non-lethal chlorpromazine poisoning Non-lethal chlorpromazine poisoning Non-lethal chlorpromazine poisoning Non-lethal chlorpromazine poisoning Control Control Control Control Control Control Control Control Control Control (+)-Calycanthine 66359494.86 55879052.18 66716185.51 64727640.48 65195655.39 19497673.03 44305208.37 36014416.49 55140746.16 37293812.18 66033549.88 65578046.67 54055895.1 67376357.57 49192180.74 36110546.39 43218533.98 43587312.44 35633048.02 39138920.91 5259378.931 2485302.749 6825293.334 5541305.399 2452068.69 6121326.52 1390549.863 8693133.995 466869.8754 7243166.011 (±)-2,6-Dimethyl-5-heptenal 43248910.21 27642884.12 36918161.6 28322137.35 28715866.7 34094968.6 48177856.03 37166135.78 47239399.75 36514685.89 10311769.05 15679442.04 17612997.42 18408236.95 16606168.51 28265746.4 27203586.94 12158442.14 33362361.05 25226310.04 52818389.16 46757454.16 39017058.26 36045222.33 44425541.71 47693140.11 41387513.06 43735334.07 42206450.27 44482283.69 (±)-2-Hydroxy-4-(methylthio)butanoic acid 1875692.483 1408317.914 2640151.667 1368760.507 1467932.388 1463593.684 3352605.707 2109314.5 2285966.092 2114015.417 731910.3061 869921.9138 918548.3499 820338.4456 904241.4979 1669629.645 1667824.534 547472.914 2556780.417 2106460.362 1566100.454 1467231.393 3641321.66 2248875.115 1293039.283 2911238.902 3653424.659 2585120.307 1893458.644 2666371.761 (±)-Camphoric acid 821651.3447 1542508.746 6116600.629 4134125.47 3857491.708 945080.8314 1059136.834 1409009.327 3425085.706 1469150.304 4782372.897 6761678.742 8958030.613 6750197.632 8392333.669 4945135.512 8224739.236 3203698.694 5858058.784 9016632.186 773461.8286 1122004.953 821976.2747 677713.5535 1093863.403 383288.8165 290855.4008 565910.6744 526722.4535 713165.1962 (±)-Furaneol 632463.3681 641911.8791 1049807.611 271303.4031 1195391.231 935652.1899 1688673.748 1443054.438 274984.3323 337536.8229 521373.2284 694238.3869 693474.2304 1288023.526 822498.6444 581655.8514 1084232.725 297995.8953 1639954.702 1339396.65 463817.7235 488360.7113 451492.1802 409067.0749 578052.7597 316294.8586 506135.1059 466261.2449 505958.7457 653899.2507 (2S)-2-[(2-Methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid 14373504.65 21585552.2 19701073.93 37550688.66 39030484.75 186425489.4 89641788.64 143085919.5 76913500.13 140886127.9 16832615.56 8888184.565 22032262.97 8176988.091 23007867.2 89485206.24 134705600.2 14445730.79 191922556.3 136932911.3 11904158.33 7682397.83 11675084.91 9392724.941 7817199.462 111906677.4 215285752.4 181552601.6 188651453.1 183742576.1 (R)-3-Hydroxy myristic acid 3969478.84 9364762.409 14995618.25 8665666.987 9096346.865 4086024.951 1479187.562 17966572.06 7493229.101 14781787.29 9844970.815 7458907.189 9285955.664 7643660.418 8363288.123 4777089.802 4682902.49 5519325.441 8675434.25 4424590.734 1924617.995 2279807.571 1984845.854 2161499.668 1611546.917 1075076.836 794036.4921 1606820.459 1778178.228 1502332.19 (R)-3-hydroxybutyrylcarnitine 208268.2777 7637801.4 8632589.259 369149.2916 5804969.021 1328336.271 1016258.758 10562255.68 738110.6987 11024177.4 5891168.296 9880656.453 8147987.687 2901251.936 5887764.311 5158675.512 6309968.915 6155184.926 9086808.519 8886676.729 8421743.378 8324568.773 9094209.378 10412284.47 8396096.146 12535263.54 3669920.927 12151164.48 9462046.011 12936218.67 (R)-3-Hydroxydecanoic acid 1728677.091 4079064.945 4626423.225 4479565.63 4775628.237 2666063.751 1514250.622 6555862.4 3924257.001 6708352.07 4413103.738 2775816.701 5965622.527 3337325.34 15447975.28 4323410.658 4008013.566 2598680.926 4710388.911 4579627.224 11134210.34 15191671.34 15070056.16 12775883.05 14386141.66 10093024.66 5697197.515 8331353.247 8139779.466 9231808.635 (S)-10,16-Dihydroxyhexadecanoic acid 85961.70152 534851.9064 1058659.387 374275.0595 254055.8582 215994.9029 164466.7277 5471665.886 513282.4708 5582381.467 2279792.306 967614.2375 2739556.234 1642066.355 2525257.583 950429.7738 1619100.397 1309027.226 1905333.466 1648305.171 289236.5416 375351.4209 774854.3352 535962.8085 351750.0799 283016.6686 972822.3329 720387.063 633431.5182 687700.5456 (S)-9-Hydroxy-10-undecenoic acid 1228448.426 1099143.394 1111146.052 800568.211 683104.5017 277889.9779 262280.4503 134520.9203 266821.5657 402884.7075 1072635.248 2086770.985 677257.5629 1155880.263 811355.1708 893137.7971 218675.531 344936.8368 132266.3506 665086.3829 420984.9402 741111.9655 755988.224 309802.1727 766547.2786 645563.7063 443706.2467 557128.1691 897081.9234 90693.80241 1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol 14702009.95 14095464.26 15851775.57 14002420.09 11206965.44 11060314.84 16817231.2 15635880.84 16736384.74 17146791.91 18684586.7 11856973.15 15710398.54 23435914.54 17501333.96 15818290.33 17220294.45 8902964.471 13057186.69 22905002.11 23296056.49 19275726.48 22341139.24 21711025.31 19129263.55 22351819.45 16293558.34 15995062.36 26109166.84 18537114.34 1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose 4514663.556 5171387.408 3369688.16 5011830.607 5227201.539 2522399.471 11534072.02 10345541.7 13480541.31 5674561.751 3220663.936 3085447.03 2783620.829 4126350.056 2860369.181 4954592.922 5026065.3 760448.2482 5960266.548 4387991.163 3719104.806 3097848.547 3549060.676 4103546.974 4505489.422 3669352.758 7222141.317 4092508.551 4511343.276 4182183.946 10-HDA 7332283.654 13104559.09 12599217.42 12722891.26 13241862.26 4960219.866 8713577.4 12558654.32 11642838.45 12918219.52 9123493.588 8912003.257 12340100.62 8964435.311 11585130.89 10069603.75 11599981.15 4736158.782 8570822.312 12356870.29 37325253.24 43144954.32 45015528.82 30738871.75 48193640.85 19922938.52 25415963.29 21022265.17 20290369.23 19636155.69 10-Nitrolinoleic acid 6732751.276 8114999.753 10072704 9351066.18 9591180.271 6577836.044 6560774.357 10565534.52 7877545.384 10235495.66 10222019.75 9905821.244 9655406.086 10164077.65 12515860.24 9349532.325 9060284.18 4619324.902 8155701.448 8561216.103 18526511.61 11105144.31 12029914.83 12360240.4 12710291.59 12448423.68 9234214.953 7635999.685 17882917.28 8073881.538 11,12-Epoxyeicosatrienoic acid 1333260.094 809485.4596 2752612.469 5524092.476 4309110.126 11931404.42 2012238.29 22914994.58 4268994.817 24934258.09 731130.9697 535412.898 1064937.552 2347809.974 481817.7833 1397265.445 2116766.535 640010.887 3504632.628 2093485.139 13350945.22 1875753.285 1723596.595 1695841.089 1930660.038 961027.6977 740794.7306 1554244.179 803779.1858 1730312.723 11-Aminoundecanoic acid 11921369.02 15646332.62 18209421.21 12591200.84 12715116.74 9655375.818 11204890.69 15059622.79 16734552.76 14174202.53 12898006.98 17126929.55 17521896.44 18003333.5 15759902.86 17065935.87 12371991.93 10041331.61 12365753.49 13051378.02 35663581.77 18047321.6 18957784.29 16589103.39 14881781.02 21241487.45 15113523.15 15758414.78 21134059.26 14535747.28 11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol 4646278.684 1713192.147 2827638.414 2253901.577 2212732.863 41728.23512 317152.6371 123419.7538 56341.18849 225727.6975 4160955.651 3037486.22 2567836.716 3502712.73 2798733.249 35525.63161 95283.08648 1523312.656 37493.7575 137943.9873 265086.5046 128042.0922 457161.1614 345151.4998 184971.8356 72759.3159 39532.36507 56064.16681 31996.57347 90786.75048 12(S)-HPETE 296561.2777 674423.0566 1135139.223 1711137.134 1677747.031 1650472.813 378379.8826 3258098.382 913182.6279 3638827.519 1683092.548 255077.4332 296698.3291 1038020.246 439852.2047 452821.8078 295840.2208 391908.5373 1463091.197 315975.6882 1513708.458 1345246.965 1254983.11 1484039.599 1380107.336 1309564.043 2204041.515 1090949.763 639781.4435 728904.058 12(S)-Leukotriene B4 319107.5778 1108558.735 1295472.263 1071290.936 1320553.041 557076.028 1009898.991 1627119.939 1006998.769 1017619.038 927480.0779 692839.1259 1020686.275 423809.3543 1268131.606 513629.3312 449891.847 313879.5176 927899.9915 448952.4659 791971.1251 1003646.881 945327.3651 632198.371 831550.2529 175525.6994 690783.983 896009.5169 490124.7969 572210.123 12,13-DiHODE 33534048.09 71941652.12 99942670.5 88539437.93 87267443.9 52399795.38 37883785.01 198975719.4 77515137.9 163855913 100731944.6 83381733.02 71141921.79 88220087.49 76098439.61 77144613.36 72038467.48 48749912.06 82829879.77 78969894.67 76119169.12 89969217.15 90325297.94 71564102.87 91000089.13 72367688.8 70972653.78 65096680.14 59719570.72 71676342.12 12-Hydroxydodecanoic acid 8015750.165 17469647.88 31096323.42 16165714.75 17202403.34 6002913.254 1383354.79 46443884.96 16637151.19 46928972.35 25788107.11 17661034.45 22151964.94 26864124.01 23811782.45 13627081.51 15245982.47 14359966.68 26279567.41 14620941.04 4529062.562 4616335.33 4407526.253 3770368.226 4109242.179 2179388.688 1658612.6 3778702.145 3910157.93 3586444.325 12-Hydroxystearic acid 25587544.61 26636161.91 23603343.47 40752043.5 40024922.74 25065525.48 22461228.43 30083029.98 24306650.54 41285412.39 28963501.74 32786091.38 24521003.2 31308003.52 16983228.81 28767312.15 24234805.49 19195647.87 34028233.26 22602556.14 39298674.78 37233109.14 26654138.37 30737035.51 32327334.95 25887394.72 24502187.94 20057557.32 27431153.93 18974089.19 13-HODE 10819220.86 23547884.13 20204095.93 23070883.43 21587171.93 16254411.05 14325022.18 19960733.74 16674889.04 29412139.86 16682913.76 27483616.56 15170469.47 22046439.43 15508919.29 17760528.37 21976016.58 10110935.9 24780686.18 20763912.6 27958198.73 35595875.22 26790732.87 25990202.17 27237120.85 21313646.39 22226319.44 22023298.32 22647722.7 22910178.8 16-Hydroxy hexadecanoic acid 7541101.511 18891480.23 20105168.27 17151091.58 17477096.32 7566578.487 3155470.263 16445865.16 13343956.64 16079144.3 19582756.55 15784087.02 12380413.11 17966527.98 13513076.94 8185484.963 4644957.28 10091458.36 7763838.741 5032535.22 3517640.404 3762276.776 3727293.402 3800415.135 3374085.348 3282708.5 2044842.234 2546560.559 2591389.372 2994925.764 19,20-DiHDPA 1112210.851 5090356.881 5388502.194 3669811.513 4906217.31 1703286.737 3253727.708 8142082.691 3393446.999 8925881.748 2147019.098 1695017.146 2156070.299 1229236.427 2740910.706 1291702.73 1062513.459 912853.1918 2687870.618 1179885.648 1543613.938 2247455.204 2733477.542 1939625.933 2272876.01 1534342.246 1491482.575 2042782.254 1368255.725 2429055.348 1-Aminocyclopropanecarboxylic acid 13180913.79 17466860.22 15459379.8 13668005.77 16133522.61 10586311.86 18571903.95 5238266.659 11876484.3 7242629.373 15707274.57 13894820.73 23473329.97 19357853.26 17259714.42 8777619.247 9528307.241 19844659.77 5642695.678 9658484.561 17631176.94 12637179.7 10938965.86 10412200.1 16461639.43 9250935.027 7915071.946 8358462.946 11059152.09 10223861.57 1-Arachidonoyl-sn-glycero-3-phosphocholine 2751563371 2490068521 2793229555 2905540388 2987949321 2058100643 2304341570 3897674016 2533201090 3696745376 2277772269 2648016452 2550850821 2227544920 2485920855 2275191146 2982603194 2150483492 2904780230 2684473222 2611354737 3175596480 2985805464 2545427383 3392930589 2912281686 2505634592 3760243690 3187284749 4096991773 1-Hexadecanoyl-sn-glycero-3-phosphoethanolamine 579022403.1 444028518.4 452415246.7 537031496.2 519070650.7 386416642.2 526550272 396377915.8 228612215 374237501.1 395292132.1 315740055.9 355779380.7 411276214.8 380213735.8 498030722 429304671.7 287536983.9 547135428.7 424616496.1 348063662.2 442465643.6 453357161 333580350.5 403254745.3 494339577.4 414135074.1 424216896.6 439853609.2 465054739.8 1-Methylhistamine 36770045.48 14855277.51 19091028.02 7066668.199 6471369.828 4044228.782 7011645.678 6971939.715 4936355.043 6295566.82 6143606.939 2458967.473 1567675.075 8320734.984 1742939.428 1202460.049 4938664.634 4135093.953 3845655.015 2886629.225 27707851.2 23970104.77 11124976.48 14995973.42 21893579.27 4546199.972 1166150.176 1087552.218 1136296.5 1115879.611 1-Octadecanoyl-sn-glycero-3-phosphoethanolamine 134061505.4 115236874.4 108500206.2 120404624.8 112327372.3 133124131.9 83777010.46 117240813.1 129050278.3 112633986.3 112930169 93355883.97 65330579.8 136724502.7 84823657.89 113124641.2 176758483.2 68345022.87 130944743.5 160312868.2 107528891.8 77578385.79 134246156.5 87928716.44 75844856.46 138183704.5 98871745.72 126250133.2 124756795.4 123286765.5 2,2'-Iminodipropanol 202876314.4 215053279.1 124661202.1 173580125.1 206369467.3 22879172.85 98556803.96 43917757.02 32861741.28 39572362.54 20506688.6 90268226.05 79642608.12 176207898.6 48046170.18 22005889.93 71912353.3 26850901.04 24858735.54 63521673.74 104488499.8 96323098.34 185220196.6 151484553.3 158905378.1 37254072.14 26517024.16 14693305.99 37021101.04 16470202.64 2,4,6-Octatriyn-1-ol 30109912.76 18176375.81 14521179.67 14200361.58 12699341.99 4152099.676 72522179.68 20741313.75 25383726.57 22888023.11 6821337.264 5718030.945 7162063.024 9062395.572 8019796 11113750.58 15350453.96 17935369.89 34336664.11 15163737.48 55555026.57 21981583.07 30050513.27 19982218.08 24619834.83 20499820.13 14503309.22 15879707.85 17678248.52 13928329.76 2,6-Di-tert-butyl-1,4-benzenediol 1291740.594 2432646.509 3203476.889 3518342.418 3158941.933 854908.9396 2420777.734 3128907.63 3583794.731 2727930.485 2022951.979 2081279.75 2087830.361 1039813.046 1379567.665 3632875.747 2489433.553 761104.3004 2676230.13 2412096.715 789608.3222 2078478.358 1794248.492 1479800.979 1041931.327 2926848.01 3774528.164 2607093.525 1863366.936 2697165.594 20-Hydroxyeicosatetraenoic acid 97621.86805 150122.4371 109010.0983 713630.9283 97085.57995 453638.6699 192077.5844 369615.7917 156006.8007 1123406.453 313767.4721 252613.1394 619682.5055 588940.2754 866389.2318 341644.142 83876.91073 467259.5655 584580.2409 269186.801 400243.6647 430042.2233 570585.8215 322922.6683 398560.4989 153373.9277 45736.56876 266035.1407 375296.2734 264369.9753 2-Acetyl-4-methylpyridine 27425141.3 14721209.46 11124131.09 10963089.9 9361037.771 2107682.044 66816739.11 17537083.21 22464652.89 19826431.72 5038062.682 3830838.201 5387851.034 7254439.116 6237964.507 8835639.313 12006355.74 16200707.48 28965836.74 12310519.11 33521764.81 14876127.08 24175698.2 16096702.71 16077361.07 15516209.97 12438663.6 12925526.33 13428615.66 11320347.56 2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterin 6819736.263 7568514.946 5958443.619 7284379.331 6484962.356 3986349.618 7897879.694 6837895.287 9565967.934 7324246.557 5469713.933 8469622.099 7392848.971 9836096.073 7300462.94 8035016.192 9118633.027 4608756.041 8161677.094 9312479.127 13143819.01 4994317.776 10183361.15 5384001.549 5423109.069 11494526.72 8225919.92 6951403.345 11559307.19 8514776.326 2-Dodecylbenzenesulfonic acid 38467432.25 39444169.63 46959996.57 37834529.14 35182647.7 20225084.21 27526056.44 38162187.81 31664441.5 36998536.32 40875651.45 2314228.305 41725761.97 34245931.37 41285120.26 44940153.83 45600170.75 21195836.8 38967805.51 46883188.55 29991831.19 9006219.092 12072876.88 55504413.83 8050225.732 28831155.65 50229861.61 28284130.39 58393313.76 38248682.12 2-Ethyl-4,5-dimethylthiazole 19061958.52 12664649.69 24440027.17 12251412.58 14145571.31 21295087.42 34421588.4 23365909.5 38449179.85 22619053.69 14576668.52 21128972.64 8489582.487 26198289.9 10222995.46 11721058.01 16754654.03 15665418.56 17524356.51 20688616.17 11160591.74 18617315.4 22275357.88 18456920.66 18775145.28 20932738.12 25382897.59 20778422.33 23402975.7 17674108.87 2-Furoic acid 17253340.16 12825032.22 13112892.72 15955225.5 19411464.25 11393795.92 19971852.36 18534454.89 12856301.06 22110702.78 4944565.27 7579374.303 5528752.48 11136504.95 6692134.225 5189477.194 3875476.005 6825786.989 8531227.226 3296269.798 6078074.086 2854608.112 3944774.131 6087156.856 2406100.836 4936748.142 3456525.483 5873270.204 2668574.783 10625405.96 2-Hexenoylcarnitine 95023.44701 435046.0394 424333.2432 191590.8291 269139.0637 1312442.695 2340163.124 1569967.303 1835084.228 1881049.335 319041.4009 198262.4516 291792.5905 308474.501 199286.4617 2393416.035 1105129.594 120394.2054 1748320.919 1063063.462 123398.6693 114807.3592 94861.3966 64380.90795 126800.839 1034871.939 670063.5222 1357382.823 1247036.079 1120215.527 2-Keto-6-acetamidocaproate 2868698.78 2720667.462 4601798.825 6943310.302 7019489.142 3610635.444 5269937.653 5395607.557 3409063.123 5434940.596 1186161.352 1070875.042 2011391.336 1777733.833 2291510.839 2023678.19 3104291.287 271389.7695 2641131.103 3018235.369 1579192.362 1307427.045 1727537.386 1325077.791 1405718.587 2126424.937 1688315.599 2723531.953 1959880.877 2858896.851 2-Ketobutyric acid 102917822.6 76713086.16 73351054.98 70040157.43 78015818.85 64975051.42 144366968.9 86811676.89 152801565 86432780.24 49946582.98 53321937.14 60176366.72 67941224.67 61676584.22 82867019.19 91510744.77 47667901.38 156815174.2 95032693 133427462.5 107773652.3 45656457.6 72226017.29 96064271.68 68753437.1 89696739.37 97750820.91 84944945.8 95680595.2 2-Methyl-5-nitroaniline 60800534.57 88529980.58 92179721.31 104192772.7 130547860.1 28403107.89 47933746.1 61694309.4 73101777.87 63742838.06 57179416.36 74412226.3 70148116.57 77922645.16 70101809.56 36492770.44 32713308.01 39167347.4 49987340.28 36884415.9 20632351.73 39876039.23 42214567.82 42574348.07 31302967.34 25021847.62 40245977.57 39189982.94 27774998.34 45756524.75 2-Octanamidoacetic acid 4660581.142 12152640.59 21695452.05 13089715.21 16112695.58 18252968.12 18630857.71 73303390.25 19675345.67 76900456.62 27365668.91 16225277.39 37857466.08 22870550.02 40004491.69 33711845.69 14516250.33 20688172.38 53889489.94 16847543.64 1887376.988 3072397.39 5888420.139 4430175.761 2467217.777 3477180.248 6772005.755 11402687.82 11476379.21 9747808.816 2-Oxoglutaric acid 107486118.1 99271968.89 84492738.85 79721786.02 80583107.5 116327798.9 108286387.4 154208237.1 118069163 152865953.6 68018128 64800419.37 54027150.14 88445028.05 49187719.71 75165688.39 82792581.58 91027411.03 141544135.1 91273403.32 63799553.46 39479644.27 40331331.18 44839677.87 36380873.12 89660789.55 132671394.3 133598548.7 88630316.18 155225983.6 2-tert-Butyl-1,4-benzenediol 2962774.319 3525926.018 6311433.308 6419623.572 6773181.448 2530872.838 3813350.166 4618896.6 5315913.789 3587953.17 6431178.123 5729377.448 7254263.229 6206047.989 7668515.64 4155521.661 4134420.226 2870056.509 5134377.285 4424124.653 3728101.588 4854833.903 4630404.427 3419657.862 4088098.804 3284034.011 4667030.911 3601560.749 2769964.936 3488862.54 2-Tetrahydrothiopheneacetic acid 2273241.439 4138889.12 8983183.033 7034207.559 6020037.609 1867321.395 3435757.721 3235863.755 3964491.983 1228209.969 3545215.288 4098575.928 3880543.171 3760801.454 3729978.388 1672014.844 2292093.819 4882841.663 4174344.715 2462873.717 957933.4373 615944.2644 635791.2917 1209572.746 916198.5395 1282197.013 1409352.692 1278851.983 945937.0652 1079234.527 3, 5-Tetradecadiencarnitine 6989952.249 10046018.98 21851116.19 12753753.41 12207281.22 7911371.589 2534163.248 24087459.91 12476608.58 23253729.04 26471075.74 28678342.21 27988934.74 18668463.51 30092032.27 16717205.68 16624076.55 20203198.13 37639013.49 17161596.05 5497511.775 5720662.854 8069226.285 5936886.434 5059084.45 3606990.248 1362917.172 3690811.371 4632977.191 3485544.033 3,5-Dihydroxybenzoic acid 12414610.37 16950497.99 14666154.17 28046925.23 28166148.2 9583712.386 32169702.53 17903652.77 40285686.88 17684810.22 7659310.509 17900765.3 8670678.548 13142151.2 7885723.502 22802640.17 14488112.61 7108834.846 13901505.4 14783889.71 15076418.71 13059409.54 12378982.23 13887359.07 13713303.22 24131590.62 32260536.91 13077247.17 20394500.95 14189414.68 3-Carboxy-4-methyl-5-propyl-2-furanpropionate 250829.7627 760040.9347 549430.4858 800813.3931 828832.2904 251337.5034 695800.458 611264.6432 755090.1842 723190.9381 589674.2186 365573.1205 748392.4445 887609.6077 528846.8723 781936.7999 647985.3906 232704.6846 543062.5958 663555.9184 557805.0565 706934.5993 793526.2137 634290.1779 708406.1117 958972.4345 1119519.691 885996.2266 719139.1421 717833.4753 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid 2895204.727 3611643.11 3741193.627 5096246.606 5121630.338 2536916.245 6132054.615 3308455.208 4673573.452 4096129.357 2220839.975 3741278.745 3177095.922 3382599.571 4125247.005 3417676.273 3652686.526 2997503.974 4240393.927 4443319.961 3477256.37 2622067.262 3053186.797 3371310.432 2760590.665 4178523.382 4729041.94 3563621.565 3610132.168 3906276.017 3-Hydroxymethylglutaric acid 14409387.35 24466666.91 24437637.2 18792216.45 20297930.24 10054457.26 32801830.01 19622110.42 26213712.46 18615954.96 8036191.046 21108574.98 9391886.677 7487035.867 6113674.821 4421064.746 4346645.084 13883573.27 8411376.034 3719123.966 6394957.404 6938309.094 10782208.32 4909901.929 9013406.025 4084284.732 4600941.703 4450108.476 3385574.365 12703759.47 3-Hydroxysebacic acid 20429316.35 20089947.75 19361538.34 23122285.25 23084189.75 16104050.52 24891884.08 23663385.01 25825488.68 25458946.29 20402708.77 25257748.04 25468051.36 28815422.75 24041370.77 24815055.99 27979649.1 16903708.22 24174786.04 28100846.09 41107097.75 29492504.42 37163481.7 27632594.86 25929148.83 32560152.48 27824177.76 28242259.89 38321612.68 27539807.74 3-Hydroxytetradecanedioic acid 1513346.952 2085866.241 3321719.637 3347190.994 3351706.533 1913469.099 6925815.228 3671270.097 3056642.876 4058739.232 3236737.708 2661996.674 2815555.891 1837278.553 2610539.056 2333062.856 1495911.864 961232.6379 1535200.161 1915219.469 12458373.12 12143740.55 12648449.46 10459306.56 12145657.55 7522915.342 6757323.422 6021611.086 5810422.647 6058036.646 3-Hydroxytetradecanoyl carnitine 1421604.498 2406365.761 738767.8018 3384865.3 3368451.343 1475456.693 599109.3331 881900.1647 626070.5763 819731.2242 9380598.248 9660427.375 10494365.43 5148481.693 11146948.12 5425678.388 3762067.065 5541333.759 5920447.634 4311507.188 947464.5296 575255.8951 1745294.416 874409.699 395299.1729 1654612.764 379859.9681 895664.6676 1863144.048 979485.7637 3-Mercaptohexyl butyrate 37411809.22 27164441.95 46433503.56 21793712.55 24616331.5 36394329.64 55615316.01 44901552.13 47817656.28 38030866.99 61935218.51 72759307.18 58106810.9 51630346.22 64985998.96 50294045.83 66885291.42 37149425.38 69264775.99 65773790.25 95405243.33 100764228.9 105535637.5 91301111.59 97666159.76 111065340 112496476.9 125008199 106211994.2 120064584.2 3-Methylcyclohexanethiol 1562581.141 1441874.456 1635939.362 1732315.791 2738198.905 1281461.357 1960892.848 1184926.881 1835526.506 1533031.339 1096666.867 1477357.361 939736.8644 1809638.529 1214429.87 1367802.107 938393.145 1505827.213 937809.4737 1356651.192 947262.6525 664935.2564 946990.1631 866686.1228 791653.6874 1227136.765 1906271.273 1345358.051 1404397.055 2105126.351 3-Oxotetradecanoic acid 23496257.07 49631082.09 149650381.9 65188748.65 66669809.37 12692040.62 5740818.548 104942249.2 32594308 104251963.9 115585279.2 71609156.37 143316668.4 83500367.25 129403501.8 35805358.43 50129992.19 70050276.39 62378490.18 55992096.67 15827848.65 8299121.192 11571469.55 10521010.05 8691218.006 2191671.839 1758832.392 6736929.369 3361982.678 5365046.88 3-Pyridin-3-yl-2-thiophen-2-ylprop-2-enenitrile 264144.3054 257943.7535 266775.5218 249338.5746 234922.4919 303464.7981 297870.0915 294669.5188 283809.9074 284297.9631 74300.85372 78987.74985 78228.79165 77875.7718 75278.10127 286533.8574 209080.8927 81692.91086 208784.8437 434639.9894 68907.95929 67739.5611 77002.95194 69061.2461 63924.51093 85236.10119 70670.61231 77183.67681 73218.11144 70419.59513 3-Tert-Butyladipic acid 22871200.67 22304563.59 30241124.2 37986383.71 38512698.69 31285661.29 61360928.21 71667112.27 79290285.73 79669932.66 24650131.54 39475531.66 29230561.42 41768590.3 27870937.38 83566671.83 72678630.43 18338832.44 80488239.79 71812070.66 20284669.14 21547184.67 20890392.21 15841777.78 20258011.59 32503472.4 31571355.67 32717964.45 37767071.07 31625466.83 4-Guanidinobutanoic acid 2318019.178 5363606.622 2947500.263 3304895.264 3290842.573 157666.2824 16628111.01 6589482.386 5008310.436 7259664.501 1168888.222 1267321.897 1125440.072 1279617.606 1279175.255 2150416.42 827928.9022 1095952.876 1332380.358 1022804.495 7054419.357 5498702.457 6776256.312 7784324.415 4526706.785 12840597.16 18912903.47 17190416.09 10135889.36 20053190.9 4-Hydroxy-5-methyl-3(2H)-thiophenone 11412496.55 6341088.06 12848285.8 5564174.487 9802124.107 14189802.29 15706043.69 5578854.921 9140804.03 7964194.192 6014321.132 2242679.593 5545351.085 6741601.265 6872107.913 6157683.262 5714056.947 16392063.49 5231579.486 6368913.002 4996674.116 6982566.362 4448307.501 3714676.122 4971334.961 4843387.152 5974414.886 4671196.402 6764587.179 8707173.302 4-Hydroxybenzenesulfonic acid 39493388.21 77422837.77 51345622.76 98191592.64 104611794 129716774.1 149925636.4 334921257.2 200916356.4 325157614.4 72765.80474 71699.48444 69133.13023 96296.4113 69292.08126 81369.53742 54926074.76 64133.0075 98030.79345 84651.64191 105055.2374 87427.32794 97377.58773 76269.43256 83968.48034 91541.46247 75604.65774 143155697.3 138594.0695 117082.6857 4-Hydroxycinnamic acid 291954501.8 215789160.5 173100991.8 135198401.8 137342951.5 12643892.41 672192531.4 266976188 317351672.9 278571044 72242819.92 51094178.02 96480975.36 128930216.6 103973602.6 125104840.6 142085187 152112638 293663279.1 142797616 297151642.1 148545106.1 191779013.7 241052534.4 163569762.7 203595083.8 204115967.4 233282034.5 230025963.2 236070753 4-Indolecarbaldehyde 21012283.06 13846987.49 32473063.61 65215012.56 63399140.48 82671889.42 162110431.2 187552847.3 25585886.07 186053867.1 21536273.8 41482477.08 21963488.75 33620296.94 21481104 42447558.16 77158719.35 18883258 85787679.94 73498567.6 31813629.44 21163081.02 30007149.45 25174661.78 22138546.18 93861702 141465807.7 67300815.24 69090027.75 70370266.34 4-Methylene-L-glutamine 95051307.78 95254303.56 83290623.4 100232155.4 104922386.8 91266540.62 198828925.2 101998714.1 129947801.9 99142644.17 45703057.59 39742914.83 73250070.21 69010452.37 80493068.89 91723195.2 101605397.6 39366703.13 104110673.7 102903482.6 164734383 119273861.1 114182184.5 134906991 120383079.1 166756268.6 174494682.3 101272763.8 149747164.1 46890326.07 4-Oxo-L-proline 55712266.88 79739674.49 81052611.55 80974851.66 94126302.59 69428573.05 86506284.21 169441092.9 54837588.77 167753114.6 48163114.66 53840112.33 49621898.2 63796198.03 48264709.39 37881342.02 57334975.64 43721892.67 68983531.06 63757153.06 70052872.08 54395346.44 70416330.49 67681166.65 49340799.09 46391540.5 55400833 71759578.68 58573547.43 78211787.06 4-Trimethylammoniobutanoic acid 17648009 15968477.74 17900289.31 12769011.19 15385298.41 24303669.88 50304865.56 13781203.63 37896938.11 12967996.53 13444765.23 11975086.58 18625666.41 12096562.31 16608762.04 20877306.46 22677365.19 19033435.6 29405153.32 18019394.51 40186988.16 48763645.5 47322865.82 45990395.72 37434678.2 40039254.1 83847750.65 53154494.9 68179773.15 64917281.53 4-Vinylphenol sulfate 3409506.823 4107334.683 3617050.55 3142422.982 3091728.636 835701.5748 3530142.711 2215173.553 4565445.538 2274826.77 1413901.146 1779183.295 1074256.103 2187464.396 1053574.674 1917357.655 1097174.791 766576.6819 1117551.586 1205427.755 2943779.807 2738256.396 3196198.261 2764052.817 2471020.321 1682482.861 3355652.115 1708619.422 1535149.442 2022407.83 5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid 1114634.658 776095.6332 373287.2308 1404929.578 1555007.056 445293.6116 2593501.368 1490071.63 1806180.242 1561207.436 52286.75613 53468.91962 50637.12084 53024.67595 49875.35898 364963.7468 59906.70408 49748.2385 852806.9949 344772.5907 50017.59644 50478.69649 50949.89447 49635.44274 49302.46958 324707.8425 52809.71913 51772.10746 53198.07487 54029.84464 5-Sulfosalicylic acid 1191995.781 1435651.393 1386761.682 1264943.926 1436893.839 1978582.545 2599629.912 1846947.001 2569831.841 1915747.538 1391537.663 1864468.008 1392451.054 1753958.103 1176462.874 2084003.21 2038360.519 1159107.595 2864177.393 2234527.131 1797898.441 1098478.785 1803687.842 1914817.684 1365059.707 2280967.104 2432827.565 2567072.987 1757104.907 2345923.957 6-Hydroxypseudooxynicotine 2619659.125 2637525.163 2331553.767 2436409.754 2707455.383 1799892.86 2732164.249 3145040.725 2988427.434 2650817.109 2542945.677 3023672.891 3333056.303 4989895.094 3102762.976 3095872.745 4053644.704 1551238.203 2509087.437 3685754.586 5267112.452 2933888.738 5316221.309 3105410.102 1978632.341 4639440.903 2491851.703 3680177.228 4849597.216 3593648.527 9(S)-HPODE 9025191.194 25343006.43 37936223.18 28341164.75 30497232.18 12630042.88 35145201.86 43824395.3 33742163.33 42951242.16 21051390.13 14347821.4 18343717.28 15406523.53 18975375.81 10469481.48 7857554.734 14008156.47 19932140.09 9632825.364 19505966.62 22153695.14 19683270.86 18252802.23 23448959.57 16705155.63 16292137.94 12173885.01 10867082.74 11736500.08 A-12(13)-EpODE 2171252.119 2283255.469 3033055.73 3203619.065 4040636.419 2242005.516 2286702.307 8542166.644 5669631.845 7125606.642 4083091.402 2067862.99 3664045.653 2702982.724 3813998.136 2595389.113 2330232.061 1800586.458 4317375.222 2752724.425 3581105.637 6420001.193 5737358.462 4477106.621 6913411.489 5622324.531 8039186.655 4240295.386 2601448.822 3368619.454 Acetyl tributyl citrate 1877018.675 1480636.293 2784429.437 1889022.415 2036435.849 278272.84 522379.1388 518039.0118 1045864.125 256340.4555 1725200.543 1331041.853 1487830.101 1201364.116 1795846.312 507444.9306 494893.538 776218.9296 665455.0042 494498.8513 1485533.534 1108505.002 1665738.795 1155574.426 1285939.766 370075.9721 202073.3358 389614.2798 165255.2181 155851.8502 Acetylglycine 30492067.4 25810750.72 30129751.62 20609879.72 22324489.64 62574894.69 63081987.3 36671774.8 36750980.33 40934090.78 17626046.05 16806647.88 26538383.39 32589927.31 35083014.58 34305538.59 44414917 22898326.98 54232592.09 43674033.35 32202175.23 19992300.24 24462919.52 23240779.96 19970974.81 51386361.27 47593017.67 50420321.14 31501661.09 42612352.7 Adenosine monophosphate 3533274.238 2681508.453 4786955.468 4133810.847 3589242.434 9868813.418 5348752.259 5165185.455 3370868.292 5602798.007 2490430.104 3108013.474 3254277.317 3845086.91 3336196.943 3192584.308 3713781.74 2975795.318 4777432.136 4330244.549 13613177.88 666889.9628 1598144.828 1469871.25 1502011.979 11665231.58 2740784.385 3648172.806 2062646.315 4371561.385 Alanylglycine 115102452.4 99742342.99 386913593.4 110885984.3 250633817.5 136707809.4 244730926.2 153175882.2 137290007.3 130168093.2 112633165.2 79989928.22 138839894.6 139464196 125122442.4 117995978.5 128398586.2 99529569.26 155588556.1 110430982 165270799.5 90184259.8 190853218.2 120809456.9 101289904.2 127543115.9 101928598.9 135784826.5 141616431.9 160981154.7 Allantoin 167669612.4 154560378 162866900 212118000.7 181373277.6 268511901.7 284541541.2 226353367.4 163656426.8 241971610.8 112497172.8 145978451.6 168940268.1 250467560.3 175395763.9 171894090.1 206266269.9 163258446.3 214824198.1 212829376 72746424.37 67753904.67 83899637.56 77403340.87 68417067.34 87091255.96 78675957.3 97270600.21 60466476.64 104978048.5 all-trans-Retinoic acid 6382329.821 6019330.891 9874074.499 9005853.685 9886515.31 6286187.89 7311026.456 7684064.305 6273083.633 8292811.644 7719176.652 8548133.137 6720439.531 9372487.433 6404687.695 6593385.618 8260593.324 4849641.795 7567980.741 8146435.868 6210225.312 12667627.45 12805289.26 11255327.14 12271161.26 9473095.099 10195934.37 8057878.186 8150900.344 8484149.043 Amidosulfonic acid 15677484.82 15251716.18 17080520.62 13517691.85 19741315.33 9821268.858 19472986.78 13734154.46 11899484.07 16434556.28 10821148.7 13659559.19 7493010.675 16811680.75 8634092.023 7287318.077 5265604.555 9539297.495 9955798.003 7480024.462 11668458.97 5305648.795 4302778.7 7439995.332 5228640.787 5718310.352 4805977.575 7060861.097 3492377.498 11509658.64 Anethole 601398.364 388730.9094 411286.2488 498306.6933 618900.1732 312163.1799 647380.1901 633734.1907 596880.2901 722865.5855 335253.0687 485928.4221 476312.2671 813961.3439 552381.7687 630571.346 853165.5524 330281.2847 712679.6172 906102.4567 1251051.446 435422.8207 1061044.905 644489.4137 417686.6887 964074.696 871892.5383 744916.4419 1209123.524 649301.9719 Artemether 6166220.251 3186700.943 4043134.125 3884968.157 4150445.995 335231.6809 865557.9684 311912.2045 607930.483 351087.7289 1288014.719 2629516.519 1320224.702 6053942.153 1881317.484 75504.36663 245037.3009 905687.2431 360089.9173 170124.7178 154040.8289 645025.2402 473345.8414 369684.4279 592874.0149 149329.6375 225538.9787 224909.5478 126166.2431 174615.1582 Ascorbic acid 123861835.7 203892007.5 188343821.7 55738547.66 48663892.7 19032033.63 210498243.6 119337126.4 172576282.7 128593760.8 114387263.7 52508909.15 116091909.9 78030635.02 132787030.1 91597799.43 30479494.88 49117594.24 126817360.2 26394144.78 15968259.28 143890872.3 42738350.81 39990398.74 135064885.4 136989321.1 160561138.3 221343367.4 98072484.7 247179148 Ascorbic acid 2-sulfate 92409722.8 59427172.04 59051045.86 152435079.4 105541735.6 32091062 41557131.56 65511824.69 36895360.18 63623237.71 73505849.15 70776623.94 66468106.55 94212127.24 107863348.7 39355595.47 64760675.52 26151225.52 36705431.9 42880580.22 29905878.95 33529496.74 45089818.36 33968519.97 34237075.48 24032428.31 27920167.96 27973858.7 24922284.35 29068092.8 Aspartyl-L-proline 16606573.55 10202893.96 20757894.83 7587238.225 8921736.17 13050026 17300883.14 3893378.466 7957894.567 4331966.997 3749180.737 16231572.06 3855491.708 6372538.526 3913713.805 3153537.724 27564422.05 3879220.558 13832018.22 7104845.228 3621661.697 2449776.189 2727538.941 2539938.486 1977984.212 3298223.845 4077363.502 3600923.727 4569705.058 4027220.416 Astilbin 1081623.323 608281.1333 2376393.22 4155856.826 3175233.962 239667.0862 4088062.002 5585358.596 1856272.554 5555509.823 1352161.113 786517.3456 2935701.958 1644760.568 3199862.806 4077474.854 3623170.725 1044237.462 3944875.729 3573582.453 5645554.454 2677358.041 1953155.359 1560201.563 2182029.521 10265194.68 7117589.762 1243404.482 4078401.358 1476786.518 Avocadene 1-acetate 13191032.42 10626403.61 10563996.42 12599743.33 14878562.92 8420254.814 13447583.51 16098785.13 9524750.415 15612924.96 4336894.558 6192042.307 5807658.122 8527398.264 5748497.443 4918861.784 3576536.731 6333136.025 7880496.775 3653940.031 5188356.896 3429757.663 3917570.644 5802660.81 3219061.616 5119106.622 4219784.458 5658838.582 2966059.188 7564697.156 Azelnidipine 13614152.79 9356321.583 21333244.47 22960621.74 24982990.41 10449461.48 15139226.89 23762908.7 19851169.46 21806129.06 14053923.67 14730762.05 14986669.47 11304883.67 12518974.16 32924927.33 23350786.56 8775534.39 21938668.32 22758308.11 12485468.09 13057501.37 19116061.91 10358329.59 9327286.716 26203315.16 12922514.95 15924857.8 15819812.75 16624136.38 Bevenopran 242769.7115 159185.8589 324748.4834 380883.6634 205773.1321 1000468.393 2789334.277 1951528.797 754014.7384 1725513.638 205280.8714 45757.77859 214368.8529 105982.2069 187540.0974 1336525.365 1219848.746 144183.3354 527077.384 1414560.068 640905.5633 362808.742 234596.546 288882.0539 295949.749 1190891.955 1873324.615 1007373.71 1115934.338 1397599.848 Bilirubin 19893677.07 12366183.82 35994217.56 37305832.43 38103474.36 19613371.93 23641144.22 37956127.24 32445637.03 33257788.97 14754276.07 16841814.7 17004460.28 10312624.27 14839035.6 27952895.89 23140189.33 10112987.54 22694974.68 21144778.72 15597006.66 16878745.06 23109500.56 15487866.87 14005544.22 30710862.04 19861048.62 21563580.84 19563352.67 21785075.56 Bisoprolol 2924759.105 2556218.229 4318106.709 3200873.303 2216951.961 607688.1715 1846090.118 5247306.125 2632538.435 3848089.716 8654831.987 9157186.04 5352029.073 7590124.745 5611087.868 2425387.283 2579931.351 4152433.085 5277167.351 3161950.914 2637338.606 3126624.615 2974707.288 2447040.857 2658934.742 1058670.722 411750.2583 1703302.866 428479.3149 767586.2593 Butopyronoxyl 1272900.296 2139693.938 3703430.052 5987937.269 1687226.962 3586115.032 6575550.171 9402137.941 9475986.665 8808475.527 6417314.975 5689830.871 5207688.687 3955036.58 5213765.777 10866530.57 10777273.28 1910762.859 15625742.4 11012971.11 1230675.434 1526593.69 1226312.361 1251264.475 1089112.411 3094569.257 3334042.472 5099156.607 3451181.665 5514654.099 Cascarillin 2483771.815 2255101.608 3973539.693 2376240 3206138.259 2691170.929 5075320.287 5187856.562 3296245.64 2517733.754 4771904.184 5854256.25 4220958.264 6704801.012 4273476.323 4507063.61 5688878.203 3931119.355 5130668.747 5115351.243 7343853.877 8401160.913 5754788.564 7171100.466 8900183.816 5974254.266 6972878.942 4282932.22 6324280.425 4692833.9 Cedefingol 21193620.04 23637583.03 20189124.76 19019499.53 18556436 14729715.87 17404603.18 25230371.36 21579666.7 23400260.03 14058784.06 16637434.67 16991770.39 15260488.15 22547850.3 10631391.94 24491242.83 12381128.57 19797893.33 21631000.3 21950122.02 20357047.13 22062684.01 21630663.9 12684841.48 20931781.86 14802925.79 25196097.02 13922993.67 20975296.5 Chenodeoxycholic acid 812583.8308 1611509.989 2594240.01 1015807.441 1566822.634 199912.2174 1501810.525 3092449.921 588295.4863 3371475.624 1031433.169 602844.8758 419786.2173 479298.4032 440650.3025 615861.9886 348230.8546 609269.1254 1802111.758 458902.9423 1156816.349 1605778.092 1085616.674 1004879.288 1558491.293 1967066.394 124919.526 485975.204 307189.5144 374052.0811 Chlorpromazine 7314355749 6991393879 7215867939 4800573697 5068226021 6659424218 13866122822 8283418517 11747663691 8855024708 3502621881 3559752457 3296813105 2272129635 3271764341 5368520722 5354609875 1697668783 4369516742 6831116527 2088352.408 1826840.56 473782.8574 135935.9944 1287292.107 158250.3956 96207.50156 869342.3052 140335.3565 774653.0392 Cholic acid 26118085.79 7885445.949 43170990.34 23478021.05 24196320.69 4198337.755 76101429.4 41599609 691103.9652 48551637.48 12669930.16 5449381.642 2747119.833 1962116.472 2889142.122 6194623.856 10101068.9 7584358.547 31702521.8 11222800.81 5235317.205 18953475.81 7093504.2 8176928.34 19995907.38 68029087.85 993758.5239 23617646.92 28843639.23 18796009.18 Choline 465370311.7 649320376 583104509.6 660037117.3 639921427.7 703455336.6 1143716014 1550437815 776705624.3 1391827711 302241858.6 257749269.6 330536937.6 262779093.6 284104127.6 359772799.5 374225462.7 125013402.7 557412144.1 502416751.5 376171885.7 422238777.2 351396732.9 383099667.6 380019998.4 413109460 375825402.1 549179954.2 418269528.3 530042771.1 Ciclesonide 2663138.855 3724735.985 5790015.67 2489278.674 2867516.713 2084431.939 4097347.784 3605771.355 4294653.911 4904751.896 8071130.018 5538192.371 3714204.115 4636109.989 3035875.626 4880045.08 3802000.866 1529242.882 2910722.379 4412363.315 6150281.31 5270927.768 5743000.87 7266457.407 5326732.997 6672579.116 3052625.185 5785134.848 5356728.879 3474416.667 CID 12910457 201228.1455 472324.9715 549120.5292 221837.8738 302599.9996 211110.0631 247434.5113 232827.8872 225274.5783 240802.2678 291505.3675 257727.149 265317.9986 766865.576 502444.6547 166613.3026 193947.293 140755.9373 166570.2416 199180.3423 300576.499 271016.2024 238726.4878 234750.2206 272374.3779 239761.874 231334.1695 183902.9195 242551.7604 199449.4624 CID 134693179 248524.2869 845289.3044 2399845.058 1763490.081 1696081.693 80914.38239 284134.7822 768005.6625 78804.13103 998861.9674 229922.6574 597965.0116 60138.23696 691630.6488 62863.05214 57709.68211 52683.26267 169630.7113 124414.0748 56937.72296 453057.5243 3904798.513 823599.7361 1029834.38 3729531.106 198954.5264 44711.32078 54506.15141 46423.55536 55298.45566 Cinnamoylglycine 16220488.83 12332122.23 31048390.45 47079419.55 47761410.59 89136546.74 190349862.8 213972815.5 25346136.45 215899292.2 20787750.73 19703439.4 18479925.61 31340169.2 17831334.04 49034647.17 83786340.51 14690797.34 100230318 82956106.25 16724515.41 13616160.74 16487674.02 14033937.84 14703464.42 120475418.5 185762550.8 84290007.31 84468096.71 86933202.82 cis-4-Decenedioic acid 8936690.997 10401015.02 13848207.85 18956403.91 16229526.07 12894159.69 20342161.91 25183730.42 25461547.9 26532821.14 17516167.48 19015623.48 18282916.04 24832301.69 16523584.01 34028864.07 33852636.79 7279479.87 43621268.07 34409508.37 5975582.525 6471739.453 6068083.525 5139725.33 5511347.358 10530129.53 12829761.92 11438589.65 9287223.157 11627201.3 cis-5-Tetradecenoylcarnitine 21040890.94 46852544.45 84702142.03 46872951.71 45377478.59 23594437.2 15367753.05 161488432.6 82479654.55 162120328.4 106932067.9 69645040.56 116352361.7 58966167.65 121489375.6 68349904 61244311.01 82202474.9 192224073.3 62375527.1 11723199.9 11826002.58 17289732.61 11348515.96 12975285.67 6644647.922 3414637.136 8831832.042 9059137.144 10047231.52 Citric acid 1325591735 1141949049 1148741309 1348018598 1494144033 914360702.4 1666650377 1661346616 1123810872 1735192453 499832378.7 666720856 746335836.7 884594545 607474903.4 504504174.5 451444057 685692744.2 922761480.4 480678799.8 580127523 347629080.5 447910936.3 558749728.3 314077862.6 523202973.6 394409954.1 554504410.8 338510353.6 782166397.2 Citrulline 202864141.1 210068541.8 186988524.8 219443691.4 238380549.9 197440973.7 401111796.9 214703243.1 276380482.6 219035267.8 110812343.8 102544800.8 209707575 172108856.3 221024767.6 253261993.1 264996222.4 112794360 255152968.1 265842299.4 371751508 256774076.1 258802092.5 248095004.9 265176681.7 361714998.8 439593150.9 281960357 341563865.6 292034790.9 Clozapine 5644817.492 7204856.039 1929066.74 661372.6942 693156.4057 5363188.186 13799410.8 810796.9754 1327849.545 1358847.849 2307364.166 40182743.03 2580547.848 5375143.538 2542368.942 3922863.686 2552381.299 2148076.604 2727157.137 2401346.299 17044833.38 4735281.201 2050759.788 39318102.19 4672138.357 2743045.862 2369037.515 2628210.887 3514070.049 2570694.557 Clozapine N-oxide 1053398.701 1213873.586 1204452.293 962365.3074 1006831.35 1043119.246 1090369.316 1216836.891 1111037.362 1210766.056 746260.7169 865561.4241 709647.5326 764085.6038 750617.987 732142.937 668409.745 663617.281 621301.4307 684060.6756 940191.9841 879960.8322 729956.3367 768449.8688 903259.5051 738886.5233 737108.446 680457.9577 924367.0893 742707.8803 Creatine 999207602.5 1222518906 829919540.6 755377930.9 768520094.3 975786185.2 1389215502 838982043.1 1171515915 769537215.2 495026599.2 460647896.5 444605489.9 451389693.4 435172071.9 785726613.2 806069782.7 398709952 1071779077 829543928 978267259.7 1268745645 936162770.9 902275381.8 1287588475 768100586 661288455.2 946201588.1 873529381.4 884098609.8 Creatinine 72039382.87 29537412.86 78304970.43 80552854.76 72635853.43 52560408.66 51812271.12 32124918.71 94945890.56 38405105.96 69188725.69 77367033.08 68013753.84 88411754.84 81811966.49 82218826.27 91525316.55 101377700.5 88060464.68 76275768.79 38173569.51 37873866.47 42872153.24 34136807.44 53347680.22 40709389.24 35132898.43 34531819.6 40507355.47 39665113.44 Cytosine 32510326.02 34651696.16 36757250 28166810.2 21636219.51 16016148.98 22009726.31 25061446.4 28882461.03 24662127.77 32795890.01 40991193.75 29804294.41 31271456.88 30600472.75 22750712.05 22067709.62 30510605.48 26960702.31 23361559.53 16269215.74 21208338.73 20839852.42 19231666.14 22500531.35 16743582.6 15295644.25 19556881.92 16485372.41 20837866.58 D-Xylonic acid 79920413.18 98882937.93 78882030.48 122315688.6 131059516.3 75470375.33 222076698.2 107381383.8 238903802.9 99911821.97 61172567.26 63225892.32 104164695.2 100032090.2 154389915.3 142345648.1 84702330.36 77458974.6 156019210.9 130324180 83670116.33 78731634.18 101162045.5 68151633.42 102611284 129041519.1 81821594.84 99157314.29 90851338.85 84331407.45 dacisteine 5415000.399 4912325.649 5868696.263 4530854.226 3992134.443 5023628.368 10466723.29 2575995.401 5175964.242 2724413.851 747519.2776 346712.3911 410621.8348 890632.1756 632981.262 706072.1684 685032.1216 862999.712 4727483.467 645545.6924 993478.8658 1395226.468 743273.6291 522175.2664 872857.3342 929202.3982 1191051.257 3441106.467 1430128.999 4911429.767 Daidzein 3085061.213 3101482.343 2884506.901 2426592.055 2579893.819 3239768.489 14237610.51 8993039.096 7728285.373 9728160.398 2376424.7 1951840.148 1364454.383 2295625.97 1494900.987 3940198.423 3875137.303 931016.2877 5626450.146 3845613.415 3739100.108 2674801.442 4465821.61 3690889.675 2694886.669 14853702.27 6718038.001 9503028.04 11023198.62 9018987.757 Deoxyuridine 19084974.67 27254616.63 25664915.78 16773347.54 15706975.26 223489.829 16532807.59 7594898.491 19336462.54 6564645.27 20799084.48 19616794.28 17971911.82 23511121.62 33884946.58 12511434.53 9331023.201 19920371 15861270.59 11194150.14 18491562.71 27374222.52 24645097.28 22549055.77 19391267.42 10755515.14 12530935.68 8440413.725 12060457.11 15869834.77 D-Glucuronic acid 250551237.8 417898609.9 427572838.4 120470119.5 108602258.2 41399145.85 471260743.6 347904760 428389452.8 262202322.5 402511446.4 149829073.6 351432056.5 269355670.7 361271253.3 300387738.7 62118101.55 132488398.3 419034472.5 61303600.17 32585547.45 329391810.1 112150870.1 93280326.22 370991409.5 299731211.2 466198471.8 577957424.8 230913856.7 574706302.5 DIBOA-Glc 563975.6588 285168.8727 495562.1943 171559.3762 177909.376 321874.2241 1261959.528 428417.2523 799461.2805 450767.1002 100995.1588 165274.8041 98508.59381 281652.2599 89625.12698 390883.9296 675335.5362 89580.42901 155941.0404 809301.3428 4301936.763 2862575.598 3282230.194 2577803.112 2518919.39 2302978.034 3639879.067 2392223.346 3263105.996 2461320.92 Dibutyl malate 1438272.822 1469243.961 1661237.546 2836696.747 2436639.784 1327471.328 3184655.938 1986721.915 1965944.836 1908708.994 877513.4901 1189679.256 1438918.245 1070770.119 1238414.614 1405764.634 1132282.065 689976.6717 1394265.108 1220713.622 1309110.055 2523664.07 1427639.054 1175048.842 2499734.097 1566515.31 1359831.804 1400891.284 1665637.063 1209030.205 Dibutyl phthalate 11464912.5 12953069.48 16120734.61 14434839.51 16556453.78 7245947.632 9758363.287 18347591.64 14407820.5 19811123.21 7409030.624 9808132.433 7618651.144 7448386.092 7748533.381 16339196.98 8862318.102 4152058.681 9015275.086 9794594.329 9685774.075 11629735.24 16352618.96 7431890.613 10257431.05 11146191.11 6040161.251 8977093.332 11261917.05 7745054.129 Diethyl pyrocarbonate 67397617.83 58877895.15 63888137.64 56674511.05 61730968.8 62776666.1 126161883.2 53434551.04 130726078.6 74176577.98 90520510.95 76198199.19 99116548.09 70750930.21 93939064.83 137588344.3 108458262.9 75471567.7 314017210.6 124636189 55297908.99 31586672.98 69402717.01 59002608.32 62953781.32 50409018.53 81342758.45 67563091.51 59262313.19 71357992.84 Dihexyverine 2626589.72 5372647.5 3030276.955 3480554.914 4844546.013 2986214.008 3816048.856 5158149.419 5536178.356 2339888.25 2540330.754 2865913.95 2194397.524 2532732.987 2346828.318 3100093.707 2655174.135 1874552.628 2104997.676 2485218.712 3919009.082 2796997.563 3390104.902 2091128.543 2247840.119 3714262.932 2301609.518 1968060.57 5660002.234 2943667.763 Dihydromethysticin 731977.4875 503885.602 626535.0904 753066.1585 576401.7639 413167.2194 743156.6969 912970.5074 709724.701 967804.7834 869739.9622 768555.6891 772386.7791 1319976.937 1025243.459 745347.2875 960530.9457 555611.3509 1349456.247 880346.1794 1383697.07 1045298.43 1964864.957 1330701.516 962897.5717 1279190.014 1282074.787 916119.4248 1298802.252 782192.7401 Dihydroroseoside 31923.1488 62307.43111 140815.4546 222148.8448 255684.7513 6263004.316 7188488.402 19482570.28 11529945.16 21103893.08 142438.1125 181601.8305 99575.39486 167860.7335 157375.1686 10414023.59 15904908.33 28861.95928 10146667.19 17156147.84 226764.3074 166833.5696 232064.845 71893.67163 157278.9731 3320991.518 4276050.227 11090451.7 11876585 10502580.09 Diphenol glucuronide 985568.7778 1483441.83 525562.4665 4922699.167 5054179.561 4072890.245 4547899.645 6484185.315 2439128.122 6570724.844 313434.7937 2371508.059 210769.0516 808013.3258 315923.4079 2240410.444 3352110.621 643205.5023 1367003.041 3423544.351 3020737.581 2277404.843 2407986.582 2383956.469 2306542.666 8700339.535 7078496.985 3721804.953 3097493.759 3284693.146 DL-Glutamate 18581624.58 19148223.19 11517174.79 16215247.17 17285411.73 22640049.76 48052423.24 30221275.29 21794796.93 32497241.69 6384296.576 7053192.363 9000280.842 11125935.04 9013373.364 16619766.78 12723738.05 5712267.076 22420231.87 14320633.45 11228753.29 15170973.91 13320927.56 7612138.882 15136132.03 12455929.1 18435421.36 21340544.99 9362879.245 25904852.61 D-Mannose 5469078610 6373407582 6520506872 6841414221 7143045700 5300919696 11461520446 5722947654 13150210926 6025617399 7190681808 7011152732 9014124541 6694042419 11213228021 15395385858 13390802053 7058547250 14227629107 12672283206 5115069792 5371859034 5267477821 4577819619 5458833791 6775709527 6514439470 8126330768 8493783702 7394853390 Docosahexaenoic acid 299668867 176400694.8 271230372.4 264443792.5 241258241 260965342.8 346425278.1 330850164 305421124.2 340860512.1 314923007.9 237970257.5 191387760.6 245001680 189315994.3 207559758.3 201469461.5 139066137.7 437892044.8 173231584.2 142788710.3 164471616.1 153565146.3 196153845.2 153006411.6 106272409.6 87009873.15 142923686.1 135901665.1 168413058.9 Dodecanedioic acid 17918506.52 24333297.56 29335492.16 25053897.57 35419602.13 18826262.92 51463487.58 45107918.49 36855966.68 42236125.08 16323308.83 23556608.62 20350336.66 20046943.26 19050125.61 14973542.34 14203154.98 14505450.12 14151917.3 16020767.25 24501984.21 24558681.27 24743404.5 21274470.07 30699756.24 20296046.83 25921412.81 16700098.45 15173806.04 16046205.4 Dolichol phosphate 2721259.413 2534259.119 1969833.052 3071365.832 3464398.8 2171743.329 2611046.744 2609886.609 3697362.483 2364957.032 2102770.835 2907872.116 4115155.559 2957669.274 3311773.123 2850199.595 3601239.299 2642498.19 3743488.174 3273221.855 4511293.879 2410276.324 4743848.19 2808889.903 3155654.013 4226084.978 3944898.026 3816858.51 4505697.819 3542971.069 D-Phenyllactic acid 24013315.68 26738920.94 28851373.25 32235418.6 31191709.01 8115326.974 49092765.96 18217792.61 27780330.86 18553630.14 12994325.27 19255817.34 21213245.94 21806322.73 21021401.14 21923447.46 15633930.34 11452138.25 15680677.56 16274519.34 14098692.71 12140847.29 21525504.79 16311955.93 12053459.17 37611179.81 22899034.46 19439533.9 11472624 18860848.11 D-Proline 425474490.5 432047271.5 311090829.8 231389170.5 241654359.9 335275802.2 980781118.4 457769143.9 385809674.3 343649924.1 89357296.75 92375307.3 115202685.3 134635833.2 117183874.8 175815968.2 229580788.7 86558094.14 253801463.6 210220191.7 464896539.2 353598078.5 371077392.1 334146914 339588847 403004281.6 421736487.3 154184919.4 178096128.8 390364563.8 Ecgonine 2075133.236 3246430.92 6453231.492 5624933.699 5622309.681 9369145.008 17987275.47 24201483.81 7256865.715 29452010.03 6806181.051 4943583.37 7846059.667 8620347.716 8058452.031 16216849.25 12966050.54 5133235.962 30100327.16 12952067.21 898476.0147 838625.3588 1271708.18 1079105.975 1469458.977 2180578.352 1713144.527 6003385.387 3199389.769 6433065.829 Ectoine 27256172.86 141268735 64121513.05 161500690 159049325 88399721.08 71001975.22 26524243.4 73233794.22 20348732.97 40603289 24343657.54 70508445.18 130527968.3 63903339.45 68485052.35 40814212.24 56008204.76 29466621.36 35203568.42 24735174.05 51920234.95 43160595.22 47513183.57 52448863.8 46264197.1 28693627.18 357824697.4 37465458.78 348997306.7 Enviradene 310254.6278 259149.1059 379972.2032 283587.3959 268598.1112 238158.2384 273753.5426 305331.6519 312862.2554 292688.3493 197670.6051 216143.5954 161668.5764 200818.403 164330.9944 216087.5038 238565.3756 117257.4623 116737.953 203162.0038 282829.5731 198217.7882 245787.1662 186337.1666 295742.3016 260634.5444 185398.7692 174591.4705 254122.8103 189629.5741 Ethyl glucuronide 4434116.528 11994728.4 2099363.602 6159790.949 8369946.261 9097445.209 13780463.89 4444528.546 17880921.32 8962888.677 1298369.567 14605109.79 16305676.46 11855922.91 11500662.55 10983052.14 12288898.59 14988365.39 8629558.924 9404431.271 20324744.89 2203609.779 16035068.87 2421646.896 2550485.995 12114899.06 24728229.22 6555505.946 13985859.69 24122587.22 Ethyl vanillin isobutyrate 5516487.276 6135946.967 6604639.731 4891187.411 5018064.053 4324760.266 5740114.495 6275113.258 7119433.86 5400435.379 6076523.783 4646380.949 3103103.257 6836815.757 3529934.707 4105033.832 6207199.87 3414220.579 4909842.55 2804512.732 13616466.26 9631181.517 9666782.994 7563806.123 7329882.755 9887940.411 6567093.917 7821514.559 10884371.25 6541624.988 Fagomine 48260572.1 52510183.03 56306119.89 60987531.49 63198594.78 36052425.33 67271086.92 50868447.3 63952479.01 46381994.51 45824329.87 46080117.43 43745595.03 57018165.76 39466280.46 55042758.93 39381615.5 38281277.12 58291132.06 39659124.72 34111681.77 40790670.32 47497884.61 37574227.53 41967730.68 45920474.39 38216798.14 53962725.52 38571375.73 49269977.59 Fenethazine 283052.3562 2267079.17 2730130.161 281153.8946 1751269.73 239406.3416 2183365.045 1230664.543 3583408.365 269222.5163 2715395.895 2177463.739 2035617.04 2816943.075 2437639.18 1254008.956 2343991.444 1234710.202 2013411.989 278510.6753 317963.1363 465314.944 391843.6413 400208.1156 430634.9969 368935.6981 317890.7285 286770.8414 339015.445 298037.9762 Floionolic acid 275604.2544 199316.2697 315965.7607 320230.0971 372142.5131 233658.3297 473080.195 573731.8289 980947.656 519054.3876 97560.97698 101714.9401 94289.04259 143352.1604 98836.81358 136157.3431 222900.419 61644.89533 436754.4075 335447.4637 488637.3239 452516.8894 418604.0967 286028.7976 356521.5093 530462.2771 376241.3682 452231.2865 671560.1736 384176.8108 Formiminoglutamic acid 1035006.048 1501206.081 1121622.284 1792607.798 1800779.889 6523995.901 3096580.071 3046084.05 1593952.011 2601731.105 720173.7346 1337603.054 1116336.457 1577547.396 1467914.145 1287344.279 1985314.71 948570.9707 1890210.64 1804759.156 667093.518 415546.1474 1065134.641 675246.2699 445410.5379 4878315.342 14743728.11 2997333.358 3028058.863 3521339.962 Fumaric acid 37563998 23387043.4 17811482.39 21292631.74 22514084.99 15731660.11 40909919.83 23103198.33 22775398.11 13008225.17 8088737.368 8725290.999 9109958.279 13037247.13 9779254.733 14063890.29 13182783.62 13357831.83 21272421.28 16856712.54 13591039.36 13681984.48 12349561.56 9748933.679 13639953.04 11193579.71 16796093.08 22163965.77 14581162.79 24106176.26 Galactitol 9172272.177 27563785.71 54736361.51 4348596.27 6250499.116 2408870.421 12951206.06 6180929.319 7460265.28 5667905.625 3628578.835 5109752.212 5539150.521 5889758.381 5489722.974 7308049.977 4120601.617 4675394.184 5117257.832 5977113.849 3321281.051 2432244.779 3802501.402 2970807.088 2599795.08 3513976.851 3143104.795 3338166.33 4292766.779 3129756.558 Genistein 1252645.694 1529483.535 1751134.814 856898.9967 954235.8828 1751195.643 11970791.48 4786011.329 6917347.851 5451952.5 1402279.438 1201666.723 777435.593 1148669.033 787468.7454 1698382.142 1815587.633 641373.3819 4639965.992 1750608.708 1559721.037 1435612.104 1989064.52 1542011.788 1352347.188 7355102.579 3549969.714 3627381.729 3475749.7 2874541.025 Gluconic acid 101619556.6 90271336.4 131322565.1 158706282 152871801.7 204449471.2 293579281.8 344404114.4 149853542.4 294247872.6 72388261.85 61851938.93 144587744.3 112470605.7 133567804.8 143168510.8 169557618.6 55454520.32 147484660.7 162448209 28619222.05 31859707.22 34968246.17 40444419.39 31880912.59 79563487.48 94079520.53 79964793.08 56969810.32 97030926.69 Glu-Gly 9880368.558 8831549.679 11063957.89 7598998.287 7668503.727 21328105.54 23628493.44 20073663.64 11692722.37 21036424.52 3719570.769 4653082.113 6411980.523 9919947.882 7365872.348 9607343.814 12916384.12 5349755.369 14258537.39 13496659.83 6282230.657 4103942.391 3715119.512 5700225.301 6139023.728 12109235.3 18355194.62 12204530.53 13394264.31 10608211.93 Glutamylglutamic acid 12937813.02 6834673.64 9677952.107 5881064.497 6536482.579 9783935.878 12788568.16 8074017.491 7673362.845 7121665.848 3805227.261 3143745.328 2094651.966 5603420.999 2237682.369 6218902.306 5674566.967 2386158.614 9585093.158 6732725.352 3118675.249 2145832.203 1549399.652 1903785.706 2315314.435 4057595.512 4882951.221 6372228.401 3552832.629 7342296.465 Glutamylmethionine 38409618.58 21287249.13 29483993.54 19135484.33 16745484.91 2201564.171 38897238.63 33151126.8 53421551.63 31501350.64 8107930.911 12670019.46 21852975.78 18465997.5 20432852.4 28269629.1 36908019.46 14923836.94 51194407.96 39012004.99 41564844.79 26220975.19 26063870.93 26698749.4 34709116.71 57454871.97 74206302.74 54688239.32 40103321.08 59163527.75 Glutamylserine 5323172.418 3500981.022 6034893.063 6590642.778 5729936.265 3888922.077 8635068.31 5868633.015 5108091.427 4941131.74 4462029.49 4393646.675 4964313.602 5924037.832 4161041.63 7081882.489 7620091.97 4227828.51 7264555.059 7449064.418 3278922.01 2694252.457 2690305.532 2615696.212 2160275.445 2253438.532 4349612.272 3858200.575 3760789.56 4347741.744 Glutamylthreonine 3547359.37 2602702.87 1694218.274 1911893.746 1436354.104 3230324.636 5166313.185 5684092.704 3992327.449 6662542.803 1072310.344 1882449.307 2045671.064 2351519.403 1625188.571 2605563.958 5187010.41 2139053.976 9218702.813 4725449.601 2617161.108 2585814.893 2318742.835 2307848.642 3589864.491 4133998.366 5457837.147 3785553.2 3531042.225 4618446.14 Glutaric acid 3993952.658 4901565.851 4746646.796 5139072.276 5571437.856 3141293.759 3685871.304 5294814.943 3612955.675 5048430.437 4164956.313 4522858.252 4463457.565 5550995.257 4638473.984 3581685.402 5859772.715 4271465.517 3761390.708 4646270.51 2407411.716 1272907.015 2501191.649 2826155.345 1224558.507 1951479.582 1014666.446 1676065.307 2997642.775 1659455.088 Glycerol 13537352.05 21824015.31 15268226.59 16513069.76 16270274.34 10729608.65 15300006.58 12895345.2 11715118.34 6135284.526 17407403.87 14822393.64 18842462.3 21181071.39 16089026.41 5043472.637 5526219.782 21132422.35 7198660.336 6151638.818 6909541.154 6833093.232 7758832.462 7887477.78 8055941.552 8583355.123 5549115.81 5847995.341 6617839.554 2050701.457 Glycerol tributanoate 48515.40773 49253.73186 110226.8668 127486.3384 60079.20136 63053.42916 527391.8232 895098.6985 840317.8428 935378.4371 58416.38478 36038.91536 75095.41263 80318.68034 74279.66368 797098.692 332619.581 30740.85703 1186852.318 511842.2881 66086.78515 102937.9241 54806.69865 26603.99237 51215.30163 145559.0254 193064.6581 213969.0694 118815.5525 288170.3752 Glycocholic acid 2965771.06 17459921.75 11393334.77 8141089.086 8031469.922 528868.1942 6654128.501 5913204.16 1353067.245 5832665.36 444513.5937 488503.5256 4275809.06 483708.2085 4087445.478 7790615.668 4129667.33 375180.0182 11924658.98 5254286.616 9456183.684 360916.1075 19842870.82 2090928.87 544166.2229 23396232.08 1819626.817 2678288.273 18570819.61 2502053.583 Glycyl-L-leucine 18671382.25 16929584.29 15936881.79 15781045.3 14835909.34 10312575.25 21594928.87 9454024.683 16419373.15 10920809.8 10115004.86 11371426.5 11278533.75 13021989.88 9856309.5 12633625.49 9942552.102 7597310.065 13465630.91 12169843.87 7270205.231 10339655 7474050.505 10695044.17 7476174.027 6614174.992 9345588.193 7855734.771 7976773.863 10847658.39 Glycylproline 13381036.15 6123610.155 11285185.16 17589293.25 4183432.698 4459987.748 10891857.85 7313006.546 7710248.246 3493878.544 5689804.314 5250310.404 7403454.91 8484916.327 6722643.437 2772378.393 3294778.769 5528219.216 3136879.024 4064514.607 3450454.407 3549303.685 3807442.873 3938990.29 3808371.225 4859105.743 7958611.542 5419058.717 4406973.45 6186414.086 Hexadecanedioic acid 2954961.497 12000931.22 28776992.63 13197353.58 15956373.19 5673256.074 8103553.47 22893052.61 11858781.59 24982660.23 14373975.47 12365150.95 16444012.09 7874037.434 16601030.69 4497019.306 4065639.501 8359117.085 7657922.554 3576026.682 5265393.241 3687681.858 4599785.951 2934892.495 3243128.817 1606037.122 1635610.568 2420462.053 1294894.85 2955340.157 Hexanamide 4890015.415 3334843.305 8123187.65 5796941.213 3711526.999 4318985.181 9176259.816 4699585.004 4068983.029 1331799.628 2172711.496 2369300.786 4061772.295 3671743.153 4068677.557 2110037.61 1482678.973 2565767.05 2933452.286 2067794.231 1150952.759 1012234.794 1208730.291 1362350.795 1453511.586 1668868.972 9531250.158 3061259.956 1581135.634 1429119.877 Hexanoylglycine 22465904.64 62981391.56 95475000 77133895.4 73518011.5 136098689.4 143600156.1 308092246.4 136139282.4 297076293.6 195700673.2 123243023.9 201517778.1 156692836.3 206228505.2 198203979.7 139469119.6 141375596.2 374938973.6 138012000.1 8473771.389 13108903.97 31247497.03 23871190.01 12785512.73 57945506.36 133735338.2 151567145.9 153579597.8 151154043.9 Hippuric acid 158890183 96203940.8 117944883.8 236985262.8 248336501.7 136297624.5 498724463.5 371921449.6 79253093.33 360332778.1 76696761.44 104896045.7 61818606.76 126261628.6 61243416.01 111088983.2 217358967.9 55567440.54 148498759.5 218002718.7 190704551.6 149923066.8 149852964.7 121477600 142988962.2 310248042.3 275693928.4 132931951.5 133346383.4 134723720.3 Histamine 11489091.73 1614111.247 5161032.358 1240993.793 1695900.61 2164117.847 1729899.717 1301128.95 1378623.393 1717141.157 5154931.222 2073700.092 1502728.388 2247376.371 1150050.094 1078726.143 1690288.97 1868701.953 2343621.121 2397352.202 12219856.1 48453692.85 10886781.34 14675303.72 46756123.27 15506172.33 1485009.944 2066464.743 1426204.256 2445801.557 Hypoxanthine 25799916.19 43428302.47 27256942.41 34675585.13 33633819.21 18101861.88 24412619.72 27771697.68 18583503.27 26832805.01 11864231.32 9989780.616 12447774.69 14075480.12 14481536.11 12539744.9 14893498.85 6488093.302 15998702.72 13101240.07 30586352.27 42134126.02 30382800.81 29664566.47 41517926.48 20015412.4 15927892.73 20775804.03 15679713.35 18422468.1 Indole 2384889.385 935551.1842 1948707.265 3908369.467 4018419.704 2240359.171 8098332.696 4503193.059 1414644.367 5847974.083 880824.7058 1245676.183 734781.5703 1412044.204 837091.6773 1114856.339 2621365.477 644783.659 1910582.496 2892637.411 2568974.111 1737142.965 1955807.58 1571117.731 1661238.361 3864750.81 3944627.316 1866465.943 1717668.608 1841717.079 Indoleacrylic acid 4010800.065 3206624.648 2309236.57 3394502.902 3503055.168 739191.8241 4436443.58 2546104.995 4651044.936 2395482.948 1712808.756 3718825.681 2857598.217 4837388.947 2257433.586 1282370.77 1334295.222 2518960.718 1671559.657 1557105.511 2905888.224 2020065.266 2200845.414 1873672.229 1931607.166 2823895.38 3387997.749 3253480.238 1914595.73 3652769.893 Indolelactic acid 191111877.4 166798934.5 182217079.2 185796261.5 187970699.6 39121204.42 189479720.8 82271010.51 161406630.4 79838301.25 118203033.3 246650045.6 142236971.7 268892848.7 143203170.2 86806867.47 54195884.77 102945614.2 65123600.16 55275966.32 58335574.66 68221808.94 83961006.11 66929776.53 63002248.17 54691195.91 50365498.84 59262116.41 41032482.9 54294241.98 Indoxyl sulfate 259058412.3 150089092.1 193288500.2 489121210.6 528142489.2 269850084.4 426256626 311061416.8 235659116.4 307942926.9 44808686.92 128086.152 143838705.3 245102658.5 164861954.2 134372555.1 230483457.6 74503.02633 199899549.1 212280074.9 154509.9224 227860.5938 378391915.6 121075.5939 325800072.4 123234653.1 86987.11273 114157495.4 103043052.8 90100.4685 Isobutyrylglycine 16239175.57 44753688.65 35477852.44 43664749.31 41490461.02 86881692.41 311083526.3 167598209.5 69605212.65 158881465.5 33478097.41 39419122.9 35060106.97 37346568.98 39630606.6 22595602.69 26238332.76 55884967.48 51231131.91 28291104.04 7941356.87 11068989.99 18515921.14 20491833.52 10694175.02 35361677.3 123041451.5 120672746.5 71671966.86 129718782.7 Itaconic acid 263404331.5 434027781.9 443319396.9 123603891.6 114606997.2 21958263.8 494668664.8 360487642.2 449816123.9 268640081.1 416439335.9 158438571.2 361898810.3 290734730 373696999 309469213.9 72758828.1 128614663 430911924.9 74015107.45 37507912.44 339921763.4 121323494.5 99608712.5 377665555.2 310536295.6 473256061.5 593276292.3 238728450.4 586028769.6 Kyotorphin 2309200.356 2541782.567 2351544.359 3091359.667 3009661.081 2130883.133 3392741.621 3871768.115 2624555.206 3890225.247 2895787.612 3779077.14 4266928.984 5062680.907 3629820.957 3999760.155 4406798.389 3297068.064 4965887.149 4202470.568 5595165.409 4198268.324 7161809.333 3646700.651 4029461.832 6551702.215 5185344.637 4570394.26 5536571.505 4299819.438 L-Acetylcarnitine 253249927.5 184461533.2 290130464.7 198564311.6 171181403.4 219339577.6 368468610.7 273989427.7 219515067.9 259680234.4 244222813.2 322262504.4 217795117.5 226106178.7 216213681.3 173101579 213724524 197868067.8 197972680.8 233419252.8 592867698.8 790278751 691460973.3 711207294.5 718329476.2 560060421.1 507961378.8 633538501.3 571239225.5 686542104.8 L-Arginine 529504529.6 454033173.5 408466185.7 449712561 340668993.5 242455473.6 684944851.2 180303118.1 409261875.8 152397891 352002622.3 223446707.7 354948537.9 250391849.2 315447042.8 350606109.9 376756843.9 233381210 501228970.3 171051317.4 668668837.6 454275714.8 506330930.9 456415911.6 478700518.7 375976212.2 378451412.1 408735487.2 616024784.7 360402945.1 L-Asparagine 45196111.49 38477878.31 29952361.79 42308257.41 41674666.86 115961372.9 75953267.58 57142444.9 45836245.04 53034672.62 36813821.27 27088770.45 44351186.63 27336395.64 28426214.35 49764431.31 73782816.46 21276995.18 48938513.78 99255591.11 40284421.27 14232293.48 11721938.52 9440553.533 10899472.06 18386942.33 12004777.15 56732766.45 19450601.66 61678564.31 L-Carnitine 350755838.9 275409913.9 249120686.2 219019362.7 277014511.4 456476753.3 418729284.5 284537276.2 599982772.1 265957520.3 426866803.6 415428239 506375390.1 350780996.9 493003103.8 854439106.8 840878706.3 275672408.3 815532299 852489977.7 755127340.9 957421056.7 789241281.5 780837091.9 830901258.2 1241207389 1188149973 761231019.1 1293652316 806689391.8 Leucyl-Glutamate 33386992.08 25708682.28 25454812.98 19580664.33 19568048.41 39535219.2 72823212.55 62880042.38 49784856.39 59860104.04 13725755.44 15113492.77 16458227.26 43465492.51 15500047.89 44159643.29 55178500.46 9719660.533 70772010.12 55266556.91 30221821.48 34260723.41 31917561.81 24948035.33 30744256.23 58070154.35 62763422.74 57302209.36 43388421.87 55003702.69 Leucylproline 24760669.01 8242583.623 21831682.13 3745597.112 3918435.128 9891508.926 45650602.29 2872318.943 14977563.29 4416271.051 474071.9986 1093747.881 819113.9711 500145.1061 443685.8327 507306.1969 459585.5304 424190.0334 477370.7311 461973.1546 686064.1853 553190.6359 540821.9406 509349.0729 519364.6532 515321.5585 454448.0092 448418.7134 575287.9251 507390.1523 Levulinic acid 1505155.92 2279328.511 1594296.639 1150523.12 1931567.392 2245265.565 1402385.544 1688920.641 2335348.965 2066907.476 2067473.073 3005587.68 2242600.182 2877457.847 2992753.343 2986224.601 3204840.472 1547155.688 2165884.859 3616334.429 4951976.964 2326628.373 3655578.398 2440311.443 2567172.961 3393916.267 1879604.152 2698883.274 3858593.663 3026386.176 L-Glutamine 395168180.8 442515398.1 421517978 446711788.2 323835763.8 503297563.1 613214591.5 389770068.2 392298403 345726986.2 416338183.1 330219971.5 583083386.7 441489030.2 513165251.4 421453319.3 461963429.1 386649529.5 600185337.4 527216511.3 619237960.2 487820013.4 517128083.2 484630399.7 541440994.5 448021609.5 486219675.1 564525024.6 561970245.4 525444830.2 L-Histidine 220144134.9 129090249.7 127098520.5 165269234.7 133088801.5 86055669.22 185785770.3 136101451.7 126159698.8 127563661.7 97576534.79 91662182.99 101482663 88974771.86 103834660.4 53908467.4 95975357.87 59644391.64 138665977.2 134890465.7 109796839.1 131706091.6 113870205 105339256.8 94182538.73 116930727 141002972.9 135170949.2 147212841.9 105948465.8 L-Lysine 886593270 612664170.7 572164466.2 509184425.2 510326011.9 313956565.6 985876143.6 447033888.5 693092135.3 434426252.6 307056892.5 353745887.1 376052995.1 320076157.2 384505375.3 378290085.2 448406368.6 225100471.8 507106936.9 453450909.2 876421931.9 609464272.8 716045294.2 691593949.4 635146064.4 475256794.3 398057340.4 517547117.9 564333294.1 475805162.6 L-Methionine 1049274328 670616623.7 857190250.4 698749224.2 732013735.5 849274998.6 1164541038 906005914.6 1112508694 894841136 293406413.4 367726796.3 412822314.2 447126192.3 345082128.2 689335396.8 646983002.9 259971374.3 840954485.1 622045751.4 1341097000 1120300823 1001692193 828712184.4 1003034418 1136713005 983542985.6 1041369986 1153164963 1012370353 Lopinavir 33191949.22 29693776.39 48921709.45 15434742.89 53476531.28 19061462.74 33026457.76 20940552.34 8569082.621 19207166.11 45570826.5 35470143.84 32735784.31 10590238.47 28416993.97 26310482.31 38241547.66 18846155.1 32019691.74 35781779.03 18098902.36 57702653.51 57698471.28 46464662.25 56608511.83 51713863.57 6626132.158 30015080.15 39225693.82 31961018.67 Loxoprofen 10653980.14 9521111.737 23727460.27 11729706.94 10269278.65 10534340.45 15002012.26 12935577.77 12642999.69 13799657.35 27481214.34 26611591.83 6418213.624 19166068.65 5846413.988 8125315.175 14281796.51 5444333.654 10112098.09 14766103.01 12412688.3 25016195.64 16281896.67 40464112.7 24192772.65 9772754.198 11142376.01 7899162.516 10916590.13 8155758.111 L-Phenylalanine 621721.8187 560524.5276 485188.37 618572.8776 509059.9221 385012.6757 1026242.407 529217.4165 1066181.283 520412.2007 257323.708 287153.2895 351948.3386 376004.0295 379852.1056 311452.3831 507949.7243 197147.0346 471637.5401 384204.2882 499943.4083 344059.8827 548372.7829 402859.209 229024.7763 381572.4482 581916.8284 571856.8757 368408.9595 559929.0761 L-Prolinamide 627695875.3 520700536.4 400062190.7 379666638.2 365335453.8 219078045.7 731928654.4 343173784.8 588442422.6 329153588.1 229773514.5 260494409.1 274230131.9 231426795.3 278371381.8 277597893.2 325336303.9 166448856.9 370523484.7 334252122.7 640775432.9 447044567.3 517967822.2 504694824.2 458088175.9 348706933 293185232.5 383485639.8 410236009 357271590.3 L-Serine 257929054.5 304731108.5 286648152.9 320286736.5 223289889.7 335679883 418157187.8 253260720 265533586.5 230235724.9 293780365.6 226070168.3 411243605.2 295628879.6 370867378.2 291744404 331207014.7 265990476.8 452342929.4 393563763.1 418539993.2 282120551.2 297848042 304599976.4 346670133.9 267332855.1 299127244.9 380845343.3 408336813.8 374913683.2 L-Threonine 65790197.86 43865375.49 45469196.52 30621885.74 36238161.18 41203227.95 76460065.27 53729485.17 50416154.82 48590263.37 24564571.94 24392563.98 27675335.32 28460297.3 26693304.58 33097210.11 51554481.17 23047505.87 59694245.87 55177100.33 137955910.4 102747782 59955253.13 55696749.76 88541890.56 45396762.22 53215743.4 53196000.43 76148627.63 54330909.44 L-Tyrosine 293753692.7 220310480.8 177790637.3 138248856.8 140099066 3433467.762 660764906 269163505.2 322233756.9 281335094.5 69094585.63 48562772.22 97665705.09 128659543.5 101463661.2 123240848 142546857.7 147577616.2 294330737.4 150584149.6 303695274.6 152859514.5 195315136 243706253 168280881.8 206201393.8 206748905.9 235227716.7 228344257.8 238252139.4 Lunacalcipol 14597896.45 21862080.79 34262092.85 18849032 21024276.62 20215970.57 21339591.35 23373058.36 30436719.48 22275712.38 35813797.35 30989630.77 22175043.47 29945131.64 21165561.72 22935668.06 23680932.06 10057895.4 15388807.2 22376474.54 38617215.77 35926284.28 32555166.27 35289713.43 34873340.49 30157689.59 15530428.14 22944473.53 32482115.96 21377477.3 Lusitanicoside 818629.9667 910670.2364 1177210.68 955282.3535 1224404.177 555978.7771 3276115.259 2340578.064 1604324.41 2229235.325 431797.4454 719426.8011 537112.8684 805685.8547 480042.1033 2768123.839 1331973.604 440326.5478 1727169.071 964297.3274 1060918.031 894105.369 990615.3298 823851.4827 786423.9552 1783193.758 1927012.337 1114239.663 1069263.38 987666.0504 L-Valine 1811125965 1071462006 1420410035 1144521074 1289493153 1300980398 2651681566 1485754985 1982184300 1740431965 714159567 630617960.1 601601973.9 690192115.2 1143682598 1557377586 1468024149 1039282412 1616259628 1421064695 1567674850 2366465812 1663471711 1666986000 2353797860 2386006312 1799353823 2691471671 2085111376 2136034637 LysoPC(0:0/18:1(9Z)) 542805251.4 489058442.6 236373057.7 356454721.7 362999073.7 394349946.9 728127850.7 559312506.3 479016354.7 630506687.9 290326194.8 294113478.3 454578107.4 308777017.9 505443130.4 580435793 869907142.7 264492883.8 563257706.5 596896678.5 353999500.2 448964405.4 325924550 334011206.5 485770881.8 747766384.3 635075206.5 766649659.4 467110478.5 569591920.5 LysoPC(16:1(9Z)/0:0) 755181550.7 874946209.9 463788182.7 579563491.4 483715743.8 685350716.2 660701723.5 902761428.1 753735307.3 989245868.2 338231461.4 247530302.7 277038954.2 358929274.2 308769264.4 564978115.1 809514637.9 292645242.9 829960595.9 726722216.9 294857304.7 367361390 402970253.7 324309005.9 370628930.8 810634908.7 632496061.4 743612519.1 652428128 793236320.7 LysoPC(18:2(9Z,12Z)/0:0) 7825502196 7460803769 5269936751 7298298117 7208943103 6644426169 8337309577 9484145161 7962508967 10114774459 5709904353 4864709526 5642430425 4791620757 5462650105 6723595789 8356743693 4982592297 7451100303 8830335045 7587956296 7629686290 8319855887 7551581117 7784680962 9219640663 9730624931 9192777452 9307601839 9509894392 LysoPC(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 112062612.9 150180712.8 71770051.14 149834094.8 159986961.5 80104898.15 182020514.5 240826180.5 141801886.5 264779230.1 87392940.99 47520920.9 56701395.23 70958002.34 68182531.04 90099901.56 112579259.9 53049004.35 118348138.8 128866861.1 111647865.6 159095296.7 133770878.7 115848884.8 130146154.4 247287842 179839086.6 232254610.8 175338202.1 219272091.4 LysoPC(22:5(7Z,10Z,13Z,16Z,19Z)/0:0) 79954193.85 93368146.08 52522907.07 63692284.8 76035861.22 47535582.67 99169209.27 65343894.96 63124510.67 77863362.56 46207357.07 41865494.45 56065920.15 29002218.67 51727068.09 89898751.02 81586233.02 46107359.67 85646324.88 77743874.02 31121067.46 65058342.03 42100710.1 45850234.11 64332320.05 105206883.5 55486211.45 54118880.58 89577581.82 46943170.96 LysoPC(P-16:0/0:0) 19332702.73 20056922.64 33368536.66 25117970.43 30349328.97 16721615.18 32611787.51 17752237.14 29271809.83 20916174.28 24108864.14 25946730.33 18046978.19 27445659.09 19700521.22 21133186.53 25601359.33 16526052.81 30297161.33 22646759.14 18737746.51 14545803.83 24037174.62 18582350.03 14535713.97 19923527.35 15218094.15 19497102 21755961.89 20045118.44 LysoPC(P-18:0/0:0) 59979701.18 65160114.43 66176646.4 71644257.23 73637857.83 56069505.4 97390567.14 78681955.37 80390582.2 81578446.67 52702314.98 71402253.53 56823936.35 61769587.48 62572647.57 84307345.98 61903719.63 34423234.93 98233633.19 58402629.9 49333069.09 53600789.82 63670826.5 47610638.37 57494435.5 73833837.29 74325644.43 75548264.61 73319509.53 72418341.61 LysoPE(18:1(9Z)/0:0) 275389468.7 173673495.3 182042561.6 236638532.6 257769385.6 234768566.4 283062747.3 213515773.1 209598908.5 212336672.2 115535511.7 99795472.03 92002608.19 120033631.4 95206496.21 212236886.6 193705155.4 85721646.36 259213560.5 200973416.8 146276762.2 185211504.3 188540248.5 144313088.7 177132263.7 268470248.7 211161712.4 207544954.5 239740035.3 192805456.5 LysoPE(20:4(5Z,8Z,11Z,14Z)/0:0) 251410346 281608681.7 309853788.5 372730167.9 336511285.5 270586973 200433529.3 449859147.8 182327505.5 421575607.6 262629022.6 183541955.1 176542119.1 207933456.1 164529097.2 208968348.3 229907624.3 169303894.7 185216996.2 229750437 232714415.2 276478167.5 259133562.7 243987478.8 271611787.2 306988917.2 316887211.9 203216621.3 233361153 234547946.6 Menadiol 24661895.26 23798664.7 34371655.39 28575826.93 36250935.73 23422953.27 28424540.02 31358657.17 43446175.72 32776833.96 40248576.2 36778402.8 35983758.93 44027691.08 31966214.15 38521543.49 51180043.44 18923579.37 34091642.87 47363773.62 74803850.6 36693852.68 54001784.66 43006373.35 40526492.32 53250298.46 32690187.54 38308917.59 60868434.75 44495760.59 Menadione 2347762.148 1603600.025 2601430.595 2473877.606 1710723.202 1342435.686 2611930.552 3540457.257 3409083.012 2200915.232 7707285.895 7399599.886 4363519.749 9611041.779 4680756.506 2062314.68 2586685.964 2665517.002 2293973.426 2232653.4 9377741.78 5449747.418 6358438.667 5969653.94 6481169.319 6757701.555 5432185.893 6828632.14 6887419.999 5212681.69 Meprobamate 989121.2456 1471844.099 990466.076 1052532.212 679744.3173 430117.8716 1936548.112 275094.4437 1830664.173 551549.5211 631415.4814 931062.3543 598354.1819 1076843.362 724526.7536 1040797.675 1019062.184 383722.2553 1154423.948 1023159.98 677115.8304 1403163.608 677866.0519 495513.151 761658.243 1857500.372 1814562.538 1494054.048 985662.6855 1148868.436 Methacholine 55387689.91 59667784.27 52813349.76 64484386.64 63028104.77 33963172.76 42729546.27 34082023.38 29414164.68 29514623.11 27324860.57 23897080.53 21088563.16 40491545.17 22507636.17 22975818.99 31040746.47 41295708.16 32782297.35 30384322.94 102553040.9 169423862.2 86230317.13 116766507 161792274.1 76979669.98 48752537.99 51573355.43 53438560.15 73183642.89 Methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate 1444087.51 2101510.098 4529889.976 2619837.727 2948237.175 255892.1001 457216.7814 441973.6021 880712.35 483983.289 5731045.067 5490457.435 4558373.203 4205171.579 4693307.702 1326709.473 1884043.268 2082029.999 1685967.588 2267602.355 605559.2199 343130.951 623021.4578 479291.6366 310601.9692 125670.6042 116979.3399 261242.2043 312257.4697 260170.9935 Methyl jasmonate 4075989.572 7427902.887 8432736.861 7414820.702 8909192.897 2041497.461 1748447.482 4398892.586 4232595.733 3033485.829 8317197.46 7735515.512 7937624.225 9099283.839 6870675.669 5140629.008 4333640.392 5355304.061 4657238.785 4045701.007 7811194.382 5576834.993 7541348.359 6375681.748 5380613.297 3579965.057 3228711.818 4436826.355 4678687.324 4468974.049 Mexiletine 2277034.544 3110132.216 4001420.763 4219111.586 4188777.429 6354663.132 4551022.352 30068056.05 11713143.19 27499020.95 4348023.902 3439367.636 4719482.537 6003910.125 6567330.255 24827025.04 10962741.3 1988291.712 20566163.97 12725471.78 1872758.241 2076938.558 2243464.37 1957257.468 1997087.102 6210830.073 4940007.343 8048948.081 9786220.325 8068815.597 Minaprine 234342.4492 631282.4684 319717.0791 634660.9657 744683.4708 394449.7679 1184345.064 468735.6568 895346.427 603542.3782 761977.8166 522280.2811 529279.9981 828666.5858 541673.7397 1603333.918 461926.5328 503733.593 782505.1222 581566.4605 1066714.446 1950372.163 1154330.526 1147544.763 1956807.036 1645183.168 3168102.952 1208108.588 725854.6028 1233660.986 Muscimol 1076924698 1300382771 1059787906 917340151.7 852210658.6 1176431824 1677694302 1202298761 1036658948 742357224.2 719714088 801579837 705785873.5 694197657.1 457115822 884122641.1 790224929.6 297602641.7 864313681.2 1258720308 1467380520 1234870876 589462796.6 1011996374 1854728046 832923716 679017692.4 1162070607 1183786796 1167108377 N1-Acetylspermidine 37572264.39 38918356.41 45683418.52 56918792.44 62744398.66 16727248.64 58674951.51 25357061.05 41596194.32 23886442.6 37206630.98 40422801.65 39290806.49 54187316.23 36392056.61 29379506.54 28028328.04 20932245.22 37095038.4 37468749.17 5572884.576 8159276.846 10352798.2 10473721.09 7140598.938 4185763.773 5890489.618 10467131.25 8478057.804 7559494.026 N2-Acetylornithine 22490462.59 19418293.9 18218717.58 8341749.983 15813535.83 28898782.09 45492430.06 30303746.97 37161987.26 28204679.85 20534901.9 15471907.61 18410570.6 18788999.5 19768324.68 42676966.09 37890989.09 9281265.362 47420626.48 39443145.45 23315912.53 23066740.23 33110568.33 37295207.91 25997687.33 51283959.16 39868350.96 38341651.95 22472634.27 33578309.16 N-a-Acetyl-L-arginine 42876126.59 25073242.57 19626902.39 17950123.71 26464759.84 41272588.54 78215896.68 34704578.55 55890139.03 33403737.47 1834058.078 10028243.08 2959594.919 8096802.792 7312323.808 25665277.71 24426662.43 13822213.38 35735142.24 24326258.45 43543524.13 45042040.21 21062151.44 21451249.7 47598399.03 21260292.03 36277510.81 41971545.62 31896407.4 39075645.7 Nabilone 10968200.71 1885606.328 16463103.72 8636688.505 7485268.77 992448.3256 24023475.91 16477525.08 440238.0904 17484306.42 5228096.241 1803320.539 701772.3882 477834.5876 789766.5054 2325886.625 4105885.292 2341841.832 11546269.55 3353246.576 1362924.513 7016869.975 2515247.589 2030144.415 7951956.815 21733283.62 367475.8631 9908541.525 11671971.7 7643473.603 N-Acetylglutamine 13489195.51 16011114.46 6887753.294 12272513.39 11310494.4 15789906.31 40151613.74 27213272.08 19535616.66 30042254.53 3073281.29 3539490.985 4374738.942 6973852.188 4133845.175 7646498.056 7631258.924 3340552.182 15779366.43 8826172.709 3712998.255 2374511.357 3881235.298 3246337.824 2108432.879 7573564.394 10546891.31 14716374.74 6260694.868 15380750.72 N-Acetyl-L-alanine 15572578.86 14608518.47 11446823.33 14876278.37 11805008.73 17993453.88 27310330.49 19458512.69 18690466.81 19387200.61 10520432.08 10933546.74 9324222.873 27425376.83 10920010.08 8969761.195 11973484.33 11905542.36 13216750.67 9530097.406 8150453.545 5950900.622 9525433.962 10458375.42 6026620.322 10433078.76 11377299.28 11444035 7541501.448 16131275.62 N-Acetyl-L-phenylalanine 65924397.9 52585992.54 38098591.02 49422460.36 47278012.96 29848422.96 99940676.27 49600118.14 86601140.47 50497524.76 18618150.85 28577407.9 27826609.46 32371221.98 29474400.28 20826101.09 38286706 15170867.22 37394487.43 36548640.35 44444974.99 23995607.37 53409991.51 38990738.82 23645166.23 37733344.15 50952771.53 51194325.18 38723206.51 50876376.26 N-Acetyl-L-tyrosine 17328071.83 7298419.187 5511634.416 5467398.627 5492935.28 8432364.781 19943992.32 10420337.41 15769712.38 11342855.35 1751849.31 5144565.098 4447008.403 7512184.655 3532155.768 5372845.507 5623393.104 4221088.652 10081305.89 5549040.318 12530269.55 4892757.014 10087047.4 8934542.024 4154157.668 3857253.582 7536123.483 5932866.299 5154488.188 7359011.811 N-Acetylserine 97260251.2 84789279.88 88840466.05 72102252.54 68982572.2 123163011.2 152755496.3 121368824.3 102513546.3 113460784.7 81393853.67 79260518.96 113986319.3 102292958.4 94704318.07 103821164.4 104657346.1 88525982.74 152592951 113364021.9 129250257.3 206840349.8 156485772.7 147532452 231890826.8 123630788.6 175823875.4 174290529.9 137238116 138071576.7 N-Acetyltaurine 6895130.803 7458579.682 5391021.09 9890048.973 10230603.97 6214982.585 11230254.67 9581259.364 5259706.076 9295558.605 7592462.848 10898984.35 7191827.673 7884227.276 9293888.865 6251720.947 8091779.131 5445704.319 7080659.685 8641396.793 4904737.89 3447094.83 4828385.623 3302095.846 3843863.575 6502281.58 4747155.931 4757561.058 4695570.71 3815452.092 N-gamma-Glutamylglutamine 33673799.65 25136006.34 28931769.56 15733923.68 20485109.41 70730626.67 62315921.42 31947313.08 37136057.19 38666326.05 14500723.95 11282509.16 21564283.59 27491356.46 28342107.15 30788312.19 40176548.39 18054555.8 50894553.91 42894087.87 29947431.38 17530530.28 21789573.55 20749829.99 17538711.42 50031826.05 46442728.97 49128973.28 29357261.74 42230707.98 Nicotinic acid 1933895.224 3158624.551 1718040.657 2217338.165 2913707.043 2416772.883 2769851.472 1391279.115 3460342.638 1653039.121 1446486.689 1704643.401 3446378.428 3240734.236 1668198.685 1171620.497 2556346.938 1240353.52 1533487.993 1360131.053 1397389.829 1387108.008 2266766.47 2043358.261 2291404.73 868496.8419 1003161.2 1379685.247 1477102.406 766868.186 N-Isovalerylglycine 50344392.07 39993950.8 55821630.08 42831577.22 44415611.79 54954070.9 219505045.2 191700244.9 74278560.33 192799553.7 15768818.39 21835963.31 15755263.94 61331308.92 16545573.46 20044686.35 43200798.11 15371206.61 108872964.4 44287967.4 14996444.88 16717155.92 24234383.48 18344825.76 15198579.93 63142634.12 72072524.94 134258913.5 60147566.23 110466180.4 N-Stearoyl tyrosine 16264822.57 21726819.38 15238258.92 17031597.81 18005329.48 15700108.03 323090.4157 26507792.12 22431592.93 28198443.31 18051032.76 10603426.54 18675158.95 10636889.75 16467224.55 9727537.771 14293311.4 8744963.906 25005897.87 16330590.9 7488454.757 12950179.51 9509447.927 8763356.51 10039941.09 8560713.768 2904669.047 4744659.304 4451243.184 270255.8178 Octadecanamide 13783623.43 14202619.01 16477290.3 13563138.1 15060132.58 3076517.269 5036396.106 1607652.101 2704755.392 15676427.29 14907084.83 15044004.09 16178822.67 5910053.861 15198429.19 35524053.42 23650436.88 9638443.593 18201469.41 27347423.52 25471913.4 30602329.6 20507456.53 13800413.91 30230961.87 16307841.64 15687564.21 12842477.63 30634621.22 15870493.85 Octanoylglucuronide 29824753.23 23811230.37 15033779.14 32502365.36 33057845 16778820.45 41327567.69 45162207.85 22529712.7 43396997.86 19532857.65 34645408.78 39937763.46 59766258.04 34440481.11 30115677.49 48405409.54 31357373.82 65498368.01 49314942.77 45375396.04 29039313.78 65858794.62 27563164.66 29628219.65 58238404.01 68933548.6 43791204.33 41882226.71 41265770.25 Olanzapine 3850779.499 3309370.32 3642076.308 4173579.53 5610088.326 27340126.87 26251134.76 60548241.81 10070390.59 63584014.35 4948615.196 12004306.09 8254297.314 7205795.339 8085733.675 38990736.76 43682014.8 6251125.861 29777240.11 51319187.9 3834168.753 3143442.285 3005211.701 2925863.741 2867180.934 5627382.071 2570899.572 3169917.044 3020393.629 2931205.639 Oleamide 262632331.1 256366990.7 204171465.5 324638219.3 291713808.3 147842615.2 192694171.4 277569351.1 170800240 213365397 252505042 268649940.3 263917707.8 223633564.6 194777427.9 243118789.2 228408342.2 167403557.7 173765354.7 247741524 261018405.5 294879370.4 199168709.4 157078428.8 287860510.1 165344721.3 191798144.9 151250153.1 144043120 136441832.5 Oleandolide 681879.0801 788475.9486 1094849.349 692446.9408 733580.6901 138056877.6 211415578.5 377833262.7 125200515.9 352580034.6 720804.19 550489.6601 1063650.281 362100.9498 1084970.309 290076083 58622244.49 421312.8721 147765776.2 58237678.51 200944.1305 45595.83627 319055.8773 178720.6766 56421.60791 168811876.2 84589155.42 169552426.4 169150175.7 157526482.5 Oleic acid 893388.2387 1119048.787 2288114.711 1223702.97 1640082.596 1235339.212 1021851.535 2994148.482 2424372.586 2758193.871 2413719.836 1687903.644 2966146.942 1678051.117 3416286.13 2645176.155 2698181.545 1573170.191 4763024.182 2239451.004 757715.8962 613583.142 1001602.618 568953.5912 624888.7954 458558.6696 161489.298 394559.3386 452806.5968 422612.7453 Oleoylethanolamide 3950274.616 2751486.523 2267432.536 5037339.64 5529406.646 3531741.579 6177790.873 7941691.487 3442351.036 10047918.61 4199904.301 6616542.844 5973418.765 9660023.988 6785538.396 9405655.857 8237920.419 5625204.425 13135710.35 8466362.022 9255669.622 5676190.074 9740569.121 5446419.889 5509435.559 8117953.185 10262739.59 7113457.614 9446982.356 6281888.847 Ophthalmic acid 2911621.259 2594196.031 1445699.098 3735291.542 3797267.391 9041755.806 9294421.719 34585420.75 4481635.837 36809179.76 2829723.175 3473384.278 4540480.122 4924705.163 3667974.105 14759159.61 18056374.89 2284220.911 34975771.29 18827717.26 3867404.611 2166369.653 3678359.19 3530797.1 2136160.829 9906637.862 9042543.117 11557553.76 6820494.519 13975380.22 Oxidized glutathione 265598290.6 250880925.4 228136839.7 426019877.2 420008811.4 417646566.9 962862196.3 689564191.4 661078593.4 712389116.1 126517214.9 100820213.1 220137772.3 143571136.7 230338420.4 514784868.4 457546308.1 157364097.5 681277316.9 468272587.6 170380746.7 157418310.4 137042696.9 157849896.4 149277271.7 524155088.9 371241761.2 579885794.1 307185429.9 651144291.5 Oxoadipic acid 3985538.478 3275956.038 5057869.505 6645684.643 3859261.471 6818915.159 4557667.07 5318355.15 5241370.091 7320595.509 4488906.038 8370930.911 5702811.908 7526308.859 5093210.387 4830870.924 7359324.502 12645085.38 7922651.546 8494344.388 6834956.709 9966061.066 6897458.936 14405316.43 13420669.48 6056899.088 10000811.66 7012977.967 5936611.937 5804139.952 Oxoglutaric acid 30052545.63 19133863.84 20416035.01 25198999.66 28288615.75 14033783.94 25487603.38 35327059.62 18742441.71 35346618.46 12070531.24 13664512.57 12548861.2 20605082.48 17619678.61 6610821.66 6928690.837 12374519.09 13780519.01 6470134.559 11112438.79 5398358.208 7071520.355 9688595.883 5632309.641 11461017.51 8520157.018 14852208.59 5031193.598 15553965.54 Oxybuprocaine 988184.3549 1690016.817 722004.6519 1233593.322 1386030.116 809129.5325 5183864.654 2010629.28 2230148.506 1993983.957 652994.6973 466368.1204 1185799.329 744861.273 644556.3743 926723.2142 556174.7284 434475.0209 695009.9229 592097.9699 1600784.13 1488359.957 1789893.82 1282174.269 1249362.375 1584733.834 1619853.877 1143842.899 814259.9128 1232654.318 Palmitic acid 4323898901 4195661687 4189707741 4761684824 4226092063 2875931660 3023134457 4821713170 3292487514 5316810938 3226360304 2841091218 3904820945 2746526218 3666540828 5795195745 2904425495 2177931586 4657429597 4077182371 4578943095 3802622792 4709220061 3426022696 4020502710 5268679912 2955957339 3312702310 4770303531 3406418014 Palmitic amide 37834802.27 28603421.9 75231536.93 29209679.5 45138754.58 40290405.27 65373120.05 44571413 34868329.36 36206734.93 32757958.09 40727143.5 65341974.36 49670681.65 62635851.54 72028501.27 47400883.7 33330171.15 33892415.35 48223239.38 36909800.08 116081305.7 50582347.79 65355027.07 115620603.7 33382021.63 23710828.33 26790767.97 66866078.37 23764521.74 Palmitoleic acid 43784555 32237121.11 39443690.21 29081497.33 35237217.17 28346642.7 29123590.53 39758013.14 44687234.2 41137068.55 108141518.8 40280933.75 53572158.45 62296998.71 51496419.67 35676687.3 47586064.55 63222208.69 51757854.5 41830512.56 35255125.05 32467256.04 37658774.65 34375546.39 29889455.43 35645336.26 30748821.31 31481489.85 45935247.45 34550496.76 Palmitoylethanolamide 163503886.2 201658726.7 203194154.9 200285264 197341586.6 88886086.79 148542962 182673093.9 159896510.7 201202937.9 124065398 153779637.2 160069365.5 118704949.7 152982004.5 165106233.8 129354581 84089543.37 166360963 148267929 134932147.7 143683067 188248524.4 118700508.2 139964765.9 166235045 120642925.6 113001718.7 165729462.9 113911305.3 Paraldehyde 3345192.782 6389452.231 6518947.432 5326921.126 5863522.843 3524357.389 4449130.953 5561664.111 5780846.192 6629648.299 6539058.713 7339409.897 7677935.835 7469387.046 6487487.189 7625860.276 6911207.006 3338974.572 6263795.791 7000663.568 12024921.42 9068363.522 9218086.262 6706369.899 7634781.544 9171156.904 6301288.725 7007530.526 10220369.78 7411881.642 Paucine 1608444.94 947693.9883 1045828.427 1422458.035 1668341.179 906841.5537 1499457.58 1647651.955 1678304.613 1996073.087 1539331.606 984994.818 1812003.244 3095053.386 1675013.833 1656563.908 2876324.176 1098686.715 2351344.973 2458716.94 2908339.295 1569454.787 3255431.997 1449133.335 1297829.039 3121003.314 2283281.012 2075940.529 3469756.526 2275219.474 PE(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 25844821.3 25179885.03 36281969.45 27004461.97 26612929.35 19991217.52 24452394.07 32691538.17 24630618.26 30984697.76 26620936.08 25980030.14 25172383.73 27398074.32 24438605.18 28891926.14 25775024.83 12552882.01 23055194.65 22860773.87 30769969.93 32711645.35 32660364.81 33406605.8 36837703.52 27603843.63 23187958.67 26700924.93 41663668.91 25702387.39 Pentamidine 10195424.63 8108077.245 9069930.897 9109617.833 9802077.167 6076193.48 8973544.101 9349770.896 8010979.36 10746268.48 12032620.55 10267551.57 7110645.566 6995831.305 7542700.087 12125646.36 7215429.954 6406859.984 6323022.648 8959177.447 6479018.833 6083264.288 6339185.205 4092727.274 5300858.837 11695642.83 4628332.064 6401233.544 5153447.728 5561364.332 Phenylacetaldehyde 23619974.91 26411887.95 28377195.85 31781790.21 30637662.49 7968319.765 48668856.14 17942616.97 27389467.1 18314371.07 12790411.55 18819623.28 20928488.53 21427816.08 20551003.47 21392748.59 15931158.4 11162803.9 15357355.86 16022412.93 15196328.31 11856579.91 22312653.76 15853132.55 11871609.86 36745958.02 23153706.73 18873722.75 11285960.61 19218924.86 Phenylacetylglycine 59270454.68 31981153.03 35404297.24 49715964.41 48673428.07 90623033.92 122250981 129295558.8 108656617.9 129047943.3 20401171.67 28087077.7 73750954.91 63435323.05 78427260.54 42740319.67 91261227.82 73673107.54 145851173.9 91941760.74 50121160.1 79727821.82 65159379.4 56446829.28 79013844.63 103770384.9 68674614.12 106741005.9 222307241.9 107709806.1 Phenylhydrazine 37616577.12 15434285.5 19718365.16 7648892.263 7230355.977 4645124.204 7818694.762 7559878.386 5515107.759 7172266.653 6869156.432 3156657.43 2260951.88 9028025.337 2445620.252 1934807.653 5655659.68 4740485.428 4544297.832 3564141.484 21801032.78 25062460.45 11904179.44 15745845.92 22980370.57 5229915.255 1760225.893 1751238.186 1787035.552 1748065.559 Phosphoric acid 222069750.9 213111342.4 151265006.1 197447533.6 228407278.4 105563515.4 245906782 218190999.7 157077297.6 226145452.3 103012611.7 93773246.45 112270598.8 60440152.32 137003425.9 149476020.2 195231821.8 102397251.1 150154895.7 208846344.8 118383931.3 233402430.2 184046162.4 192423391.3 215547434.4 129379704.7 115494231.1 150745716.5 136313117.1 184600256.1 Picrocrocin 393630.26 1251969.268 1051998.877 35613.83931 1081149.377 1057502.045 2143987.423 2332635.043 1647980.377 2991911.493 616423.0359 891070.3634 1362675.621 951129.7025 1642644.229 1216981.694 839912.8584 395408.4762 1090446.658 787072.5336 443671.7977 720294.7616 674574.4703 28707.91549 694947.5063 1323391.249 1691929.846 1192928.07 1031515.96 1400011.377 Pimilprost 4783633.125 5666907.025 10370584.05 3829888.854 4010366.747 6490162.306 6081661.751 7479610.516 5054782.795 5508071.183 8455973.84 4884571.631 3088889.541 3020521.029 2564796.675 4702989.702 2960841.572 2623807.832 3310892.056 2968578.038 4336976.956 8600825.315 3325204.695 5181605.853 7306702.914 2702810.706 2174116.325 2524983.969 3862414.532 3348198.074 Pipazethate 543165.2043 551863.0774 620501.0441 526991.8327 537818.0909 488610.9399 2369313.533 2756796.538 1835786.613 2630108.448 345485.9161 941770.6738 491532.0224 411230.1245 546010.6302 1926824.334 622278.4832 225133.0535 1169510.162 910619.4519 481814.6879 407923.6794 344108.358 374479.0862 406452.5686 342895.0244 315185.3983 354400.8549 398099.6848 315484.3939 Pipecolic acid 11912152.38 29066759.74 33756924.75 135640577.6 40748418.13 24264567.83 39362957.19 32583588.09 38050159.12 27711992.34 24842276.39 29200801.89 24175821.66 32608479.41 23310083.9 34065986.02 22088243.44 26189785.7 32747769.59 21892661.48 18682157.87 25142346.09 31760660.37 24028077 26063398.34 32333314.42 22675003.45 36633547.18 26596310.85 31149789.27 Pivagabine 8288032.386 18873718.82 21622158.1 26517610 24368842.72 29958694.97 92345771.67 78788467.82 39544451.6 71105202.77 13457564.33 11979373.47 11402334.21 15888665.51 14176019.74 24460476.82 17063883.61 8868354.266 44993426.84 21112685.49 1319341.98 2473314.269 4026577.032 3231843.818 2553811.251 11545721.88 11518283.18 44310692.98 16733986.49 41365866.44 Platelet-activating factor 5719013674 5755745380 6380296536 6330877665 6744142692 3988089666 7651224661 4940303216 6906990846 5257085942 4934369939 6001501746 5648934074 5024937764 5546879677 5017588217 5521138173 3800249547 5929629368 5031386624 5742465746 6149589629 6388423075 5735561337 6062944353 5148258563 5414250186 6417501458 5598298907 6544022205 Plazomicin 11775597.66 25481380.77 44200432.88 19599952.47 22127128.87 24557342.06 23040965.31 18402055.22 29687122.91 22652361.55 41438308.84 33565769.78 23158269.49 27342305.28 18341202.37 24005958.07 23490521.45 7539983.393 15127980.39 21254125.97 38101055.59 36523581.57 31462812.35 43203116.41 35461251.46 25774163.2 14216757.51 22506100.47 27043365.08 22028212.57 Pregabalin 395306126.2 515912457.6 440810128.3 371648021.7 298149133.1 247301918.3 492870596.5 223477088.5 357556493.7 211244375.9 369624223.1 298190239.7 320000652.8 463801483.2 327240346.9 360583865.6 504751929.4 379932066.6 432233882.5 500448960.4 782811628.8 1196053206 753532505.9 772829680.4 1161525445 951083880.7 422652600.3 676261223.8 517606312.5 659358379.7 Probucol 12497929.29 21337500.95 24161690.88 11467726.66 14161343.03 14616577.78 15955078.56 20958093.65 25319498.08 13597918.93 31862584.74 29047264.39 18244741.56 31720396.12 20594467.37 25435253.08 18541789.97 6584674.926 13847683.76 20607504.53 35062032.81 31243540.08 29010629.34 31271046.01 24428506.2 25415590.28 13427016.18 21601204.37 26813236.98 22689246.23 Prohydrojasmon 633266.6308 856729.7663 1400078.299 898249.7113 1009225.484 14927446.95 23869460.62 66282369.71 26759334.59 60494164.12 1121796.613 679300.6795 1036946.941 739845.3972 756697.0593 33196549.18 17724885.12 482233.6768 39917914.22 19172713 418541.0524 485612.8289 631350.2767 657251.7164 493684.774 11780996.99 3864419.284 11212622.49 8675056.04 11043179.32 Proline 57236125.04 60414033.37 53381471.36 36223191.94 36256386.59 31666500.1 114172004.2 63521608.14 75204251.7 58051440.13 21571079.78 14668897.5 26661693.83 23647909.03 26007582.12 34669293.93 46248765.75 16451650.68 63471853.9 53172887.49 83131992.2 53767028.88 71704485.04 64040435.32 60626851.33 68904855.01 82259133.78 71705827.81 76898346.49 62600774.48 Proline betaine 1508615.626 907363.875 614716.2651 631698.7407 1215520.033 1007301.82 1897132.271 1170643.493 615822.2097 1039490.647 878848.7159 129036.2691 949426.9553 1100050.426 1001581.606 1110753.236 238344.0291 965551.9604 209123.6289 1062150.244 1119252.379 1171873.885 1368846.124 141438.8981 1175667.181 1293310.598 182512.2163 925827.1277 141572.6891 756040.7955 Promazine 5-sulfoxide 115938788.3 79671688.61 87529062.41 61260425.44 63446152.11 23790079.17 24238749.86 10593168.22 28059862.26 9659741.731 80937316.9 82301846.31 51885589.75 136631569.3 45759444.56 12343169.07 29818324.58 44004094.75 14586648.7 30136713.07 388484.2811 440992.5903 360162.4427 331655.9448 399387.8503 306616.2118 256206.1898 245513.6216 305305.5272 274873.5464 Promethazine sulfoxide 11796066.2 15343162.28 10211738.67 13340776.11 13875467.62 10427288.85 12010677.63 8593362.146 12235631.64 8732119.982 7643402.955 14908122.65 10297577.5 13025912.37 11576535.51 8470812.511 17473262.84 5992828.628 8609782.788 16246649.11 159205.88 94031.24488 248438.8967 106424.2652 80107.22054 90405.72645 93117.38124 101633.0133 114763.9672 104375.2793 Propionylcarnitine 3096065.999 5529061.134 10581764.13 7114009.611 7706602.45 16997820.64 20536500.06 46196015.75 13260667.68 52365435.44 14532620.79 10704138.97 18467013.74 14126319.56 17789298.81 24601830.97 24089360.41 11291351.96 55069528.76 23988670.9 1892137.709 1211272.94 1753408.386 1707672.973 1795819.218 2057639.628 1920648.817 4172436.933 4048931.125 4126894.473 Propofol 1502950.474 1996525.184 4451495.483 2688123.515 4357715.784 632177.6051 691630.495 914638.356 931959.5465 1364043.786 3851882.936 4735917.976 3539000.08 3885435.131 3320965.11 407176.349 1073875.413 2884931.076 1764305.849 1218626.439 1019777.436 882818.1792 1334178.753 663998.858 677885.9278 217299.1563 175051.5479 348053.3109 530167.8756 248660.642 Prostaglandin G2 2-glyceryl Ester 65916614.28 78246185.62 85536809.74 92923223.09 80095413.64 50180161.72 62766204.63 83400985.19 80199117.53 92276587.16 42575696.53 57192550.97 55995869.79 48294857.56 52132438.91 70569402.48 57151596.13 26527121.93 56984032.97 45380839.09 59724523.42 57573854.44 73480750.73 44174401.7 50688006.38 57523166.32 43009234.12 53159809.36 70470270.91 50654468.96 Protodioscin 3046270.359 1209840.238 1684821.23 2186724.532 2619345.787 955693.6461 2775557.465 3106024.632 1123158.834 2234409.978 2422368.82 937792.8314 2001048.88 3283832.564 2285894.83 426264.8163 3539873.285 2119438.191 3002962.472 2636095.624 1176079.46 3351265.801 3581619.765 2634782.774 3576023.248 2827535.088 4047116.242 1795631.29 2771355.769 1467154.688 PS(16:0/16:1(9Z)) 1278255.148 2516941.738 5188680.92 2364791.049 3116966.889 1926275.791 463390.3924 7792975.914 1600166.63 7646636.425 6016040.473 2474289.81 3540093.955 3165027.699 3780419.316 2141302.804 3987634.513 2000063.434 6450543.95 4153351.515 1342121.487 935513.9695 889783.213 600251.2582 568000.0617 374024.7891 274720.1552 840063.3907 346793.4272 680812.3711 Purine 124223340.3 128793053 96708708.45 149953192.2 155039271 94553043.59 223590423 129287392.8 267737868.2 128719583.8 81381826.56 82375443.65 120187243.7 96929679.98 166926774.4 159385717.8 161486380.2 108596000.7 188977751.1 146607224.6 84462756.83 91178818.92 72944706.77 64388815.03 74744175.94 129993713.5 108909626.2 128594796.4 107194732.1 104133187.3 Putrescine 1001722.506 2192760.656 1069886.098 1561106.069 2008492.899 3568130.881 4589019.168 3712609.156 2880758.817 3081691.38 1086433.876 879642.4678 524573.4741 945536.0654 735634.4388 3426137.596 3121937.989 1024253.575 5325195.146 2472904.481 978369.2544 1779385.518 1205916.839 1391401.706 1884729.517 1961550.823 3499319.672 3343486.192 3176481.51 3076375.278 Pyrogallol 18348089.4 24022756.27 18297954.5 22054284.71 29732128.91 12454242.51 40633745.85 22762711.06 48510992.47 18302294.69 16646786.34 12518766.92 31555502.36 12945156.93 26579103.47 36041412.73 28685134.59 12530038.67 70895544.68 35882086.34 12545066.7 13891606.09 15937142.64 13373766.48 14739279.02 15788223.11 16611902.44 22184743.29 18829119.05 20130242.07 Pyrogallol-2-O-sulphate 1544203.609 14877541.83 117578.2417 25169590.76 31657160.71 1360532.08 2700631.934 2005204.923 9751173.827 2916616.187 92147.26099 1307131.497 125445.0829 678980.503 95297.86018 106173.1281 829495.3377 86574.88897 134489.3981 828986.2514 806186.9344 588173.1397 1373723.763 107126.9533 578167.8132 1306206.561 111834.9481 951689.8121 2081710.732 984046.1495 Quercitrin 968015.1069 1632390.605 865918.707 964315.2631 1221660.978 276725.0545 2895963.615 2118785.362 2035458.513 2269374.95 1663277.69 1086860.993 699503.2128 974728.0079 682790.8352 1683339.446 2383427.211 652092.6135 2605467.165 2404526.809 1309369.082 988955.8732 1999781.92 1442179.043 936724.6666 3119090.471 1044280.912 2084484.142 1362612.644 2174899.887 Quetiapine 16800156.33 20966487.87 20107442.11 16922583.1 17148330.45 32800873.12 49228794.81 30474118.62 48454915.3 31819584.03 5394307.713 15465729.17 7755816.778 8233356.897 8005259.542 44253725.9 15032771.03 5146405.436 37848691.98 11771513.84 11998841.16 9939706.112 13214470.74 12709214.01 7961067.459 6572855.305 4216313.444 8798458.592 4209671.826 9041307.724 Ribothymidine 28520381.29 20289716.69 21344405.89 12122413.9 17430282.7 61298276.62 50218891.92 22972468.43 33172193.05 33076445.86 11271410.11 8918567.578 14595830.5 20017918.19 21569182.37 21640351.34 30810919.79 12244360.27 39030568.48 33256630.42 22784345.95 12112452.7 14168060.17 14996035.38 12891981.11 39411680.74 34017307 32188773.94 22835557.32 26866772.32 Ribulose-5-phosphate 8854635.371 10234392.85 11012919.3 6331886.568 6896840.426 10591950.27 15801484.56 13905826.2 12247207.66 7620471.184 9757649.69 6607216.069 10480810.23 8764141.087 9843937.298 11403343.36 6129041.591 7964595.497 16157910.13 5343802.973 20956594.65 13975525.99 12713924.82 11444788.47 13227709.42 13972255.72 12890838.95 14551936.59 7360895.912 11112111.71 Risperidone 5402845.443 5294986.249 6135325.397 5163689.233 5287474.951 5258040.24 6021203.498 5360707.907 6023533.467 5728551.867 5495749.747 6014488.6 6458996.01 7934122.453 7768694.563 5053087.491 7786894.688 4182877.566 6723560.363 8052513.867 9816149.186 9738288.555 10234222.3 6981786.214 8001197.583 8945194.467 8241562.166 5918688.53 8734774.972 6742500.382 S-2-Propenyl propanethioate 9999082.683 10281340.8 10445990.29 11610607.84 8200383.96 10577352.09 17745536.3 9985402.843 10027305.17 8943038.435 10706733.5 2481431.945 27485431.43 11471828.57 14127812.17 14309083.6 21412649.22 9249361.811 22895969.01 14196515.09 17892790.71 12665370.2 13433632.64 12395891.43 14014191.14 13303072.42 11836392.61 12759905.75 16853635.26 12060172.04 Salbutamol 1688475.724 2154727.541 3505984.539 3169032.104 3034691.83 5770063.265 4274576.431 28007282.95 9201388.253 25280703.01 3358407.576 2941569.964 3787321.832 5088038.305 5461052.677 24059828.03 10691948.81 1621367.017 17172970.1 12560665.69 1418635.077 1088875.609 1587487.57 1400013.662 1046105.282 6154297.567 4803460.127 7597106.728 9537736.649 7611129.372 Salicylic acid 6645318.811 11599869.07 10478080.99 14638155.86 14625544.15 2796828.219 8915819.179 5827629.739 8654790.235 5919288.852 5677097.117 12862511.12 5558623.938 11937826.09 6482337.137 6295270.14 4550295.881 3676259.212 4459855.994 5576050.99 18699188.81 23479019.32 30022772.07 20966844.72 26901578.81 11137959.11 12249117.54 9654949.699 9731480.434 8548927.593 Salicyluric acid 2445340.103 3889130.709 1671158.37 5220579.003 4663449.357 6441497.257 15661052.8 4375703.507 3354551.317 4313851.985 1031408.861 4999711.934 1903111.573 3500457.922 1647824.135 2050768.028 4143762.581 2901977.71 3144153.283 3846918.611 2077810.301 1833785.59 2874877.913 3370078.455 1833672.153 2682162.243 2840272.056 2962277.579 2486617.41 3736078.557 S-Allylcysteine 17777887.01 10573257.96 6023535.355 8536499.143 8406676.382 5041647.133 27787344.66 8031718.152 12426388.26 7048792.055 5058057.916 4690430.384 5404446.352 4905356.015 5820926.248 5356323.301 9008081.441 2861277.405 5401756.855 9139772.4 4404370.506 7736074.838 5026852.917 2883739.715 7267454.259 3382224.198 7703881.543 8526605.095 4035105.757 8561582.212 Secobarbital 44865700.92 69344047.96 88957746.25 59584306.11 60153231.21 56501879.1 50070263.16 61594490.96 75516942 48832942.32 91449792.42 80790989.3 57930845.7 72517505.98 49658717.29 69837356.92 63459522.61 25048592.07 41419950.23 62166610.76 115619776.8 92523757.2 76747138.23 95014735.94 103846691.7 74402816.66 40213033.47 70245944.49 91588716.12 71205464.6 Secoisolariciresinol 3104946.593 1093516.306 1053381.219 736874.0689 551554.7118 1320529.879 995430.7685 1237319.036 1231257.602 1538640.066 1049822.469 924229.9822 1789479.553 1672085.611 1387586.705 1112969.768 1368097.834 940131.0072 1545988.451 2266084.483 1773488.753 1204296.997 2236705.162 1196081.343 1374444.103 1547240.967 1791401.531 1944041.855 2534403.969 1297355.711 Sorbitan laurate 1802500.823 4093619.725 2386551.349 2370389.113 2532101.651 2825330.347 36928732.24 6516126.089 14307317.28 5717328.527 1604739.725 1169087.471 1173575.979 1677393.713 1111477.496 1217499.492 1213193.875 914063.9305 2970927.093 1142764.557 2630637.778 2706547.718 2860369.237 2440852.752 2349780.728 2813457.854 1458142.497 1184884.534 1477783.54 1304615.756 Soyasaponin I 9896767.362 9650268.513 8118942.036 11047560.09 12048810.37 5992231.256 9887825.558 10576960.66 12535077.2 12031529.48 7942577.663 9817991.737 13266569.09 13311802.18 9406169.432 6993439.686 12563554.28 8440189.366 11012416.24 12903443.13 11687319.27 13158397.94 11496965.5 9763952.891 9480657.663 16390805.69 18252533.26 12201226.44 16089986.19 11341420.99 Spermidine 11393298.93 31117501.02 71136554.65 32673553.6 33528954.6 41548142.1 37217407.62 45853307.44 21364653.76 44275844.05 27636367.16 38897632.03 21128136.54 44220199.04 20142329.92 21989827.19 19032916.91 30183078.04 53872099.67 19615961.34 51791556.06 50327119.4 45629542.86 53684696.23 54774283.01 63050590.93 10265237.94 38185101.65 38734727.28 38559674.81 Sphinganine 1-phosphate 47250886.1 51191110.27 45634207.65 40531216.11 38594378.09 25483306.07 27784182.81 50287547.82 45996999.91 49672834.42 26053783.23 31951602.67 29335485.13 29474904.4 37592391.19 19093787.06 40388091.69 19836468.27 36266933 39025879.23 40879408.54 40578269.54 48327719.52 38931170.54 34639126.84 42077246.03 25272723.27 41564844.82 24502511.16 39317602.65 Sphingosine 1-phosphate 191979154.4 162870636.7 145023797.7 177848825.6 179546794.2 135574907.6 130143881.1 237797121.9 186325743.2 248218012.7 101076852.1 109815743.7 115893491.3 99341918.87 104044504.2 81531141.94 147374144.2 69394709.18 148313768 148285860 166872194.4 222339920.8 242784607.8 183303871.8 198174313.3 222051758.2 173989918.3 254547279.6 184237780.7 248524098.1 Stearoylcarnitine 14925581.24 18004024.94 37836899.15 25279478.05 26467583.18 19742750.06 36181459.53 41439599.07 74140438.72 44100541.6 49398887.83 53220319.49 60040497.73 35423022.79 62351061.04 99723508.29 28205806.79 33450382.09 61674142.56 30164580.36 13991595.61 17067117.03 14983285.08 10607761.56 16710173.74 14386148.98 9403920.785 15608678.96 10446261.4 16709270.38 Succinic acid 1061107732 2157368508 1524265177 1804194881 1664114485 718436724.3 2118387382 1619842896 1605470364 1603903014 190552009.5 168519841.7 189221886.5 244133872 185917196.6 278357742.8 303719023.8 235311834.4 637691823.6 312741853.4 212598481.4 600278404.5 450381838.7 734051019.1 549553496.1 429016690.3 525484705.2 973669341.4 476777155.2 980802416.2 Succinic anhydride 10211088.12 12567683.32 22693295.46 26368528.84 18931034.76 5826787.972 21128264.33 27947736.92 14643797.96 19980498.63 537446.8431 804709.7233 507798.3015 583831.1898 482909.5685 1068061.134 758444.3167 1162360.568 3489113.773 1327945.377 1039697.202 5125359.84 2671377.025 2817672.576 4054066.578 1282816.849 2939785.849 8478437.448 1912054.687 9514582.215 Sucrose 22924567.14 14216032.37 46579268.31 38815651.4 34101769.01 27029961.12 183568268.2 11651960 124143461.9 12641946.13 19473733.16 22349680.55 29015068.09 73603004.57 23556651.27 39561937.08 37836530.29 29432181.07 25138223.38 38507766.81 8578571.703 7318907.22 8643023.432 9535115.516 5555876.523 6216387.197 9963759.474 8022953.631 7533498.349 9267694.184 Sulfoglycolithocholate(2-) 4193395.191 2579961.559 2714216.509 5357020.991 5634434.174 2265844.623 4453010.948 6739650.326 2589088.837 6424165.279 3982658.081 5288507.734 4840408.948 5069202.403 4255187.128 2540965.729 5737653.915 3671332.754 7847919.452 3349722.7 1999390.946 2852225.799 4423934.635 4488542.532 5523181.622 6646060.117 8284662.283 4035545.393 1584289.84 633631.8726 Suprofen 3141019.734 1431389.403 2619914.45 10923184.57 12548478.17 2903271.07 1405699.131 11909835.14 6845212.569 5770761.573 5017232.116 3763634.557 2870537.786 2208841.98 4810930.242 3492916.688 3956531.398 1320731.663 3784327.115 4299239.876 3873577.397 5628398.005 5600173.176 2677839.322 4828547.728 4238631.909 3476854.589 5926442.128 5579505.614 5737660.781 Taurine 269433835.6 202674572.9 272558531.3 160925520.9 185791137 165864755.8 310668094.9 148584948 163528533.6 142468818.1 95206585.13 150642175.6 230296966.1 94483234.33 253515829.4 123170413.8 87041681.29 97470594.37 123700799.6 107889132.7 309585077.9 383033037.9 247173488.9 253074543.4 350052441.1 248301880.2 165297228.5 172567395.3 193727901.8 184584471.9 Tentoxin 17318920.7 22437813.58 28743320.01 20495397.97 20271093.42 20147490.15 19979171.12 26208233.31 31122084.12 25389025.35 24404227.29 27295256.89 20275185.17 23267028.12 18785341.55 28191724.92 20281504.75 9055399.176 14574884.65 20036053.56 39834440.78 31862325.88 31032428.62 27343069.7 27020704.83 25366893.66 13997601.78 24643179.67 34058300.87 26110338.28 Tetraacetylethylenediamine 3037331.909 2416801.748 3658170.44 5722887.795 5918309.397 4976396.456 5772611.813 7316780.442 4037471.118 6602734.739 1297199.5 1525517.513 2171350.015 1866693.217 2113130.477 3299848.278 5072206.652 389852.0417 3651848.134 4777270.221 1193481.434 1287952.265 1397484.547 1715367.624 1295071.04 2328983.61 2603442.264 3044436.891 2526225.296 3628031.976 Tetradecanedioic acid 11372943.6 30142786.12 34109615.87 20399053.69 24810443.58 8234242.11 21260214.04 41043503.7 19868299.12 40796571.5 22055164.39 17213550.41 23266311.35 14434274.56 24899508.75 9870781.947 7787927.747 11178436.86 13566774.26 8959863.908 11218177.37 12365986.02 16229504.37 12327786.18 14600388.36 8052505.523 5331831.531 7962541.732 5254623.604 7883760.919 Tetrahydrocortisol 29311712.1 22235512.97 40324385.72 31424220.8 29338989.71 58273.94505 2302002.978 172463.4274 493282.9826 1257207.798 54426789.27 50347666.16 40144946.16 59944897.64 33088087.05 269479.859 246739.9729 32774377.64 592319.7165 284307.7649 4405520.828 8614988.508 5678722.727 4835657.839 8686315.665 95643.88788 42454.04044 45058.51939 43960.72723 54236.98597 Theophylline 11174951.6 8109468.199 7031657.86 10804320.55 10473237.99 7203635.114 20290286.16 9944459.447 15939102.98 9748475.357 3682374.128 6959989.542 4925859.289 8742114.778 4797698.877 6758794.444 5830959.837 3207819.519 10032602.71 5955697.013 3757271.146 2995314.155 4543146.514 3400829.074 2917972.775 5062779.381 5479415.89 8230636.382 4156286.735 7732318.132 Thiomorpholine 3-carboxylate 12335648.24 6784920.921 13771619.39 6157138.093 10593076.82 17156683.8 18325688.83 5693479.492 10132285.7 8735484.333 6528674.125 3508349.253 6311548.603 7188267.277 7921843.002 7011971.47 6189299.561 18996068.27 6092051.687 5960557.266 5604532.092 5256784.132 3924873.062 4175088.023 4887699.979 4653855.924 5874326.717 4510960.428 5966504.475 8970535.753 Threonic acid 138094826.8 118234294.8 171864129.3 226544700.7 225976248.7 313319842.6 369035357.9 423059667.5 194426826.5 371178337.4 107657384.7 122701753 192190597.5 170769068.2 185864566.7 191345275.6 262760103.4 91175136.03 211843832.3 256268918.1 81079027.98 65231888.36 84514286.73 98204299.48 70435286.32 113647276.9 126948404.1 109189464 106721508.6 125831829.5 Thymidine 18657375.37 21682786.76 23945704.16 22677869.88 21503369.54 8516388.064 17375387.46 9711342.97 18288103.85 10950220.49 22355973.76 20743331.13 28095421.77 33234807.12 26866440.06 18124026.98 13492829.7 24620131.24 17641524.32 16118916.75 17836618.31 24613285.04 24414742.66 22153283.11 26856521.24 9629199.255 8974396.364 14661063.58 16143860.74 15708860.31 Thymine 15848032.96 15978569.7 23272832.16 18058898.71 19080999.66 5902440.096 10408706.79 7859696.026 14783971.51 4364364.937 10910787.5 10867856.07 12265023.51 14478483.55 11748146.21 7686311.819 6186216.201 13289994.36 14196561.87 5662230.825 10163320.62 12287778.55 9411601.7 11070888.77 13602864.68 7424666.157 3173114.09 12462025.52 11492878.96 8101878.51 Tiglylcarnitine 531934.1461 1107595.77 1399848.205 1850541.722 1378121.144 2349834.938 5647034.583 9478136.652 3691669.07 9228165.782 1509330.168 1228984.092 2568728.866 5697922.037 2294427.473 7682866.475 7935377.145 1022286.242 26990982.3 7564542.154 419854.5594 767353.951 672463.8109 646593.7788 914828.5089 2924005.791 5218373.104 1998740.068 4673418.939 1872593.976 Toloxatone 6737188.385 10231772.23 12306563.1 17245030.76 18443594.04 38075625.36 54116103.76 99333794.22 27623338.68 102625325.2 5760031.043 5771834.202 6800973.13 6700478.208 6723114.176 20552907.31 17013904.83 4780911.893 21591055.35 17357516.6 6078742.478 6758973.987 26229088.68 16684465.77 6243759.757 53773271.91 179782435.7 120259826.9 136198047.5 118280158.9 Tranexamic Acid 11953352.73 9103113.437 13303551.54 7537351.763 9246247.011 6836576.063 21189027.95 15623052.94 32896198.61 14616744.08 10670417.04 18797653.56 7533104.019 18660500.51 6833939.12 11762978.22 13195521.87 11041952.46 10068668.89 13932972.65 11063920.16 17252941 20196093.53 18101261.34 16283455.46 21194497.92 23895337.74 22211982.37 21332294.17 17946835.17 trans-2-Dodecenoylcarnitine 7560772.44 6255875.617 13035532.83 4501415.669 4655011.593 1587663.508 451527.513 6738784.878 4472523.145 9223757.939 17128129.19 25548485.4 14004027.1 23616418.82 14215286.85 5388736.328 4427265.642 15900197.71 16093605.96 6494260.752 3763134.273 2421716.303 3960074.456 3357628.799 3010745.505 1667575.204 1078336.349 1106328.343 1594739.552 1067048.713 trans-Hexadec-2-enoyl carnitine 19632314.67 39672804.93 71565152.95 43920208.29 38018201.95 40292978.5 34388115.46 218130844.4 104622855 208463392.2 84362772.09 50411375.51 97533871.21 49701229.01 108208080.2 69136795.62 61115895.54 77856659.4 185835564.1 64433531.52 9079990.757 7655149.908 14154218.38 9566816.995 9438340.183 4816335.881 1984054.122 6999083.582 7530131.795 7510985.708 trans-Piceid 545155.3423 356618.3804 396046.5053 430469.2504 511662.3884 353535.043 588553.2617 477430.1795 557759.7482 625576.2447 386127.311 300733.7296 467690.3255 679768.7894 437394.0882 638324.073 652767.8621 312848.8847 505090.6652 803930.025 315642.2855 401131.2799 419248.2274 436691.4827 428075.3693 750884.8157 582123.9008 384354.8024 694658.1609 357392.8462 Traumatic acid 5310427.137 9323097.529 13012272.29 11478327.61 11405681.58 8597550.105 24396681.43 32105234.64 28596761.29 33470631.47 7409504.646 13564496.55 7662188.664 9853930.406 8553396.278 26066084.11 23434151.52 6480006.468 32471537.82 28331983.01 6666265.175 6508999.675 6086628.998 5335455.658 7080337.797 11570073.32 11374269.7 11017429.68 11623203.52 12296663.3 Traumatin 4429018.624 4302507.028 6658903.683 5167238.216 5872026.075 4721022.379 4261685.841 6552423.644 7192260.53 6490015.609 5408044.458 9437926.035 5297103.05 5133921.24 4628164.396 6075115.353 4272707.56 3026221.316 5094964.449 4530422.12 11490387.89 12705371.76 9267851.148 6968749.519 12692032.65 5266793.773 3532994.603 5536950.156 8212092.597 7733535.809 Tridecanedioic acid 4210203.054 6116989.16 6456038.819 5660778.101 6465262.63 3767720.006 7726428.101 6582395.753 8040994.437 7938610.311 4268433.97 5525051.921 5961707.446 5801399.2 5754940.653 5964551.025 6200320.361 3423243.898 5152839.11 6354086.431 6687043.725 5694042.001 9393148.848 5910214.404 6966165.25 8088666.756 5024237.448 7073428.057 6536889.61 6722116.257 Trifluoroacetic acid 414718677.6 408149131.4 424224830 400962111.9 398953396.3 479478612.7 437931677.8 409938485.3 388454095.5 385626045.3 450763811.4 449966355.7 450824721.8 432397647.8 454507584.2 488375974.5 457237028.7 482355810.3 442631040.7 436557257.6 459464705.1 440948260 379312434.1 452977300.6 443254410.8 447096289.7 438970031.1 399060044.4 467641637.6 423346093.9 Trimethadione 15863213.55 20432908.4 16091327.71 20611773.42 29773712.28 11531550.25 38965454.03 15900842.16 47409683.56 15544536.9 11454336.57 12272332.34 22925024.53 8346915.821 18577352.88 26037354.66 25193286.61 9178608.487 58647230.93 27753897.24 8557494.437 12910466.82 15389942.67 12441628.25 14192909.04 14979613.51 11419959.2 22316845.62 16777175.76 19223282.33 Troleandomycin 4700092.108 5855677.007 9151665.628 8552921.883 5115160.887 7743708.887 6338860.442 5882684.868 6877423.279 5137748.93 2586007.383 8887281.724 6425258.567 4948506.735 8068282.116 9888976.819 6700908.508 3128606.639 4540971.993 4966790.872 14719110.94 11335636.46 9265204.316 7377251.819 11271432.58 7381297.029 6722077.05 10019617.32 15637827.61 9502985.844 Tylvalosin 53621308.94 68743040.7 87858802.89 59739072.58 58327748.25 56667282.55 60135633.45 59463897.22 76311156.8 61959196.08 87143095.88 70470895.82 64567472.66 76468751.74 60595649.05 69149381.12 64039591.12 31884098.39 46731601.77 69613775.01 115855141.5 105003352.4 89437209.71 97693687.35 98959785.71 74073948.7 49582957.07 68523018.41 92673073.23 62968106.56 Uracil 29900301.19 34982843.17 51840083.91 72324956.69 61740504.65 95745650.54 53885967.61 66588997.82 40113182.94 63900116.35 36024353.31 36440887.05 46532551.08 26770767.39 43151328.05 45798923.17 67811916.73 35696541.2 58619812.73 62605546.13 29735241.87 32263935.28 34754520.14 39704888.86 39795417.54 29787515.94 29919803.43 57308679.82 36088315.29 33634270.12 Uric acid 588353315.8 1158596081 992606007.7 1092361695 992127758.1 768107595.1 1639215680 1198702111 992063041.5 1239525770 312248312.7 360037318.5 300850548.2 292613986.8 308197833.1 279990826.1 282302172 225744723.1 478416758.5 292363475.6 471322582.3 450452370.6 424312698.4 421769970.3 433571505.5 350706595.3 329944913.7 876086938.4 477638691.5 930607332.2 Valeroidine 92852.25581 262426.3217 279901.1098 282825.5281 256543.9653 1802446.224 1321744.426 6400401.373 2816384.261 6510091.429 64498.79458 123205.8948 303243.6669 169950.9695 218304.2758 2291748.518 933965.1213 76122.36125 2319089.04 909897.0637 41067.28655 96257.65553 137850.2548 115855.7833 105323.1397 751653.0841 634539.4123 1881123.331 1302898.681 1861260.088 Valine 1229710981 754610580 899456200.2 366792956.7 613646600.3 808867045.1 435841783.6 852240860.3 991585116.4 835107956.2 323264644.8 422137079.5 551142700.9 735644617.1 416370685.2 405594817.2 667737506.2 301510354.4 708321104.5 716226004.7 820837413.6 727811411.3 921837638.7 681423677.7 677599948.4 918687161 933855223.5 872796125 839347183 873121060.1 Vanillin 1695276.269 3198285.928 2557091.425 2814803.328 2573489.826 1446688.957 2117139.689 2613969.504 2653853.203 2715048.705 1820751.684 2425982.607 2151075.677 1889736.403 3256115.848 1510655.296 1741638.638 1648618.321 1588356.732 1483806.67 4255465.695 3979710.965 4793166.819 4597875.843 4557065.218 2168903.687 1204546.938 2591798.246 3070866.221 2105167.843 Vigabatrin 778204710 605147987.6 493051582.4 447047006 450239431.1 268101717.6 880289737.8 395505640.8 714592975.8 382749893.6 270865042.6 312545064 326028649.7 277505230.6 338521446 330845608.6 386553311.4 196376837.6 439921470.3 395935618.3 778755537.5 536771129.1 625646329.1 606895446 556886946.9 411855916.5 347850251.3 457039288.9 488914878.8 427214407.3 Westiellamide 8530765.217 20544228.94 33548685.16 12386716.33 15013401.95 17438839.83 14135192.89 14210640.15 21859915.71 11898913.39 29384047.22 23522302.7 12282769.54 15753544.99 11404864.51 20753513.46 12750164.66 5180704.264 7273596.268 15228601.32 39612190.35 27832346.37 19811976.65 28975775.28 27212628.93 22030038.37 6283010.515 16001502.04 23914092.14 17311330.71 Xanthine 1627184.863 217715888.6 119181530 161032724.3 164949185 89224751.91 102765201.8 137836689.6 46647598.16 153761595.9 997441.9437 1002933.736 1122253.61 1148871.063 1092208.287 1155824.862 1606714.643 1450445.618 13687641.26 1650570.48 118851574.1 387978577.1 166497858.3 194267667.5 333908306.5 15616435.08 1598812.053 102235911.6 4198308.137 111784760 Zeranol 23824202.84 28589814.13 47674618.47 25885340.56 25780697.74 25305525.23 22000025.12 29774372.7 31468194.14 28939170.83 38676597.57 33835874.17 23309979.84 31380269.12 22719473.21 23268717.26 23688834.01 13119865.92 20084688.18 22849254.6 47328583.3 46021588.88 43420323.5 51400088.92 56140986.53 32303790.05 29011913.48 23583261.14 42006210.96 28667111.26 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Human Metabolome Database KEGG InChIKey Formula Molecular Weight RT [min] mzCloud Best Match mzCloud Library Match: Autoprocessed mzCloud Library Match: Reference MS2 Phenotype 1 1 1 1 1 1 1 1 1 1 (+)-Calycanthine HMDB0029561 C10573 XSYCDVWYEVUDKQ-UHFFFAOYSA-N C22 H26 N4 346.21418 11.236 No matches found No matches found No MS2 (±)-2,6-Dimethyl-5-heptenal HMDB0031834 YGFGZTXGYTUXBA-UHFFFAOYSA-N C6 H14 S2 150.05422 1.421 No matches found No matches found No MS2 (±)-2-Hydroxy-4-(methylthio)butanoic acid HMDB0037115 ONFOSYPQQXJWGS-UHFFFAOYSA-N C5 H10 O3 S 150.03491 5.43 86.9 No matches found Single match found DDA for preferred ion (±)-Camphoric acid HMDB0034491 LSPHULWDVZXLIL-UHFFFAOYSA-N C10 H14 O4 198.08918 9.857 69.3 No matches found Single match found DDA for preferred ion (±)-Furaneol HMDB0040594 INAXVXBDKKUCGI-UHFFFAOYSA-N C6 H8 O3 128.0473 6.948 No matches found No matches found No MS2 (2S)-2-[(2-Methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid VUAFHZCUKUDDBC-SCSAIBSYSA-N C7 H13 N O3 S2 223.03362 7.777 No matches found No matches found DDA for preferred ion (R)-3-Hydroxy myristic acid ATRNZOYKSNPPBF-CYBMUJFWSA-N C14 H28 O3 244.20369 13.145 92.5 No matches found Multiple matches found DDA for preferred ion (R)-3-hydroxybutyrylcarnitine HMDB0062735 UEFRDQSMQXDWTO-YGPZHTELSA-N C11 H21 N O5 247.14173 1.792 No matches found No matches found No MS2 (R)-3-Hydroxydecanoic acid HMDB0010725 FYSSBMZUBSBFJL-SECBINFHSA-N C10 H20 O3 188.14122 11.839 89.2 No matches found Multiple matches found DDA for preferred ion (S)-10,16-Dihydroxyhexadecanoic acid HMDB0037798 C08285 VJZBXAQGWLMYMS-UHFFFAOYSA-N C16 H32 O4 288.23023 12.004 No matches found No matches found DDA for preferred ion (S)-9-Hydroxy-10-undecenoic acid HMDB0032662 CJUFNYIRKDOQMC-UHFFFAOYSA-N C11 H20 O3 200.14127 11.968 No matches found No matches found No MS2 1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol HMDB0041091 UEKHBUNMFZUBFK-UHFFFAOYSA-N C22 H30 O7 406.19889 11.462 No matches found No matches found No MS2 1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose HMDB0034879 ZAWLGBRDVQURAK-UHFFFAOYSA-N C12 H24 N2 O7 308.15807 0.753 No matches found No matches found No MS2 10-HDA QHBZHVUGQROELI-SOFGYWHQSA-N C10 H18 O3 186.12554 11.499 79.4 No matches found Single match found DDA for preferred ion 10-Nitrolinoleic acid HMDB0005049 C13800 LELVHAQTWXTCLY-XYWKCAQWSA-N C18 H31 N O4 325.22536 13.733 77.9 No matches found Single match found DDA for preferred ion 11,12-Epoxyeicosatrienoic acid HMDB0004673 DXOYQVHGIODESM-KROJNAHFSA-N C20 H32 O3 320.23504 13.202 90.7 Multiple matches found Multiple matches found DDA for preferred ion 11-Aminoundecanoic acid C19325 GUOSQNAUYHMCRU-UHFFFAOYSA-N C11 H23 N O2 201.17281 1.633 No matches found No matches found No MS2 11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol HMDB0062770 YOVRGSHRZRJTLZ-UHFFFAOYSA-N C21 H28 O4 344.19881 11.838 No matches found No matches found No MS2 12(S)-HPETE HMDB0004243 ZIOZYRSDNLNNNJ-LQWMCKPYSA-N C20 H32 O4 318.21938 12.873 82.2 Multiple matches found Multiple matches found DDA for preferred ion 12(S)-Leukotriene B4 HMDB0005089 C04853 VNYSSYRCGWBHLG-CBBLYLIKSA-N C20 H32 O4 336.23025 12.105 74.3 Multiple matches found Multiple matches found DDA for preferred ion 12,13-DiHODE HMDB0010201 RGRKFKRAFZJQMS-OOHFSOINSA-N C18 H34 O4 314.24589 12.292 91.4 Multiple matches found Multiple matches found DDA for preferred ion 12-Hydroxydodecanoic acid HMDB0002059 C08317 ZDHCZVWCTKTBRY-UHFFFAOYSA-N C12 H24 O3 216.17237 12.375 No matches found No matches found DDA for preferred ion 12-Hydroxystearic acid HMDB0061706 ULQISTXYYBZJSJ-UHFFFAOYSA-N C18 H36 O3 300.26648 13.559 No matches found No matches found DDA for preferred ion 13-HODE HMDB0004667 HNICUWMFWZBIFP-IRQZEAMPSA-N C18 H32 O3 296.23494 13.445 79 Multiple matches found Multiple matches found DDA for preferred ion 16-Hydroxy hexadecanoic acid HMDB0006294 C18218 UGAGPNKCDRTDHP-UHFFFAOYSA-N C16 H32 O3 272.2353 13.9 83.8 No matches found Single match found DDA for preferred ion 19,20-DiHDPA HMDB0010214 FFXKPSNQCPNORO-MBYQGORISA-N C22 H34 O4 362.24591 12.436 88.7 Multiple matches found Multiple matches found DDA for preferred ion 1-Aminocyclopropanecarboxylic acid HMDB0036458 C01234 PAJPWUMXBYXFCZ-UHFFFAOYSA-N C4 H7 N O2 101.04744 0.909 No matches found No matches found No MS2 1-Arachidonoyl-sn-glycero-3-phosphocholine HMDB0010395 LAXQYRRMGGEGOH-JXRLJXCWSA-N C28 H50 N O7 P 543.33185 12.669 No matches found No matches found DDA for preferred ion 1-Hexadecanoyl-sn-glycero-3-phosphoethanolamine HMDB0011503 YVYMBNSKXOXSKW-HXUWFJFHSA-N C21 H44 N O7 P 453.28588 12.898 No matches found No matches found DDA for preferred ion 1-Methylhistamine HMDB0000898 C05127 FHQDWPCFSJMNCT-UHFFFAOYSA-N C6 H11 N3 125.09525 0.73 No matches found No matches found No MS2 1-Octadecanoyl-sn-glycero-3-phosphoethanolamine HMDB0011130 BBYWOYAFBUOUFP-JOCHJYFZSA-N C23 H48 N O7 P 481.31658 12.577 No matches found No matches found DDA for preferred ion 2,2'-Iminodipropanol D08906 WCYGORCMAJDYJN-UHFFFAOYSA-N C6 H15 N O2 133.11022 0.872 No matches found No matches found No MS2 2,4,6-Octatriyn-1-ol HMDB0030968 CDDRQTICNABTAT-UHFFFAOYSA-N C8 H6 O 118.04173 0.965 No matches found No matches found DDA for preferred ion 2,6-Di-tert-butyl-1,4-benzenediol HMDB0040178 JFGVTUJBHHZRAB-UHFFFAOYSA-N C14 H22 O2 222.16194 10.716 No matches found No matches found No MS2 20-Hydroxyeicosatetraenoic acid HMDB0005998 C14748 NNDIXBJHNLFJJP-DTLRTWKJSA-N C20 H32 O3 320.23503 13.508 77.5 Multiple matches found Multiple matches found DDA for preferred ion 2-Acetyl-4-methylpyridine HMDB0037071 HRVQMQWVGKYDCF-UHFFFAOYSA-N C8 H9 N O 135.0683 0.979 No matches found No matches found DDA for preferred ion 2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterin HMDB0012143 C05252 XWORXFNMQCQKKK-UHFFFAOYSA-N C9 H15 N5 O8 321.09298 10.342 No matches found No matches found DDA for preferred ion 2-Dodecylbenzenesulfonic acid HMDB0031031 WBIQQQGBSDOWNP-UHFFFAOYSA-N C18 H30 O3 S 326.19063 10.132 No matches found No matches found No MS2 2-Ethyl-4,5-dimethylthiazole HMDB0040068 BVOKJOZBJOWZNJ-UHFFFAOYSA-N C7 H11 N O 125.08402 1.461 No matches found No matches found No MS2 2-Furoic acid HMDB0000617 C01546 SMNDYUVBFMFKNZ-UHFFFAOYSA-N C5 H4 O3 112.01596 1.533 80 No matches found Single match found DDA for preferred ion 2-Hexenoylcarnitine HMDB0013161 JUAQYRSUSCWTQK-BQYQJAHWSA-N C13 H23 N O4 257.16279 10.423 No matches found No matches found No MS2 2-Keto-6-acetamidocaproate HMDB0012150 C05548 NGCXIFFZXAZRAF-UHFFFAOYSA-N C8 H13 N O4 187.08431 1.415 No matches found No matches found No MS2 2-Ketobutyric acid HMDB0000005 C00109 TYEYBOSBBBHJIV-UHFFFAOYSA-N C4 H6 O3 102.03161 0.957 No matches found No matches found DDA for other ion 2-Methyl-5-nitroaniline DSBIJCMXAIKKKI-UHFFFAOYSA-N C7 H8 N2 O2 152.0585 2.692 64.4 No matches found Single match found DDA for preferred ion 2-Octanamidoacetic acid HMDB0000832 SAVLIIGUQOSOEP-UHFFFAOYSA-N C10 H19 N O3 201.13647 10.953 No matches found No matches found DDA for preferred ion 2-Oxoglutaric acid HMDB0000005 C00109 TYEYBOSBBBHJIV-UHFFFAOYSA-N C5 H6 O5 146.02145 1.424 96.1 No matches found Single match found DDA for preferred ion 2-tert-Butyl-1,4-benzenediol HMDB0032062 BGNXCDMCOKJUMV-UHFFFAOYSA-N C10 H14 O2 166.0993 8.851 No matches found No matches found No MS2 2-Tetrahydrothiopheneacetic acid C11072 YNFYCBDMMKUYKX-UHFFFAOYSA-N C6 H10 O2 S 146.03998 2.461 No matches found No matches found No MS2 3, 5-Tetradecadiencarnitine HMDB0013331 IXOHTRSFILEKHO-NKBLVAAJSA-N C21 H37 N O4 367.27199 11.362 No matches found No matches found No MS2 3,5-Dihydroxybenzoic acid HMDB0013677 UYEMGAFJOZZIFP-UHFFFAOYSA-N C7 H6 O4 154.02657 8.111 88.2 No matches found Multiple matches found DDA for preferred ion 3-Carboxy-4-methyl-5-propyl-2-furanpropionate WMCQWXZMVIETAO-UHFFFAOYSA-L C12 H16 O5 240.0998 11.232 90.9 No matches found Single match found DDA for preferred ion 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid HMDB0127615 PTBDIHRZYDMNKB-UHFFFAOYSA-N C5 H10 O4 134.05789 1.6 61.7 No matches found Single match found DDA for preferred ion 3-Hydroxymethylglutaric acid HMDB0000355 C03761 NPOAOTPXWNWTSH-UHFFFAOYSA-N C6 H10 O5 162.05278 2.226 64.6 No matches found Single match found DDA for preferred ion 3-Hydroxysebacic acid HMDB0000350 OQYZCCKCJQWHIE-UHFFFAOYSA-N C10 H18 O5 218.11521 9.751 No matches found No matches found DDA for other ion 3-Hydroxytetradecanedioic acid HMDB0000394 CEDZIURHISELSQ-UHFFFAOYSA-N C14 H26 O5 274.17829 10.569 No matches found No matches found DDA for preferred ion 3-Hydroxytetradecanoyl carnitine HMDB0061640 GFAZJTUXMHGTOC-UHFFFAOYSA-N C21 H41 N O5 387.29814 11.324 No matches found No matches found No MS2 3-Mercaptohexyl butyrate HMDB0038948 TZNJKOLXWHXDAF-UHFFFAOYSA-N C10 H20 O2 S 204.11893 0.932 No matches found No matches found No MS2 3-Methylcyclohexanethiol HMDB0031537 PWHHTYJQSMSOEC-UHFFFAOYSA-N C7 H14 S 130.08217 1.421 No matches found No matches found No MS2 3-Oxotetradecanoic acid HMDB0010730 XLKOZYOVXNPWGT-UHFFFAOYSA-N C14 H26 O3 242.18822 12.827 No matches found No matches found DDA for preferred ion 3-Pyridin-3-yl-2-thiophen-2-ylprop-2-enenitrile DGMSKRCMDSDQKR-UHFFFAOYSA-N C12 H8 N2 S 212.04062 6.665 82.1 Single match found Single match found DDA for preferred ion 3-Tert-Butyladipic acid LHSCNQRBIIDZCB-UHFFFAOYSA-N C10 H18 O4 202.12051 10.534 89.6 No matches found Single match found DDA for preferred ion 4-Guanidinobutanoic acid HMDB0003464 C01035 TUHVEAJXIMEOSA-UHFFFAOYSA-N C5 H11 N3 O2 145.08504 1.436 No matches found No matches found No MS2 4-Hydroxy-5-methyl-3(2H)-thiophenone HMDB0033548 GIVVLEIYPVKDNV-UHFFFAOYSA-N C5 H6 O2 S 130.00882 0.978 No matches found No matches found No MS2 4-Hydroxybenzenesulfonic acid FEPBITJSIHRMRT-UHFFFAOYSA-N C6 H6 O4 S 173.99857 5.923 86.8 No matches found Multiple matches found DDA for preferred ion 4-Hydroxycinnamic acid HMDB0002035 C00811 NGSWKAQJJWESNS-ZZXKWVIFSA-N C9 H8 O3 164.0473 0.96 No matches found No matches found DDA for preferred ion 4-Indolecarbaldehyde JFDDFGLNZWNJTK-UHFFFAOYSA-N C9 H7 N O 145.05267 9.986 85.1 No matches found Single match found DDA for preferred ion 4-Methylene-L-glutamine C01109 CEVQXWMPODOBRM-BYPYZUCNSA-N C6 H10 N2 O3 158.06905 0.987 No matches found No matches found DDA for preferred ion 4-Oxo-L-proline C01877 HFXAFXVXPMUQCQ-BYPYZUCNSA-N C5 H7 N O3 129.04257 1.623 95.7 No matches found Single match found DDA for preferred ion 4-Trimethylammoniobutanoic acid HMDB0001161 C01181 JHPNVNIEXXLNTR-UHFFFAOYSA-N C7 H15 N O2 145.11021 0.92 No matches found No matches found No MS2 4-Vinylphenol sulfate HMDB0062775 IETVQHUKTKKBFF-UHFFFAOYSA-N C8 H8 O4 S 200.01428 10.027 No matches found No matches found DDA for preferred ion 5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid HMDB0127760 OUPGXCOAIUBOQD-UHFFFAOYSA-N C11 H14 O7 S 290.04631 8.47 No matches found No matches found No MS2 5-Sulfosalicylic acid HMDB0011725 C16199 YCPXWRQRBFJBPZ-UHFFFAOYSA-N C7 H6 O6 S 217.98766 5.301 No matches found No matches found No MS2 6-Hydroxypseudooxynicotine HMDB0240264 C01297 UMLOUOBDBGOHHR-UHFFFAOYSA-N C10 H14 N2 O2 194.10505 10.926 No matches found No matches found No MS2 9(S)-HPODE HMDB0006940 C14827 JGUNZIWGNMQSBM-ZJHFMPGASA-N C18 H32 O4 312.23025 12.856 67 Single match found Single match found DDA for preferred ion A-12(13)-EpODE HMDB0010200 BKKGUKSHPCTUGE-OOHFSOINSA-N C18 H30 O3 294.21953 12.738 No matches found No matches found No MS2 Acetyl tributyl citrate HMDB0034159 C00777 QZCLKYGREBVARF-UHFFFAOYSA-N C20 H34 O8 402.2257 11.027 No matches found No matches found No MS2 Acetylglycine HMDB0000532 OKJIRPAQVSHGFK-UHFFFAOYSA-N C4 H7 N O3 117.0425 0.932 No matches found No matches found DDA for preferred ion Adenosine monophosphate HMDB0000045 C00020 UDMBCSSLTHHNCD-KQYNXXCUSA-N C10 H14 N5 O7 P 347.06286 1.424 93.9 No matches found Multiple matches found DDA for preferred ion Alanylglycine HMDB0006899 CXISPYVYMQWFLE-VKHMYHEASA-N C5 H10 N2 O3 146.06907 1.088 No matches found No matches found DDA for preferred ion Allantoin HMDB0000462 C01551 POJWUDADGALRAB-UHFFFAOYSA-N C4 H6 N4 O3 158.04388 0.921 No matches found No matches found DDA for preferred ion all-trans-Retinoic acid HMDB0001852 C00777 SHGAZHPCJJPHSC-YCNIQYBTSA-N C20 H28 O2 300.20945 12.469 No matches found No matches found No MS2 Amidosulfonic acid HMDB0034830 IIACRCGMVDHOTQ-UHFFFAOYSA-N H3 N O3 S 96.9834 0.73 No matches found No matches found DDA for other ion Anethole HMDB0030837 RUVINXPYWBROJD-ARJAWSKDSA-N C10 H12 O 148.08882 10.96 No matches found No matches found No MS2 Artemether HMDB0015643 SXYIRMFQILZOAM-HVNFFKDJSA-N C16 H26 O5 298.17818 10.927 No matches found No matches found No MS2 Ascorbic acid HMDB0000044 C01041 CIWBSHSKHKDKBQ-JLAZNSOCSA-N C6 H8 O6 176.03202 1.402 89.3 No matches found Single match found DDA for preferred ion Ascorbic acid 2-sulfate HMDB0060649 XDBMXUKHMOFBPJ-ZAFYKAAXSA-N C6 H8 O9 S 255.98905 0.938 88.3 No matches found Single match found DDA for preferred ion Aspartyl-L-proline HMDB0002335 UKGGPJNBONZZCM-WDSKDSINSA-N C9 H14 N2 O5 230.09009 1.437 No matches found No matches found No MS2 Astilbin HMDB0033850 C17449 ZROGCCBNZBKLEL-MPRHSVQHSA-N C21 H22 O11 450.11668 10.167 No matches found No matches found No MS2 Avocadene 1-acetate HMDB0031043 NLBYRERHXBTBBR-UHFFFAOYSA-N C6 H4 O5 156.00583 1.53 No matches found No matches found No MS2 Azelnidipine D01145 ZKFQEACEUNWPMT-UHFFFAOYSA-N C33 H34 N4 O6 582.24788 16.69 No matches found No matches found DDA for preferred ion Bevenopran D10349 ZGCYVRNZWGUXNQ-UHFFFAOYSA-N C20 H26 N4 O4 386.19422 10.067 No matches found No matches found DDA for preferred ion Bilirubin HMDB0000054 C00486 BPYKTIZUTYGOLE-IFADSCNNSA-N C33 H36 N4 O6 584.26274 16.685 82.4 No matches found Single match found DDA for preferred ion Bisoprolol HMDB0014750 C06852 VHYCDWMUTMEGQY-UHFFFAOYSA-N C18 H31 N O4 325.2249 10.747 No matches found No matches found No MS2 Butopyronoxyl OKIJSNGRQAOIGZ-UHFFFAOYSA-N C12 H18 O4 226.12053 10.852 No matches found No matches found DDA for preferred ion Cascarillin HMDB0036836 C09071 ZOWKQQIGQBVKSV-UHFFFAOYSA-N C22 H32 O7 408.21457 11.317 No matches found No matches found No MS2 Cedefingol D03419 CRJGESKKUOMBCT-PMACEKPBSA-N C20 H41 N O3 343.30818 12.251 No matches found No matches found No MS2 Chenodeoxycholic acid HMDB0000518 C02528 RUDATBOHQWOJDD-BSWAIDMHSA-N C24 H40 O4 438.29841 11.831 83.2 Multiple matches found No matches found DDA for preferred ion Chlorpromazine HMDB0014620 C06906 ZPEIMTDSQAKGNT-UHFFFAOYSA-N C17 H19 Cl N2 S 318.09555 10.888 93.3 No matches found Multiple matches found DDA for preferred ion Cholic acid HMDB0000619 C00695 BHQCQFFYRZLCQQ-OELDTZBJSA-N C24 H40 O5 408.28784 11.728 91 Single match found Multiple matches found DDA for preferred ion Choline HMDB0000097 C00114 OEYIOHPDSNJKLS-UHFFFAOYSA-N C5 H13 N O 103.09959 0.868 88 No matches found Single match found DDA for preferred ion Ciclesonide HMDB0015480 LUKZNWIVRBCLON-FOMURGDPSA-N C32 H44 O7 540.30929 12.319 No matches found No matches found No MS2 CID 12910457 GYHHZMUNWLCUAH-UHFFFAOYSA-N C12 H9 N S 199.04542 10.644 No matches found No matches found DDA for preferred ion CID 134693179 KYBOHGVERHWSSV-QSBRPZMVSA-N C23 H38 O5 394.27231 11.288 No matches found No matches found DDA for preferred ion Cinnamoylglycine HMDB0011621 YAADMLWHGMUGQL-VOTSOKGWSA-N C11 H11 N O3 205.0738 9.989 90.3 Single match found Multiple matches found DDA for preferred ion cis-4-Decenedioic acid HMDB0000603 CXGDCGIPEJKSCK-IWQZZHSRSA-N C10 H16 O4 200.10486 10.346 No matches found No matches found DDA for preferred ion cis-5-Tetradecenoylcarnitine HMDB0002014 NNCBVXBBLABOCB-SEYXRHQNSA-N C21 H39 N O4 369.28765 11.604 No matches found No matches found DDA for preferred ion Citric acid HMDB0000094 C00158 KRKNYBCHXYNGOX-UHFFFAOYSA-N C6 H8 O7 192.02698 1.526 96.7 Single match found Multiple matches found DDA for preferred ion Citrulline HMDB0000904 C00327 RHGKLRLOHDJJDR-UHFFFAOYSA-N C6 H13 N3 O3 175.09564 0.888 No matches found No matches found DDA for other ion Clozapine HMDB0014507 C06924 QZUDBNBUXVUHMW-UHFFFAOYSA-N C18 H19 Cl N4 326.1295 10.063 89.1 No matches found Single match found DDA for preferred ion Clozapine N-oxide HMDB0060900 OGUCZBIQSYYWEF-UHFFFAOYSA-N C18 H19 Cl N4 O 342.12438 10.24 92.7 No matches found Single match found DDA for preferred ion Creatine HMDB0000064 C00300 CVSVTCORWBXHQV-UHFFFAOYSA-N C4 H9 N3 O2 131.06938 0.918 92.2 No matches found Single match found DDA for preferred ion Creatinine HMDB0000562 C00791 DDRJAANPRJIHGJ-UHFFFAOYSA-N C4 H7 N3 O 113.05884 0.886 No matches found No matches found No MS2 Cytosine HMDB0000630 C00380 OPTASPLRGRRNAP-UHFFFAOYSA-N C4 H5 N3 O 111.04352 1.419 No matches found No matches found No MS2 D-Xylonic acid HMDB0059750 C00502 QXKAIJAYHKCRRA-FLRLBIABSA-N C5 H10 O6 166.04766 0.91 No matches found No matches found DDA for preferred ion dacisteine HSPYGHDTVQJUDE-LURJTMIESA-N C7 H11 N O4 S 205.04069 1.79 No matches found No matches found DDA for preferred ion Daidzein HMDB0003312 C10208 ZQSIJRDFPHDXIC-UHFFFAOYSA-N C15 H10 O4 254.05791 10.471 84 No matches found Multiple matches found DDA for preferred ion Deoxyuridine HMDB0000012 C00526 MXHRCPNRJAMMIM-SHYZEUOFSA-N C9 H12 N2 O5 228.07484 2.611 No matches found No matches found DDA for other ion D-Glucuronic acid HMDB0000127 C00191 AEMOLEFTQBMNLQ-WAXACMCWSA-N C6 H10 O7 194.04261 0.892 No matches found No matches found No MS2 DIBOA-Glc HMDB0033734 OUSLYTBGQGKTME-UHFFFAOYSA-N C14 H17 N O9 343.09056 7.255 No matches found No matches found No MS2 Dibutyl malate HMDB0031696 PDSCSYLDRHAHOX-UHFFFAOYSA-N C12 H22 O5 246.14664 10.358 No matches found No matches found No MS2 Dibutyl phthalate HMDB0033244 C14214 DOIRQSBPFJWKBE-UHFFFAOYSA-N C16 H22 O4 278.15183 12.117 No matches found No matches found DDA for preferred ion Diethyl pyrocarbonate HMDB0032873 C11592 FFYPMLJYZAEMQB-UHFFFAOYSA-N C6 H10 O5 162.05266 0.905 No matches found No matches found DDA for preferred ion Dihexyverine D07821 MNSQDVCVWNXBFQ-UHFFFAOYSA-N C20 H35 N O2 321.26631 13.334 No matches found No matches found No MS2 Dihydromethysticin HMDB0030791 C09926 RSIWXFIBHXYNFM-UHFFFAOYSA-N C15 H16 O5 276.10008 10.741 No matches found No matches found No MS2 Dihydroroseoside HMDB0040614 QFTPTUOKFIIFJH-AATRIKPKSA-N C19 H32 O8 388.21003 10.481 60.2 No matches found Single match found DDA for preferred ion Diphenol glucuronide HMDB0059998 ICPYZFZFSLTYID-GPTQDWHKSA-N C12 H14 O8 286.06902 2.008 No matches found No matches found No MS2 DL-Glutamate HMDB0060475 C00302 WHUUTDBJXJRKMK-UHFFFAOYSA-N C5 H9 N O4 147.05305 1.403 No matches found No matches found No MS2 D-Mannose HMDB0000169 C00936 WQZGKKKJIJFFOK-PQMKYFCFSA-N C6 H12 O6 180.06346 0.893 90.1 Multiple matches found Multiple matches found DDA for preferred ion Docosahexaenoic acid HMDB0002183 C06429 MBMBGCFOFBJSGT-KUBAVDMBSA-N C22 H32 O2 328.24034 14.245 89.5 Single match found Single match found DDA for preferred ion Dodecanedioic acid HMDB0000623 C02678 TVIDDXQYHWJXFK-UHFFFAOYSA-N C12 H22 O4 230.1517 11.235 91.8 No matches found Single match found DDA for preferred ion Dolichol phosphate HMDB0006353 C00110 DZHSRPJGCZHWOM-NTEUORMPSA-N C25 H45 O4 P 440.30388 12.409 No matches found No matches found No MS2 D-Phenyllactic acid HMDB0000563 VOXXWSYKYCBWHO-UHFFFAOYSA-N C9 H10 O3 166.06286 9.223 92.7 No matches found Multiple matches found DDA for preferred ion D-Proline HMDB0003411 C00763 ONIBWKKTOPOVIA-SCSAIBSYSA-N C5 H9 N O2 115.06326 0.932 92.9 No matches found Multiple matches found DDA for preferred ion Ecgonine HMDB0006548 C10858 PHMBVCPLDPDESM-RLXKETGRSA-N C9 H15 N O3 185.10514 9.896 No matches found No matches found DDA for preferred ion Ectoine HMDB0240650 C06231 WQXNXVUDBPYKBA-YFKPBYRVSA-N C6 H10 N2 O2 142.0742 0.935 Single match found No matches found DDA for other ion Enviradene D04010 BFPYUXIFGJJYHU-AYSLTRBKSA-N C19 H21 N3 O2 S 355.13496 9.531 No matches found No matches found DDA for preferred ion Ethyl glucuronide HMDB0010325 IWJBVMJWSPZNJH-UQGZVRACSA-N C8 H14 O7 222.07386 5.165 No matches found No matches found DDA for preferred ion Ethyl vanillin isobutyrate HMDB0037683 BTCQMCOBMIXUCG-UHFFFAOYSA-N C13 H16 O4 236.10481 10.822 No matches found No matches found No MS2 Fagomine HMDB0033453 C10144 YZNNBIPIQWYLDM-HSUXUTPPSA-N C6 H13 N O3 147.08954 1.421 No matches found No matches found DDA for other ion Fenethazine HMDB0240228 PFAXACNYGZVKMX-UHFFFAOYSA-N C16 H18 N2 S 270.11882 10.414 No matches found No matches found DDA for preferred ion Floionolic acid HMDB0034295 C19621 OISFHODBOQNZAG-UHFFFAOYSA-N C18 H36 O5 332.25662 11.001 No matches found No matches found No MS2 Formiminoglutamic acid HMDB0000854 C00439 NRXIKWMTVXPVEF-BYPYZUCNSA-N C6 H10 N2 O4 174.06398 1.585 No matches found No matches found DDA for preferred ion Fumaric acid HMDB0000134 C00122 VZCYOOQTPOCHFL-OWOJBTEDSA-N C4 H4 O4 116.01088 1.803 93.3 No matches found Multiple matches found DDA for preferred ion Galactitol HMDB0000107 C01697 FBPFZTCFMRRESA-UHFFFAOYSA-N C6 H14 O6 182.07882 0.89 No matches found No matches found DDA for preferred ion Genistein HMDB0003217 C06563 TZBJGXHYKVUXJN-UHFFFAOYSA-N C15 H10 O5 270.05303 10.965 76.4 Single match found Multiple matches found DDA for preferred ion Gluconic acid HMDB0000625 C00257 RGHNJXZEOKUKBD-SQOUGZDYSA-N C6 H12 O7 196.05826 0.888 70.6 No matches found Multiple matches found DDA for preferred ion Glu-Gly HMDB0028819 LSPKYLAFTPBWIL-BYPYZUCNSA-N C7 H12 N2 O5 204.07446 0.92 No matches found No matches found No MS2 Glutamylglutamic acid HMDB0028818 C01425 KOSRFJWDECSPRO-WDSKDSINSA-N C10 H16 N2 O7 276.09553 1.403 No matches found No matches found No MS2 Glutamylmethionine HMDB0028825 SXGAGTVDWKQYCX-BQBZGAKWSA-N C10 H18 N2 O5 S 278.09351 4.012 No matches found No matches found DDA for preferred ion Glutamylserine HMDB0028828 UQHGAYSULGRWRG-WHFBIAKZSA-N C8 H14 N2 O6 234.08527 0.935 No matches found No matches found DDA for other ion Glutamylthreonine HMDB0028829 JSIQVRIXMINMTA-ZDLURKLDSA-N C9 H16 N2 O6 248.10059 1.351 No matches found No matches found No MS2 Glutaric acid HMDB0000661 C00489 JFCQEDHGNNZCLN-UHFFFAOYSA-N C5 H8 O4 132.04246 1.426 No matches found No matches found No MS2 Glycerol HMDB0000131 C00116 PEDCQBHIVMGVHV-UHFFFAOYSA-N C3 H8 O3 92.04727 0.938 No matches found No matches found DDA for other ion Glycerol tributanoate HMDB0031094 C13870 UYXTWWCETRIEDR-UHFFFAOYSA-N C15 H26 O6 302.17304 10.325 No matches found No matches found No MS2 Glycocholic acid HMDB0000138 C01921 RFDAIACWWDREDC-FRVQLJSFSA-N C26 H43 N O6 465.30898 11.711 No matches found No matches found No MS2 Glycyl-L-leucine HMDB0000759 C02155 DKEXFJVMVGETOO-LURJTMIESA-N C8 H16 N2 O3 188.11601 1.426 No matches found No matches found No MS2 Glycylproline HMDB0000721 KZNQNBZMBZJQJO-YFKPBYRVSA-N C7 H12 N2 O3 172.08473 1.422 No matches found No matches found No MS2 Hexadecanedioic acid HMDB0000672 C19615 QQHJDPROMQRDLA-UHFFFAOYSA-N C16 H30 O4 286.21451 12.576 95.7 Single match found Single match found DDA for preferred ion Hexanamide ALBYIUDWACNRRB-UHFFFAOYSA-N C6 H13 N O 115.09964 0.918 No matches found No matches found No MS2 Hexanoylglycine HMDB0000701 UPCKIPHSXMXJOX-UHFFFAOYSA-N C8 H15 N O3 173.10518 9.391 91.3 No matches found Single match found DDA for preferred ion Hippuric acid HMDB0000714 C01586 QIAFMBKCNZACKA-UHFFFAOYSA-N C9 H9 N O3 179.0582 7.288 88.4 No matches found Multiple matches found DDA for preferred ion Histamine HMDB0000870 C00388 NTYJJOPFIAHURM-UHFFFAOYSA-N C5 H9 N3 111.07952 0.736 94.4 No matches found Single match found DDA for preferred ion Hypoxanthine HMDB0000157 C00262 FDGQSTZJBFJUBT-UHFFFAOYSA-N C5 H4 N4 O 136.03842 0.956 95.5 No matches found Multiple matches found DDA for preferred ion Indole HMDB0000738 C00463 SIKJAQJRHWYJAI-UHFFFAOYSA-N C8 H7 N 117.05774 7.29 No matches found No matches found DDA for preferred ion Indoleacrylic acid HMDB0000734 PLVPPLCLBIEYEA-AATRIKPKSA-N C11 H9 N O2 187.06323 9.745 88.4 No matches found Multiple matches found DDA for preferred ion Indolelactic acid HMDB0000671 C02043 XGILAAMKEQUXLS-JTQLQIEISA-N C11 H11 N O3 205.07378 9.693 91.6 No matches found Multiple matches found DDA for preferred ion Indoxyl sulfate HMDB0000682 BXFFHSIDQOFMLE-UHFFFAOYSA-N C8 H7 N O4 S 213.00958 6.979 93.9 No matches found Multiple matches found DDA for preferred ion Isobutyrylglycine HMDB0000730 DCICDMMXFIELDF-UHFFFAOYSA-N C6 H11 N O3 145.07382 4.13 88.4 No matches found Single match found DDA for preferred ion Itaconic acid HMDB0002092 C00490 LVHBHZANLOWSRM-UHFFFAOYSA-N C5 H6 O4 130.02654 0.94 No matches found No matches found DDA for preferred ion Kyotorphin HMDB0005768 C02993 JXNRXNCCROJZFB-RYUDHWBXSA-N C15 H23 N5 O4 337.1733 8.263 No matches found No matches found No MS2 L-Acetylcarnitine HMDB0000201 C02571 RDHQFKQIGNGIED-MRVPVSSYSA-N C9 H17 N O4 203.11564 1.423 95.4 No matches found Single match found DDA for preferred ion L-Arginine HMDB0000517 C00062 ODKSFYDXXFIFQN-UHFFFAOYSA-N C6 H14 N4 O2 174.11162 0.867 96.2 Single match found Multiple matches found DDA for preferred ion L-Asparagine HMDB0000168 C00152 DCXYFEDJOCDNAF-REOHCLBHSA-N C4 H8 N2 O3 132.05342 0.932 No matches found No matches found DDA for preferred ion L-Carnitine HMDB0000062 PHIQHXFUZVPYII-ZCFIWIBFSA-N C7 H15 N O3 161.10506 0.886 96.1 No matches found Multiple matches found DDA for preferred ion Leucyl-Glutamate HMDB0028928 NFNVDJGXRFEYTK-UHFFFAOYSA-N C11 H20 N2 O5 260.13706 5.911 No matches found No matches found DDA for preferred ion Leucylproline HMDB0011175 VTJUNIYRYIAIHF-IUCAKERBSA-N C11 H20 N2 O3 228.1473 6.184 No matches found No matches found No MS2 Levulinic acid HMDB0000720 JOOXCMJARBKPKM-UHFFFAOYSA-N C5 H8 O3 116.04731 7.699 No matches found No matches found No MS2 L-Glutamine HMDB0000641 C00064 ZDXPYRJPNDTMRX-VKHMYHEASA-N C5 H10 N2 O3 146.06906 0.874 86.6 No matches found Multiple matches found DDA for preferred ion L-Histidine HMDB0000177 C00135 HNDVDQJCIGZPNO-YFKPBYRVSA-N C6 H9 N3 O2 155.06943 0.832 No matches found No matches found No MS2 L-Lysine HMDB0000182 C00047 KDXKERNSBIXSRK-YFKPBYRVSA-N C6 H14 N2 O2 146.10547 0.755 90.1 No matches found Multiple matches found DDA for preferred ion L-Methionine HMDB0000696 C00073 FFEARJCKVFRZRR-BYPYZUCNSA-N C5 H11 N O2 S 149.05098 1.43 96.2 No matches found Multiple matches found DDA for preferred ion Lopinavir HMDB0015539 C12871 KJHKTHWMRKYKJE-SUGCFTRWSA-N C37 H48 N4 O5 628.36125 12.584 No matches found No matches found No MS2 Loxoprofen HMDB0041920 D08149 YMBXTVYHTMGZDW-UHFFFAOYSA-N C15 H18 O3 246.12541 11.924 No matches found No matches found No MS2 L-Phenylalanine HMDB0000159 C00079 COLNVLDHVKWLRT-QMMMGPOBSA-N C9 H11 N O2 165.07892 9.427 No matches found No matches found No MS2 L-Prolinamide C19781 VLJNHYLEOZPXFW-BYPYZUCNSA-N C5 H10 N2 O 114.07921 0.762 No matches found No matches found DDA for preferred ion L-Serine HMDB0000187 C00065 MTCFGRXMJLQNBG-REOHCLBHSA-N C3 H7 N O3 105.0425 0.877 No matches found No matches found DDA for other ion L-Threonine HMDB0000167 C00188 AYFVYJQAPQTCCC-GBXIJSLDSA-N C4 H9 N O3 119.05813 0.877 No matches found No matches found DDA for other ion L-Tyrosine HMDB0000158 C00082 OUYCCCASQSFEME-QMMMGPOBSA-N C9 H11 N O3 181.07386 0.967 91.2 No matches found Multiple matches found DDA for preferred ion Lunacalcipol D09928 RFQHCLMGLJGZNV-UXXOMSPDSA-N C28 H42 O4 S 474.28066 10.924 No matches found No matches found No MS2 Lusitanicoside HMDB0034120 C10474 DAELTTGCCPRYTP-UHFFFAOYSA-N C21 H30 O10 442.18425 10.417 No matches found No matches found No MS2 L-Valine HMDB0000883 C00183 KZSNJWFQEVHDMF-BYPYZUCNSA-N C5 H11 N O2 117.07885 0.926 93.9 No matches found Multiple matches found DDA for preferred ion LysoPC(0:0/18:1(9Z)) HMDB0062651 SULIDBRAXVDKBU-PTGWMXDISA-N C26 H52 N O7 P 521.3479 13.017 No matches found No matches found DDA for preferred ion LysoPC(16:1(9Z)/0:0) HMDB0010383 C04230 LFUDDCMNKWEORN-ZXEGGCGDSA-N C24 H48 N O7 P 493.31663 12.438 No matches found No matches found DDA for preferred ion LysoPC(18:2(9Z,12Z)/0:0) HMDB0010386 SPJFYYJXNPEZDW-FTJOPAKQSA-N C26 H50 N O7 P 519.3322 12.668 No matches found No matches found DDA for preferred ion LysoPC(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) HMDB0010397 C04230 PDIGSOAOQOXRDU-WJPZTBRDSA-N C28 H48 N O7 P 541.31669 12.317 No matches found No matches found DDA for preferred ion LysoPC(22:5(7Z,10Z,13Z,16Z,19Z)/0:0) HMDB0010403 C04230 BIEOSECQPGGZMF-NAIWXXGBSA-N C30 H52 N O7 P 569.34774 13.003 No matches found No matches found DDA for preferred ion LysoPC(P-16:0/0:0) HMDB0010407 HTZINLFNXLXRBC-CQLBIITFSA-N C24 H50 N O6 P 479.33709 13.174 No matches found No matches found DDA for preferred ion LysoPC(P-18:0/0:0) HMDB0013122 WBOMIOWRFSPZMC-AYICAFKVSA-N C26 H54 N O6 P 507.36864 13.406 No matches found No matches found DDA for preferred ion LysoPE(18:1(9Z)/0:0) HMDB0011506 PYVRVRFVLRNJLY-MZMPXXGTSA-N C23 H46 N O7 P 479.30112 13.098 No matches found No matches found DDA for preferred ion LysoPE(20:4(5Z,8Z,11Z,14Z)/0:0) HMDB0011517 ROPRRXYVXLDXQO-XSQXPFHXSA-N C25 H44 N O7 P 501.28565 12.636 No matches found No matches found DDA for preferred ion Menadiol C07126 ZJTLZYDQJHKRMQ-UHFFFAOYSA-N C11 H10 O2 174.06803 10.922 No matches found No matches found No MS2 Menadione HMDB0001892 C05377 MJVAVZPDRWSRRC-UHFFFAOYSA-N C11 H8 O2 172.05238 10.767 No matches found No matches found No MS2 Meprobamate HMDB0014515 NPPQSCRMBWNHMW-UHFFFAOYSA-N C9 H18 N2 O4 218.12654 1.432 No matches found No matches found No MS2 Methacholine HMDB0015654 C07471 NZWOPGCLSHLLPA-UHFFFAOYSA-N C8 H17 N O2 159.12582 1.417 87.3 No matches found Single match found DDA for preferred ion Methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate HMDB0032796 ABFHVQPVDSMGNR-UHFFFAOYSA-N C13 H18 O5 254.11553 10.891 Multiple matches found No matches found DDA for preferred ion Methyl jasmonate HMDB0036583 C11512 GEWDNTWNSAZUDX-WQMVXFAESA-N C13 H20 O3 224.14105 11.827 No matches found No matches found No MS2 Mexiletine HMDB0014523 C07220 VLPIATFUUWWMKC-UHFFFAOYSA-N C11 H17 N O 179.13105 11.45 No matches found No matches found No MS2 Minaprine HMDB0014943 LDMWSLGGVTVJPG-UHFFFAOYSA-N C17 H22 N4 O 298.17815 11.782 No matches found No matches found No MS2 Muscimol C08311 ZJQHPWUVQPJPQT-UHFFFAOYSA-N C4 H6 N2 O2 114.04284 0.928 No matches found No matches found DDA for preferred ion N1-Acetylspermidine HMDB0001276 C00612 MQTAVJHICJWXBR-UHFFFAOYSA-N C9 H21 N3 O 187.16847 0.822 No matches found No matches found No MS2 N2-Acetylornithine HMDB0003357 C00437 JRLGPAXAGHMNOL-LURJTMIESA-N C7 H14 N2 O3 174.10041 0.945 Single match found No matches found DDA for preferred ion N-a-Acetyl-L-arginine HMDB0004620 SNEIUMQYRCDYCH-LURJTMIESA-N C8 H16 N4 O3 216.12209 0.916 No matches found No matches found No MS2 Nabilone HMDB0014629 GECBBEABIDMGGL-RTBURBONSA-N C24 H36 O3 372.26611 11.727 No matches found No matches found No MS2 N-Acetylglutamine HMDB0006029 KSMRODHGGIIXDV-YFKPBYRVSA-N C7 H12 N2 O4 188.07963 1.421 No matches found No matches found No MS2 N-Acetyl-L-alanine HMDB0000766 KTHDTJVBEPMMGL-VKHMYHEASA-N C5 H9 N O3 131.05818 2.068 61.7 No matches found Single match found DDA for preferred ion N-Acetyl-L-phenylalanine HMDB0000512 C03519 CBQJSKKFNMDLON-JTQLQIEISA-N C11 H13 N O3 207.08945 9.443 94.2 Single match found Single match found DDA for preferred ion N-Acetyl-L-tyrosine HMDB0000866 C01657 CAHKINHBCWCHCF-JTQLQIEISA-N C11 H13 N O4 223.08437 6.343 95.8 Single match found Single match found DDA for preferred ion N-Acetylserine HMDB0002931 JJIHLJJYMXLCOY-BYPYZUCNSA-N C5 H9 N O4 147.05306 0.886 No matches found No matches found DDA for preferred ion N-Acetyltaurine HMDB0240253 CXJAAWRLVGAKDV-UHFFFAOYSA-N C4 H9 N O4 S 167.02523 0.951 No matches found No matches found No MS2 N-gamma-Glutamylglutamine HMDB0029147 FCWNOQOVMGNKNG-WDSKDSINSA-N C10 H17 N3 O6 275.1115 0.93 No matches found No matches found No MS2 Nicotinic acid HMDB0001488 C00253 PVNIIMVLHYAWGP-UHFFFAOYSA-N C6 H5 N O2 123.03197 1.433 96.1 No matches found Multiple matches found DDA for preferred ion N-Isovalerylglycine HMDB0000678 DCICDMMXFIELDF-UHFFFAOYSA-N C7 H13 N O3 159.08944 6.235 84.6 No matches found Multiple matches found DDA for preferred ion N-Stearoyl tyrosine HMDB0062343 YKWCFTGLODSOSB-VWLOTQADSA-N C27 H45 N O4 447.33455 12.087 No matches found No matches found No MS2 Octadecanamide HMDB0034146 C13846 LYRFLYHAGKPMFH-UHFFFAOYSA-N C18 H37 N O 283.28725 11.772 No matches found No matches found No MS2 Octanoylglucuronide HMDB0010347 C03033 ASFORWUCPCKFPY-BYNIDDHOSA-N C14 H24 O8 320.14694 10.302 No matches found No matches found DDA for preferred ion Olanzapine HMDB0005012 C07322 KVWDHTXUZHCGIO-UHFFFAOYSA-N C17 H20 N4 S 312.14057 6.67 90.9 No matches found Single match found DDA for preferred ion Oleamide HMDB0002117 C19670 FATBGEAMYMYZAF-KTKRTIGZSA-N C18 H35 N O 264.24501 14.558 95.7 Single match found Single match found DDA for other ion Oleandolide C11990 PFDLUBNRHMFBGI-HRVFELILSA-N C20 H34 O7 386.23067 12.128 No matches found No matches found DDA for preferred ion Oleic acid HMDB0000207 C00712 ZQPPMHVWECSIRJ-KTKRTIGZSA-N C18 H34 O2 282.25598 12.294 No matches found No matches found DDA for preferred ion Oleoylethanolamide HMDB0002088 C20 H39 N O2 331.30834 11.802 71.8 No matches found Single match found DDA for preferred ion Ophthalmic acid HMDB0005765 JCMUOFQHZLPHQP-BQBZGAKWSA-N C11 H19 N3 O6 289.12715 1.59 No matches found No matches found No MS2 Oxidized glutathione HMDB0003337 C00127 YPZRWBKMTBYPTK-BJDJZHNGSA-N C20 H32 N6 O12 S2 612.15149 1.932 76.4 No matches found Single match found DDA for preferred ion Oxoadipic acid HMDB0000225 C00322 FGSBNBBHOZHUBO-UHFFFAOYSA-N C6 H8 O5 160.03711 1.741 No matches found No matches found No MS2 Oxoglutaric acid HMDB0000208 C00026 KPGXRSRHYNQIFN-UHFFFAOYSA-N C5 H6 O5 146.02148 1.526 No matches found No matches found No MS2 Oxybuprocaine HMDB0015029 CMHHMUWAYWTMGS-UHFFFAOYSA-N C17 H28 N2 O3 308.21004 11.974 No matches found No matches found No MS2 Palmitic acid HMDB0000220 C00249 IPCSVZSSVZVIGE-UHFFFAOYSA-N C16 H32 O2 273.26646 11.137 74.5 Single match found No matches found DDA for preferred ion Palmitic amide HMDB0012273 HSEMFIZWXHQJAE-UHFFFAOYSA-N C16 H33 N O 255.25594 11.374 No matches found No matches found No MS2 Palmitoleic acid HMDB0003229 C08362 SECPZKHBENQXJG-FPLPWBNLSA-N C16 H30 O2 254.22449 14.37 89.2 Single match found Multiple matches found DDA for preferred ion Palmitoylethanolamide HMDB0002100 C16512 HXYVTAGFYLMHSO-UHFFFAOYSA-N C18 H37 N O2 299.28217 11.258 77.1 No matches found Single match found DDA for preferred ion Paraldehyde HMDB0032456 C07834 SQYNKIJPMDEDEG-UHFFFAOYSA-N C6 H12 O3 132.07851 6.094 No matches found No matches found No MS2 Paucine HMDB0029876 C03002 KTZNZCYTXQYEHT-XQRVVYSFSA-N C23 H32 O10 468.19974 10.918 No matches found No matches found DDA for preferred ion PE(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) HMDB0009012 XYYHNDVKALDFHQ-OXHZBIAZSA-N C45 H78 N O8 P 791.55026 13.447 No matches found No matches found No MS2 Pentamidine HMDB0014876 C07420 XDRYMKDFEDOLFX-UHFFFAOYSA-N C19 H24 N4 O2 340.18881 10.967 No matches found No matches found DDA for other ion Phenylacetaldehyde HMDB0006236 C00601 DTUQWGWMVIHBKE-UHFFFAOYSA-N C8 H8 O 120.05739 9.215 77.8 No matches found Single match found DDA for preferred ion Phenylacetylglycine HMDB0000821 C05598 UTYVDVLMYQPLQB-UHFFFAOYSA-N C10 H11 N O3 193.0739 8.193 90.8 No matches found Multiple matches found DDA for preferred ion Phenylhydrazine C02304 HKOOXMFOFWEVGF-UHFFFAOYSA-N C6 H8 N2 108.0687 0.742 No matches found No matches found No MS2 Phosphoric acid HMDB0002142 C00009 NBIIXXVUZAFLBC-UHFFFAOYSA-N H3 O4 P 97.97679 0.962 No matches found No matches found DDA for preferred ion Picrocrocin HMDB0005796 WMHJCSAICLADIN-VKSCUUAMSA-N C16 H26 O7 330.16796 10.718 No matches found No matches found DDA for preferred ion Pimilprost D01188 SLDLSMFNGFIPNI-RXYUHBJGSA-N C23 H40 O5 396.28719 13.755 Single match found No matches found DDA for other ion Pipazethate HMDB0015686 DTVJXCOMJLLMAK-UHFFFAOYSA-N C21 H25 N3 O3 S 399.1614 9.616 No matches found No matches found DDA for preferred ion Pipecolic acid HMDB0000070 C00408 HXEACLLIILLPRG-UHFFFAOYSA-N C6 H11 N O2 129.079 1.425 63.4 No matches found Multiple matches found DDA for preferred ion Pivagabine D07342 SRPNQDXRVRCTNK-UHFFFAOYSA-N C9 H17 N O3 187.12083 10.242 No matches found No matches found DDA for preferred ion Platelet-activating factor HMDB0062195 HVAUUPRFYPCOCA-AREMUKBSSA-N C26 H54 N O7 P 523.36352 13.826 No matches found No matches found DDA for preferred ion Plazomicin YDYFVUFSPQPPV-PEXOCOHZSA-N C25 H48 N6 O10 592.34355 11.074 No matches found No matches found No MS2 Pregabalin HMDB0014375 AYXYPKUFHZROOJ-ZETCQYMHSA-N C8 H17 N O2 159.12583 0.935 No matches found No matches found No MS2 Probucol HMDB0015537 C07373 FYPMFJGVHOHGLL-UHFFFAOYSA-N C31 H48 O2 S2 516.30947 11.194 No matches found No matches found No MS2 Prohydrojasmon C18538 IPDFPNNPBMREIF-CHWSQXEVSA-N C15 H26 O3 254.18821 12.795 No matches found No matches found DDA for preferred ion Proline HMDB0000162 C00148 ONIBWKKTOPOVIA-BYPYZUCNSA-N C5 H9 N O2 115.06322 0.759 No matches found No matches found No MS2 Proline betaine HMDB0004827 C10172 CMUNUTVVOOHQPW-LURJTMIESA-N C7 H13 N O2 143.09454 7.161 No matches found No matches found No MS2 Promazine 5-sulfoxide HMDB0013938 KSHDHDWHIWBNHA-UHFFFAOYSA-N C17 H20 N2 O S 300.12927 10.604 No matches found No matches found No MS2 Promethazine sulfoxide OWTCLFIFAFHQIX-UHFFFAOYSA-N C17 H20 N2 O S 300.12929 9.406 93 No matches found Multiple matches found DDA for preferred ion Propionylcarnitine HMDB0000824 UFAHZIUFPNSHSL-MRVPVSSYSA-N C10 H19 N O4 217.13124 9.878 No matches found No matches found DDA for preferred ion Propofol HMDB0014956 OLBCVFGFOZPWHH-UHFFFAOYSA-N C12 H18 O 178.13559 10.761 No matches found No matches found No MS2 Prostaglandin G2 2-glyceryl Ester HMDB0062591 CSMKZOGJSGGURC-PKBBWAGBSA-N C23 H38 O8 442.25679 12.041 No matches found Single match found DDA for preferred ion Protodioscin HMDB0034062 C08907 LVTJOONKWUXEFR-UHFFFAOYSA-N C51 H84 O22 1048.54599 11.888 No matches found No matches found No MS2 PS(16:0/16:1(9Z)) HMDB0012355 SQYNOJCBJMSMAA-DPQCVDONSA-N C38 H72 N O10 P 733.49003 12.437 No matches found No matches found No MS2 Purine HMDB0001366 C15587 KDCGOANMDULRCW-UHFFFAOYSA-N C5 H4 N4 120.04219 0.965 62.6 No matches found Single match found DDA for preferred ion Putrescine HMDB0001414 C00134 KIDHWZJUCRJVML-UHFFFAOYSA-N C4 H12 N2 88.09993 0.73 No matches found No matches found No MS2 Pyrogallol C01108 WQGWDDDVZFFDIG-UHFFFAOYSA-N C6 H6 O3 126.03165 0.888 No matches found No matches found No MS2 Pyrogallol-2-O-sulphate HMDB0060018 XADBYTWTQXSBAF-UHFFFAOYSA-N C6 H6 O6 S 205.98848 4.399 No matches found No matches found DDA for preferred ion Quercitrin HMDB0033751 C01750 OXGUCUVFOIWWQJ-HQBVPOQASA-N C21 H20 O11 448.10124 9.959 No matches found No matches found No MS2 Quetiapine HMDB0005021 C07397 URKOMYMAXPYINW-UHFFFAOYSA-N C21 H25 N3 O2 S 383.16636 10.197 92 No matches found Single match found DDA for preferred ion Ribothymidine HMDB0000884 DWRXFEITVBNRMK-JXOAFFINSA-N C10 H14 N2 O6 258.08499 0.935 No matches found No matches found No MS2 Ribulose-5-phosphate C00199 FNZLKVNUWIIPSJ-UHNVWZDZSA-N C5 H11 O8 P 230.01873 0.931 No matches found No matches found No MS2 Risperidone HMDB0005020 C06861 RAPZEAPATHNIPO-UHFFFAOYSA-N C23 H27 F N4 O2 410.21288 9.574 No matches found No matches found DDA for preferred ion S-2-Propenyl propanethioate HMDB0037493 GKRISGLFPMFKSX-UHFFFAOYSA-N C6 H10 O S 130.04587 0.855 No matches found No matches found No MS2 Salbutamol HMDB0001937 C11770 NDAUXUAQIAJITI-UHFFFAOYSA-N C13 H21 N O3 239.15217 11.453 No matches found No matches found DDA for preferred ion Salicylic acid HMDB0001895 C00805 YGSDEFSMJLZEOE-UHFFFAOYSA-N C7 H6 O3 138.03164 10.164 70.8 No matches found Multiple matches found DDA for preferred ion Salicyluric acid HMDB0000840 C07588 ONJSZLXSECQROL-UHFFFAOYSA-N C9 H9 N O4 195.05305 5.346 89.1 No matches found Single match found DDA for preferred ion S-Allylcysteine HMDB0034323 ZFAHNWWNDFHPOH-UHFFFAOYSA-N C6 H11 N O2 S 161.05088 2.71 No matches found No matches found No MS2 Secobarbital HMDB0014562 KQPKPCNLIDLUMF-UHFFFAOYSA-N C12 H18 N2 O3 238.13105 11.747 No matches found No matches found No MS2 Secoisolariciresinol HMDB0013692 C18167 PUETUDUXMCLALY-HOTGVXAUSA-N C20 H26 O6 362.17265 11.699 No matches found No matches found No MS2 Sorbitan laurate HMDB0029885 LWZFANDGMFTDAV-UHFFFAOYSA-N C18 H34 O6 346.23557 10.905 No matches found No matches found DDA for preferred ion Soyasaponin I HMDB0034649 C08983 PTDAHAWQAGSZDD-IOVCITQVSA-N C48 H78 O18 942.51476 11.1 No matches found No matches found No MS2 Spermidine HMDB0001257 C00315 ATHGHQPFGPMSJY-UHFFFAOYSA-N C7 H19 N3 128.13124 0.729 75.1 No matches found Single match found DDA for other ion Sphinganine 1-phosphate HMDB0001383 C01120 YHEDRJPUIRMZMP-ZWKOTPCHSA-N C18 H40 N O5 P 381.26436 12.296 No matches found No matches found DDA for preferred ion Sphingosine 1-phosphate HMDB0000277 C06124 DUYSYHSSBDVJSM-KRWOKUGFSA-N C18 H38 N O5 P 379.2487 12.148 87.2 No matches found Single match found DDA for preferred ion Stearoylcarnitine HMDB0000848 FNPHNLNTJNMAEE-HSZRJFAPSA-N C25 H49 N O4 427.3658 12.568 No matches found No matches found DDA for preferred ion Succinic acid HMDB0000254 C00042 KDYFGRWQOYBRFD-UHFFFAOYSA-N C4 H6 O4 118.02653 1.939 91.6 No matches found Multiple matches found DDA for preferred ion Succinic anhydride HMDB0032523 C19524 RINCXYDBBGOEEQ-UHFFFAOYSA-N C4 H4 O3 100.016 1.863 No matches found No matches found No MS2 Sucrose HMDB0000258 C00089 CZMRCDWAGMRECN-UGDNZRGBSA-N C12 H22 O11 342.11599 0.908 No matches found No matches found No MS2 Sulfoglycolithocholate(2-) HMDB0062801 FHXBAFXQVZOILS-UHFFFAOYSA-N C26 H43 N O7 S 513.27641 10.797 No matches found No matches found DDA for preferred ion Suprofen HMDB0015008 C07320 MDKGKXOCJGEUJW-UHFFFAOYSA-N C14 H12 O3 S 260.05054 1.5 No matches found No matches found No MS2 Taurine HMDB0000251 C00245 XOAAWQZATWQOTB-UHFFFAOYSA-N C2 H7 N O3 S 125.01455 0.875 88.2 No matches found Single match found DDA for preferred ion Tentoxin C08441 SIIRBDOFKDACOK-LFXZBHHUSA-N C22 H30 N4 O4 414.22522 11.778 No matches found No matches found No MS2 Tetraacetylethylenediamine HMDB0040573 BGRWYDHXPHLNKA-UHFFFAOYSA-N C10 H16 N2 O4 228.11087 1.357 No matches found No matches found No MS2 Tetradecanedioic acid HMDB0000872 HQHCYKULIHKCEB-UHFFFAOYSA-N C14 H26 O4 258.18327 11.94 90.5 No matches found Single match found DDA for preferred ion Tetrahydrocortisol HMDB0000949 C05465 AODPIQQILQLWGS-OBRSLYEHSA-N C21 H34 O5 366.24064 10.816 No matches found No matches found DDA for preferred ion Theophylline HMDB0001889 C07130 ZFXYFBGIUFBOJW-UHFFFAOYSA-N C7 H8 N4 O2 180.06464 6.026 83.2 No matches found Multiple matches found DDA for preferred ion Thiomorpholine 3-carboxylate HMDB0059611 C03901 JOKIQGQOKXGHDV-UHFFFAOYSA-N C5 H9 N O2 S 147.03538 0.94 No matches found No matches found DDA for preferred ion Threonic acid HMDB0062620 C01620 JPIJQSOTBSSVTP-STHAYSLISA-N C4 H8 O5 136.03716 0.911 74.2 No matches found Single match found DDA for preferred ion Thymidine HMDB0000273 C00214 IQFYYKKMVGJFEH-XLPZGREQSA-N C10 H14 N2 O5 242.09045 4.624 78.8 No matches found Single match found DDA for preferred ion Thymine HMDB0000262 C00178 RWQNBRDOKXIBIV-UHFFFAOYSA-N C5 H6 N2 O2 126.04301 4.464 No matches found No matches found No MS2 Tiglylcarnitine HMDB0002366 WURBQCVBQNMUQT-OLKPEBQYSA-N C12 H21 N O4 243.14715 9.426 No matches found No matches found DDA for preferred ion Toloxatone D02559 MXUNKHLAEDCYJL-UHFFFAOYSA-N C11 H13 N O3 207.08946 9.75 No matches found No matches found DDA for preferred ion Tranexamic Acid HMDB0014447 C12535 GYDJEQRTZSCIOI-UHFFFAOYSA-N C8 H15 N O2 157.11023 1.423 No matches found No matches found No MS2 trans-2-Dodecenoylcarnitine HMDB0013326 JEOZLTJHDSKQIT-CLVCIHKQSA-N C19 H35 N O4 341.25609 11.151 No matches found No matches found No MS2 trans-Hexadec-2-enoyl carnitine HMDB0006317 SOYNLLDADLOGAM-ISLYRVAYSA-N C23 H43 N O4 397.31899 11.955 No matches found No matches found DDA for preferred ion trans-Piceid HMDB0030564 C10275 HSTZMXCBWJGKHG-CUYWLFDKSA-N C20 H22 O8 390.13173 10.418 No matches found No matches found No MS2 Traumatic acid HMDB0000933 C16308 MAZWDMBCPDUFDJ-VQHVLOKHSA-N C12 H20 O4 228.13619 11.012 No matches found No matches found DDA for preferred ion Traumatin HMDB0037326 C16309 INMKWUNQKOWGEZ-VQHVLOKHSA-N C12 H20 O3 212.14108 11.128 No matches found No matches found No MS2 Tridecanedioic acid HMDB0002327 DXNCZXXFRKPEPY-UHFFFAOYSA-N C13 H24 O4 244.16738 11.617 No matches found No matches found DDA for preferred ion Trifluoroacetic acid HMDB0014118 DTQVDTLACAAQTR-UHFFFAOYSA-N C2 H F3 O2 113.99282 0.798 No matches found No matches found DDA for preferred ion Trimethadione HMDB0014491 IRYJRGCIQBGHIV-UHFFFAOYSA-N C6 H9 N O3 143.05823 0.897 No matches found No matches found No MS2 Troleandomycin HMDB0015448 C12753 LQCLVBQBTUVCEQ-QTFUVMRISA-N C41 H67 N O15 813.44972 12.157 No matches found No matches found No MS2 Tylvalosin D10032 KCJJINQANFZSAM-HZDSEHBESA-N C53 H87 N O19 1041.59116 11.603 No matches found No matches found No MS2 Uracil HMDB0000300 C00106 ISAKRJDGNUQOIC-UHFFFAOYSA-N C4 H4 N2 O2 112.02697 0.949 No matches found No matches found DDA for preferred ion Uric acid HMDB0000289 C00366 LEHOTFFKMJEONL-UHFFFAOYSA-N C5 H4 N4 O3 168.02824 1.445 92.1 No matches found Single match found DDA for preferred ion Valeroidine APLLVFVOTXZBFO-RUJICJSRSA-N C13 H23 N O3 241.1678 11.637 No matches found No matches found No MS2 Valine HMDB0000883 C00183 KZSNJWFQEVHDMF-BYPYZUCNSA-N C5 H11 N O2 117.07885 1.379 96.2 No matches found Multiple matches found DDA for preferred ion Vanillin HMDB0012308 C00755 MWOOGOJBHIARFG-UHFFFAOYSA-N C8 H8 O3 152.04728 8.949 No matches found No matches found No MS2 Vigabatrin HMDB0015212 C07500 PJDFLNIOAUIZSL-UHFFFAOYSA-N C6 H11 N O2 129.07892 0.757 No matches found No matches found DDA for preferred ion Westiellamide C15739 MIDTUAMKJJDHAR-YAWPOEEYSA-N C27 H42 N6 O6 546.31582 11.078 No matches found No matches found No MS2 Xanthine HMDB0000292 C00385 LRFVTYWOQMYALW-UHFFFAOYSA-N C5 H4 N4 O2 152.03329 1.757 86.6 No matches found Single match found DDA for preferred ion Zeranol HMDB0032702 C14752 DWTTZBARDOXEAM-UHFFFAOYSA-N C18 H26 O5 322.17783 11.352 No matches found No matches found No MS2 METABOLITES_END #END