#METABOLOMICS WORKBENCH BaiRui_20210410_071937_mwtab.txt DATATRACK_ID:2570 STUDY_ID:ST001784 ANALYSIS_ID:AN002895 PROJECT_ID:000000 VERSION 1 CREATED_ON May 11, 2021, 4:13 pm #PROJECT 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:FIRST_NAME rui PR:ADDRESS Hebei Province, Shijiazhuang 050018, P.R. China PR:EMAIL 15822925144@163.com PR:PHONE 18522889554 PR:PROJECT_TITLE Examination of Candidate Differential Metabolites for Lethal Chlorpromazine PR:PROJECT_TITLE Poisoning Using a LC-MS-based Metabolomics Approach in Mice (part VI) PR:LAST_NAME Bai #STUDY ST:STUDY_TITLE Validation of the classifying model by OLA and CLO therapy cases ST:STUDY_SUMMARY Examining the Identified Differential Metabolites (acetyl-L-carnitine, ST:STUDY_SUMMARY propionyl-L-carnitine and succinic acid) in Other Antipsychotics. 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:STUDY_TYPE original study 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 - L1 label:CLO or OLA therapy RAW_FILE_NAME=L1 SUBJECT_SAMPLE_FACTORS - L2 label:CLO or OLA therapy RAW_FILE_NAME=L2 SUBJECT_SAMPLE_FACTORS - L3 label:CLO or OLA therapy RAW_FILE_NAME=L3 SUBJECT_SAMPLE_FACTORS - L4 label:CLO or OLA therapy RAW_FILE_NAME=L4 SUBJECT_SAMPLE_FACTORS - L5 label:CLO or OLA therapy RAW_FILE_NAME=L5 SUBJECT_SAMPLE_FACTORS - L6 label:CLO or OLA therapy RAW_FILE_NAME=L6 SUBJECT_SAMPLE_FACTORS - L7 label:CLO or OLA therapy RAW_FILE_NAME=L7 SUBJECT_SAMPLE_FACTORS - L8 label:CLO or OLA therapy RAW_FILE_NAME=L8 SUBJECT_SAMPLE_FACTORS - L9 label:CLO or OLA therapy RAW_FILE_NAME=L9 SUBJECT_SAMPLE_FACTORS - L10 label:CLO or OLA therapy RAW_FILE_NAME=L10 SUBJECT_SAMPLE_FACTORS - O1 label:CLO or OLA therapy RAW_FILE_NAME=O1 SUBJECT_SAMPLE_FACTORS - O2 label:CLO or OLA therapy RAW_FILE_NAME=O2 SUBJECT_SAMPLE_FACTORS - O3 label:CLO or OLA therapy RAW_FILE_NAME=O3 SUBJECT_SAMPLE_FACTORS - O4 label:CLO or OLA therapy RAW_FILE_NAME=O4 SUBJECT_SAMPLE_FACTORS - O5 label:CLO or OLA therapy RAW_FILE_NAME=O5 SUBJECT_SAMPLE_FACTORS - O6 label:CLO or OLA therapy RAW_FILE_NAME=O6 SUBJECT_SAMPLE_FACTORS - O7 label:CLO or OLA therapy RAW_FILE_NAME=O7 SUBJECT_SAMPLE_FACTORS - O8 label:CLO or OLA therapy RAW_FILE_NAME=O8 SUBJECT_SAMPLE_FACTORS - O9 label:CLO or OLA therapy RAW_FILE_NAME=O9 SUBJECT_SAMPLE_FACTORS - O10 label:CLO or OLA therapy RAW_FILE_NAME=O10 SUBJECT_SAMPLE_FACTORS - T1 label:Control RAW_FILE_NAME=T1 SUBJECT_SAMPLE_FACTORS - T2 label:Control RAW_FILE_NAME=T2 SUBJECT_SAMPLE_FACTORS - T3 label:Control RAW_FILE_NAME=T3 SUBJECT_SAMPLE_FACTORS - T4 label:Control RAW_FILE_NAME=T4 SUBJECT_SAMPLE_FACTORS - T5 label:Control RAW_FILE_NAME=T5 SUBJECT_SAMPLE_FACTORS - T6 label:Control RAW_FILE_NAME=T6 SUBJECT_SAMPLE_FACTORS - T7 label:Control RAW_FILE_NAME=T7 SUBJECT_SAMPLE_FACTORS - T8 label:Control RAW_FILE_NAME=T8 SUBJECT_SAMPLE_FACTORS - T9 label:Control RAW_FILE_NAME=T9 SUBJECT_SAMPLE_FACTORS - T10 label:Control RAW_FILE_NAME=T10 SUBJECT_SAMPLE_FACTORS - T11 label:Control RAW_FILE_NAME=T11 SUBJECT_SAMPLE_FACTORS - T12 label:Control RAW_FILE_NAME=T12 SUBJECT_SAMPLE_FACTORS - T13 label:Control RAW_FILE_NAME=T13 SUBJECT_SAMPLE_FACTORS - T14 label:Control RAW_FILE_NAME=T14 SUBJECT_SAMPLE_FACTORS - T15 label:Control RAW_FILE_NAME=T15 SUBJECT_SAMPLE_FACTORS - T16 label:Control RAW_FILE_NAME=T16 SUBJECT_SAMPLE_FACTORS - T17 label:Control RAW_FILE_NAME=T17 SUBJECT_SAMPLE_FACTORS - T18 label:Control RAW_FILE_NAME=T18 SUBJECT_SAMPLE_FACTORS - T19 label:Control RAW_FILE_NAME=T19 SUBJECT_SAMPLE_FACTORS - T20 label:Control RAW_FILE_NAME=T20 #COLLECTION CO:COLLECTION_SUMMARY plasma were seperated CO:COLLECTION_PROTOCOL_FILENAME process protocol.pdf CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY patients treated by Olanzapine or clozapine TR:TREATMENT_PROTOCOL_FILENAME process protocol.pdf TR:TREATMENT drug TR:TREATMENT_ROUTE oral TR:TREATMENT_COMPOUND Olanzapine, clozapine #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 100 ul plasma was added to tubes with ice-cold methanol (Vsample: Vextraction = SP:SAMPLEPREP_SUMMARY 1:3). Each sample was then vortexed for 30 s, sonicated for 10 min in an SP:SAMPLEPREP_SUMMARY ice-water bath, and incubated for 20 min at −20°C to allow protein SP:SAMPLEPREP_SUMMARY precipitation. The mixtures were then centrifuged at 12,000 g for 10 min at SP:SAMPLEPREP_SUMMARY 4°C.After nitrogen BLOWING TREATEMENT, re-dissolved by mili-Q H2O. 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 L1 L2 L3 L4 L5 L6 L7 L8 L9 L10 O1 O2 O3 O4 O5 O6 O7 O8 O9 O10 T1 T2 T3 T4 T5 T6 T7 T8 T9 T10 T11 T12 T13 T14 T15 T16 T17 T18 T19 T20 Factors label:CLO or OLA therapy label:CLO or OLA therapy label:CLO or OLA therapy label:CLO or OLA therapy label:CLO or OLA therapy label:CLO or OLA therapy label:CLO or OLA therapy label:CLO or OLA therapy label:CLO or OLA therapy label:CLO or OLA therapy label:CLO or OLA therapy label:CLO or OLA therapy label:CLO or OLA therapy label:CLO or OLA therapy label:CLO or OLA therapy label:CLO or OLA therapy label:CLO or OLA therapy label:CLO or OLA therapy label:CLO or OLA therapy label:CLO or OLA therapy label:Control label:Control label:Control label:Control label:Control label:Control label:Control label:Control label:Control label:Control label:Control label:Control label:Control label:Control label:Control label:Control label:Control label:Control label:Control label:Control Phenotype CLO or OLA therapy CLO or OLA therapy CLO or OLA therapy CLO or OLA therapy CLO or OLA therapy CLO or OLA therapy CLO or OLA therapy CLO or OLA therapy CLO or OLA therapy CLO or OLA therapy CLO or OLA therapy CLO or OLA therapy CLO or OLA therapy CLO or OLA therapy CLO or OLA therapy CLO or OLA therapy CLO or OLA therapy CLO or OLA therapy CLO or OLA therapy CLO or OLA therapy Control Control Control Control Control Control Control Control Control Control Control Control Control Control Control Control Control Control Control Control L-Acetylcarnitine 44666.49056 143875338.2 182330831.2 1306574.561 15352116.18 67079.68602 389122632.1 5235450.335 42833.25378 1379078.123 4518804.331 2334693.722 184282088.6 2791172.412 6901047.103 1423846.929 2085389.281 3437562.419 61521812.43 306723550.6 289082227.8 457748555 15132480.53 9537469.065 545648652.6 15042811.41 10697989.62 6539342.214 8640110.719 4424027.955 18046295.73 3652896.183 2711434.328 419834180.5 6532065.025 12319945.07 72045147.94 73479991.45 303350676.7 8136701.812 Propionylcarnitine 54325.13934 27768848.82 18122282.66 203736.479 3577702.901 54330.20643 40496844.49 1002823.447 53182.04935 88629.00661 982024.7748 274829.3715 24214999.54 502287.4934 460704.8287 222881.7962 353143.2628 476046.509 7520663.134 63640566.22 23236515.02 14859329.05 558787.4915 310382.7394 25117723.53 771869.1094 950210.87 189823.2422 128500.5742 240907.4022 451633.8771 296014.9771 228967.4409 30389664.91 480198.9059 375341.4248 4657760.736 2538710.196 6902320.641 290705.2809 Succinic acid 427811.4717 1741978.476 1679083.243 540280.0336 266315.276 465075.1366 2505560.184 476468.3848 436662.9242 471019.7709 602014.5475 224774.6413 3491443.115 590959.8971 138123.8716 493077.7723 542831.6615 98037.79788 869547.6648 3707733.775 7030725.787 4025649.718 745752.2889 692205.7751 5646589.683 479678.6799 799905.2739 726828.9358 724557.352 648515.9208 672732.2227 905026.1322 554640.6848 4538148.348 675470.1437 596849.7095 52118788.52 37751696.43 3811236.608 587643.0043 Nabilone 101884.3246 38971170.97 11937092.45 117525.2075 309648.3884 118986.5703 4813248.356 456460.4022 112982.9028 114444.5724 119041.4796 198537.8184 18115212.95 482270.4279 118656.7275 111002.5439 105775.0876 553679.0936 1399326.266 726574.1771 2009627.959 16071231.9 160658.5265 866154.4491 444572.2999 135981.7357 135934.6175 130789.4125 127574.9995 127992.1009 124713.549 113605.2705 127209.9234 652767.3433 345922.1441 135589.4069 221920.0917 142958.4773 900503.6179 130662.0642 12,13-DiHODE 270497.3824 1839009.798 5378561.909 192294.1559 558998.49 284553.3991 2124543.41 332235.2314 320862.2625 123884.6201 241210.866 221991.0508 2212521.205 254041.5853 349386.6817 357457.0752 262362.6836 278997.0026 729766.956 2378744.88 3625035.184 4731477.541 419473.2485 410273.6956 2631673.254 428421.766 258830.4773 286904.9714 320535.888 492303.9334 372079.6805 251743.4543 315956.0817 6964622.985 327085.4475 364691.3689 301195.6619 418686.3107 4881894.498 225123.0656 9(S)-HPODE 68403.95616 4736002.513 8978380.723 312755.7452 650824.3139 436796.633 5888484.397 489032.4319 63340.83847 160046.7048 312957.6265 228285.3616 11633420.29 117953.2434 579795.5957 72537.16063 217402.2856 98582.59822 1952811.67 6417743.269 8741169.49 6145467.696 412674.2603 160475.4503 20772429.56 294863.6874 272911.5324 64384.85989 94485.11065 311552.0193 456150.5524 120485.3921 276717.4943 11667390.06 380849.8994 516738.2982 747152.8215 250175.5881 6236105.494 381809.9763 (Hydroxyethyl)methacrylate 2966442.477 160598594.1 35983657.27 1572382.774 3383895.147 122301.1583 55765686.67 4984883.815 2498279.189 596522.0038 3604635.031 3385168.701 6953653.872 3649262.308 7037366.016 444487.9422 160295.1748 2098124.164 24156024.41 5521152.938 6639677.728 9003388.887 1649049.969 373016.4894 6202229.158 3991731.006 3762329.193 3988059.32 1026896.734 4364632.697 5612053.935 531903.9528 3400194.471 7516966.542 1102072.504 3264114.061 617969.9385 3298544.679 49041305.74 2789636.339 11-HDA 87583.92936 3888472.346 4295634.373 161449.2746 258276.376 74121.28016 7087787.356 95749.9872 18522.86187 74356.99618 94978.02857 83709.82162 5276127.043 67673.94681 184557.135 93312.62417 25371.59653 93014.3144 1159409.766 6730509.186 12397180.04 4876968.231 274836.2158 261231.4939 40956283.64 102121.1393 144347.1992 98567.32505 70286.54758 144001.1622 327962.4841 56773.38938 404328.5959 21890107.65 272714.3211 328313.4475 397697.3043 131880.1335 24586192.46 188894.8585 (E)-10-Oxo-8-decenoic acid 24167.60156 422381.1188 299305.8348 21828.24605 39590.42966 17006.13321 853643.873 41774.86799 27529.3275 42135.93955 42785.60702 50818.14187 768318.2245 16429.64458 47269.42302 34247.42827 24712.86171 52036.17801 310781.509 1689994.297 2110616.662 410195.4001 67103.41816 100648.0888 7849660.098 18837.13256 22234.2059 21020.33696 15223.72816 42635.17121 112284.1563 18866.35222 22570.74409 4642570.072 40966.08613 34382.93768 44112.33438 48147.57498 740704.1531 58886.99027 12-Hydroxystearic acid 2658422.304 12910213.94 21705880.82 2460098.116 3720515.535 2981451.286 11864914.3 2787777.274 2464671.85 2515358.335 2953839.844 3318611.614 14842995.77 2873567.614 3020497.056 2527318.613 2376483.79 2911579.923 5284835.447 19847469.4 24080706.16 16788008.71 4384289.858 5230437.886 16525062.32 4071096.188 3641235.557 3362178.751 3593270.1 3838251.741 3933152.546 4247022.885 4357026.737 24893933.37 3604149.094 3663714.807 3761019.215 4127610.313 20468030.5 3043161.676 12-Hydroxydodecanoic acid 163928.587 157073.282 253015.3829 306554.7361 145194.4207 212435.1379 691117.0852 439032.3924 117631.0974 197474.2011 172007.1754 164842.126 348706.2954 147493.453 80161.51286 155580.9556 101524.6764 163366.069 253755.346 580233.9398 261909.7265 944089.1398 186910.5769 232250.0215 2383515.013 202832.1105 190464.1956 196678.9585 285569.5521 97747.41617 177499.9605 123383.2181 139380.3854 1366204.213 208197.1934 108098.7531 261887.3304 121002.675 1367752.74 195218.7567 16-Hydroxy hexadecanoic acid 288612.1449 10746013.93 11298724.56 615697.4048 703843.3848 722847.6358 8112503.192 814074.6412 287608.714 495636.1368 534229.1296 289442.8256 5944753.046 440377.318 646187.2794 644734.5896 478723.3568 444158.1631 1648227.136 13248738.83 11624950.88 9574768.752 348574.5727 943318.5314 11428613.99 544418.9213 559642.064 722382.2002 569625.6486 698050.4078 457451.1145 736087.4885 786298.7757 15941607.23 492995.64 402525.0882 803139.6807 588805.9154 10906008.54 441563.3055 LysoPE(20:4(5Z,8Z,11Z,14Z)/0:0) 1751241.827 31298253.71 12462076.51 437373.5864 1006691.33 657180.3827 15051323.01 1005664.329 509376.4332 390978.6979 826703.5244 1006329.709 17475939.44 675103.4055 1634521.735 577209.9497 342161.9178 420476.8655 11522256.42 16575353.02 9474900.107 10941917.81 770891.7761 883729.8403 29059402.7 751877.5244 665720.8709 457299.8401 991453.3865 805653.9417 449605.1781 218036.7541 110252.7727 7292745.988 884868.6643 771449.8298 382484.3252 499551.0899 18735186.77 282950.0103 LysoPE(18:2(9Z,12Z)/0:0) 3320827.213 62211875.27 30230785.61 839010.6303 1025128.879 553627.2471 28423880.11 2481424.637 3116220.223 364693.6702 1839363.483 980514.7999 21093792.37 655658.6461 3649856.997 575717.2029 381528.2542 901782.3071 14959918.87 19032199.12 31958557.48 19324478.99 2353387.691 1759384.409 79418691.78 2247728.998 1027325.621 1090466.712 1276720.493 1955587.796 1397985.03 838869.6982 379911.7998 17221535.81 1847491.337 1254656.73 814656.8867 777887.6195 35679315.35 890103.1963 2,4,6-Octatriyn-1-ol 1142135.991 38183417.71 35004022.09 1177841.746 5480275.265 577920.1985 61016714.7 2225205.65 1017515.746 517279.2173 1257747.282 1005207.513 55458989.69 909159.5453 2074292.786 752346.8653 876376.778 1477226.731 16374783.17 75079718.37 71464296.57 57543026.36 2938571.193 2633881.736 77119398.74 2673070.821 1831706.352 1749218.79 1019604.812 1383679.421 3796731.529 1013025.253 685685.1545 59461094.18 1740131.901 1734025.116 7682571.378 8829711.919 38976575.84 1515555.745 2,5-Furandicarboxylic acid 288774.8209 1836684.362 1360233.365 285192.9447 318802.366 271686.437 1873825.904 265280.3311 284889.8 278510.408 296921.9405 279567.2892 1271510.849 273158.8427 271178.3454 270601.9567 301032.7636 278484.1679 351761.3068 2832946.907 644631.6658 543317.1586 292874.4658 293875.3655 488023242.3 289893.6946 297387.8008 11884609.09 10527847.51 298805.1014 296342.5025 302696.8833 290843.3726 2511701.134 295508.6642 280035.3505 373306.9224 400045.5402 533712586 282159.0259 2-Aminoacetophenone 990198.3378 32938868.76 29274393.39 933969.6103 4814658.115 510144.8813 52467358.85 1856537.91 916179.8832 450970.9275 1183096.514 847472.0125 46732825.45 685150.9799 1671997.909 673357.7672 749772.9535 1145432.138 13835596.74 64361588.55 61662317.65 48553932.36 2490926.284 2199457.151 65678910.63 2236313.942 1485356 1449324.056 788666.0406 1143674.399 3194516.689 804118.3318 578450.7786 50500823.34 1355567.231 1402023.177 6636661.581 7738635.641 33246160.16 1152789.013 2-Furoic acid 190718.7417 19322577.67 18326424.83 43774.24868 157650.2214 44141.88618 25577350.91 136973.6646 116073.312 154372.2691 152126.1805 159003.7636 18083176.67 172815.5412 172140.8131 114772.8039 118288.8664 55051.38843 1342295.86 23327301.57 1812289.826 1367107.396 207400.6103 158405.7025 858017099.4 62187.60778 177125.296 33229352.77 26005627.76 159236.3505 190380.2975 173300.7876 156210.629 29385490.84 46184.20993 128337.1831 166761.5467 182777.2775 845620648.1 147673.7573 4-Acetoxy-2-hexyltetrahydrofuran 107701.0005 227216.1102 841386.209 32358.13785 51544.58127 25184.5184 714035.1854 84823.91841 92424.93724 126069.8775 80310.5854 86226.46414 224665.4622 89474.85027 113756.7207 79624.45996 117905.2109 85441.60508 272137.9515 1991076.057 427132.4366 1336669.817 77283.42819 114449.8747 5545638.143 34813.95989 67884.18635 116244.9886 181162.4559 123860.1299 93632.56656 26767.21807 92056.26489 5150917.494 77832.07714 145183.8619 119904.9844 166415.2732 3574510.952 134693.373 2-Hydroxycaproic acid 1860693.935 11510631.86 6983061.554 1865736.512 586987.666 1702859.72 12865498.09 509139.6968 1684781.373 1784084.823 2282766.822 2086231.434 18528608.18 2258254.842 527492.8719 582216.334 529325.7925 71884.83158 1640247.503 9423867.539 9903791.88 26135597.47 969614.7679 3199755.024 28720701.17 1528641.059 1106011.859 594319.5498 2585061.44 313030.0304 889141.6748 407848.5261 2390841.974 9069697.912 2435036.097 732838.872 468858.4806 1030940.509 15289847.09 588032.2296 2-Hydroxyvaleric acid 349902.4855 51392441.95 21395427.76 510141.6074 1151185.435 663713.1089 44627411.77 2622062.093 305133.208 350927.3897 651274.8861 632970.319 69507303.74 425284.8801 2413697.128 608624.5807 1186612.711 734666.4963 7240235.906 56303157.45 37088405.78 231696557 2940626.873 1168860.412 57350070.93 4666715.293 2427886.284 1017627.505 545425.2075 1012603.5 1813052.203 776373.1847 369497.57 27723610.86 1043213.043 1825763.263 456309.2034 2174758.051 72544412.01 746835.6918 3, 5-Tetradecadiencarnitine 72397.00494 694812.7121 2474695.619 68543.66107 68454.064 59353.39004 3782050.967 59651.53505 62519.31739 59056.57752 65977.38525 61419.8631 358503.9459 60324.29287 68709.87541 66575.97339 59230.18952 63541.6617 551302.3274 1524888.004 1015068.658 3014434.971 64333.96564 300884.0253 15780809.92 67602.46786 173493.585 66697.03719 593027.234 71684.72277 72147.87337 72913.31372 68752.93152 6882027.079 180673.5356 345209.3237 90170.59238 290642.6029 3779147.243 213611.7584 3-hydroxy-3-(2,3,4-trimethoxyphenyl)propanoic acid 12236.34749 324482.0001 1300423.268 12796.7158 38816.98761 15465.61948 188367.2536 12684.33379 11836.46954 11786.68784 179055.4527 13163.90203 776844.6632 12347.00054 100310.1748 12235.00445 12370.5119 17764.29396 59744.99536 197414.6913 16177389.85 955326.8545 768832.1421 44604.34875 3958420.494 730367.8632 68686.01793 309708.0299 44367.32718 109653.5781 119610.5438 29048.94695 15844.59632 1846714.262 186036.8307 54819.42906 41509.39552 216040.1617 3272170.988 58269.27143 3-Hydroxybutyric acid 503941.5385 564346.4773 3073911.664 549311.7041 134394.0536 252590.3945 1480351.837 119068.0909 407154.9023 438073.5837 733559.6158 667798.6211 1407762.88 610017.048 216884.9595 618039.7276 72131.46625 557313.1988 796508.3707 1454214.665 2273903.069 6700817.224 217000.0928 1176937.883 16754433.88 1392357.984 179646.1066 871396.0649 186980.4398 925347.1141 614960.0084 85916.0753 658411.1076 14520910.3 124046.0084 218122.3097 938077.8565 1038591.217 29927441.17 702904.1497 Indoxyl sulfate 92126.71849 11402846.74 32195968.38 176288.339 7444290.41 189219.4845 16822339.02 663386.6565 90756.0167 90605.72633 91559.95327 925030.7595 16050178.66 664881.7653 959988.5583 184298.7049 478624.6023 1133481.046 8194846.424 56035721.15 10339298.37 47547580.77 579432.6701 106726.7207 19266927.81 200396.4279 747141.8078 210437.2168 102610.9019 466895.4309 103337.93 98344.75748 299332.3613 49431138.84 318285.6648 97974.31585 909340.578 944741.6153 11285231.73 640106.8328 4-Methylsulfolene 206292.9745 55000809.53 70395417.02 1047262.717 6170430.322 906893.1259 123851003.6 3296311.298 126315.3204 1059705.818 2241062.669 1541618.041 83829406.32 841947.202 3283504.136 498485.2961 1130820.472 2563874.84 17353888.37 80320580.76 155327502.7 128497385.4 2905196.271 4102216.825 143284386.7 2712673.294 2996445.772 2502921.754 2355996.133 2435639.09 4038221.631 2180162.403 1150292.327 76628278.92 2842366.921 3100417.772 24779681.28 27839380.49 77311042.62 1911740.958 D-Phenyllactic acid 31664.31541 1823525.613 1834068.893 73041.55436 183156.9837 32959.98674 3119262.533 169819.7542 51575.37167 86075.90338 83928.74047 72491.70934 3122286.629 67766.95514 181722.3498 116941.92 112353.8355 57934.87054 493265.3015 3093493.521 4714027.398 5620802.867 131709.4132 117384.0321 5900492.012 188557.9927 159390.8499 142753.0611 76501.18799 169809.5327 108509.9111 73396.16458 138996.5016 3056256.529 53312.54974 97903.52254 139976.4911 139722.6085 2934591.869 88771.22918 4-Hydroxybutyric acid 655813.6645 7230168.495 9629192.218 682718.5652 407847.2287 713474.8561 12032909.09 585888.6009 544153.9709 625636.185 199756.0948 141471.0174 12726079.8 115614.9006 922728.3269 788374.4603 347445.1168 244496.9203 2146183.478 14128217.78 27998438.86 94565215.54 4765780.932 762802.8741 33060963.59 4237578.25 1244063.934 220647.1989 782955.8141 437048.5195 1218125.625 843975.0825 145561.2958 38731180.07 613318.8906 737927.3614 987926.083 460114.1516 36752258.75 1166009.012 4-Nitroaniline 353562.202 1138316.68 1888275.963 869617.8813 858880.2298 784244.7718 2016941.194 849936.8286 893564.4051 731823.2658 882127.343 830180.1268 1584929.008 917201.4589 697518.1229 619749.165 753330.2197 779622.446 1074310.274 1432687.211 19714355.52 1499147.273 971886.1986 1077561.221 5112168.287 800484.1041 7142002.057 1148883.433 1087296.259 794241.3072 864406.7314 938298.2626 265812.356 657463.8986 794012.6998 366419.1234 317563.1562 700871.2262 2899985.376 873514.9461 4-Hydroxybenzenesulfonic acid 93452.63124 29866624.47 43212970.82 361696.1128 45847814.06 410777.1825 28418438.05 703933.1645 91854.60996 1922090.719 257594.4686 475842.4171 30961627.73 898689.2899 1003431.24 745602.2182 117870.769 259433.7577 3250164.97 65573009.91 35090573.84 105926310.7 2873642.618 931746.7997 26329522.27 828191.7225 802418.7967 727321.3311 257335.2594 931409.0224 361097.4695 97197.22608 871136.9741 33663326.88 1206428.98 124233.2249 910930.6716 2041089.415 20418069.58 3124127.321 5-Amino-6-ribitylamino uracil 366697.5536 935009.3199 1183723.507 366568.9021 375323.6773 374710.9158 1177379.932 383904.5061 368281.7866 353059.9342 366116.5834 377063.348 1021837.719 378758.9088 373058.177 378183.3498 399636.4335 387725.8302 575624.0006 866142.458 448864.6914 426664.2402 389334.3068 402273.051 1540748.054 474408.0015 416155.8949 427714.1411 420198.0782 366630.7651 406013.8492 396218.6689 380520.296 1124335.251 400276.2248 380389.1753 402084.5335 462060.7135 276390743.7 378415.6818 5-Hydroxy-2-furoic acid 275364.7608 3407366.065 3858701.815 271949.2189 303997.8935 260398.6946 3972459.083 268277.0503 271660.1516 265577.0044 283133.5463 288744.5665 3597565.321 260473.9538 272384.2197 258035.8039 287053.4719 265551.9828 921541.4571 5334667.15 1976190.214 1623999.68 319728.3796 363067.2837 887243915.4 305944.6091 283577.773 22834287.55 20313794.45 284929.2574 282581.0161 297764.674 301567.32 6922172.988 281785.8994 267031.1319 355971.3796 381468.3154 962845555.8 273806.8066 2-Methyl-5-nitroaniline 105290.1725 4355587.745 2023784.754 257985.5894 225994.3169 66072.5509 4798771.952 150544.4983 85817.10011 93355.88624 103100.1303 90545.47186 4651869.951 197102.0012 229903.4853 97229.12143 288516.8891 297470.0889 2348943.163 7363983.755 11211349.97 1349584.819 353111.8991 235524.1557 2137885.328 122088.5264 382956.8742 234805.1304 231236.1288 241942.3409 367261.1382 254035.7577 251869.145 7708752.835 229258.4277 199123.8351 439612.7914 144449.0746 1943860.717 263083.8149 8-Hydroxyoctanoate 68397.15309 222707.0977 411318.7835 110195.8888 204609.4352 154128.2652 831699.0809 144474.6348 128608.8714 156638.3418 128340.031 138945.497 550092.5733 150235.4814 143407.1327 120434.2391 94866.58711 144136.2416 464769.1305 1397440.235 1156462.028 1005428.324 82536.04988 133407.0077 4126936.544 65780.20891 155860.5534 165327.3528 129602.0342 78643.88879 151716.5839 121243.2205 120416.7219 2561809.001 118746.0907 206416.3816 238794.8498 293546.5286 1419400.811 186351.5678 (9S,10S)-9,10-dihydroxyoctadecanoate 369645.4554 663892.9654 945395.1453 276751.1672 362405.4494 299600.1358 686795.8055 377830.4 407764.5564 296468.4383 309955.4369 291891.9833 602839.6441 477333.6681 302855.2207 324485.6277 402489.0365 333895.8379 522993.992 818259.4921 844355.8594 754660.2251 310701.3522 382338.3217 3638811.854 301324.9691 397276.7708 485858.1745 625266.8521 300338.8462 373101.9729 291419.2449 377092.1984 1227664.572 358602.8164 411085.3757 344064.2934 396552.9186 1201160.839 318873.3124 9,12-Hexadecadienoylcarnitine 315865.6068 313009.1046 356970.3906 347726.9932 285331.3162 390984.0024 312623.1597 365010.9693 422586.0392 391649.2451 360924.5208 302309.9703 314738.4721 295272.4226 388906.6671 365381.8877 366324.2387 336154.1382 376109.8967 309479.7971 345533.334 303979.9888 377811.8891 374299.5769 27579113.97 420198.185 436726.2604 318568.4505 394081.124 304400.0179 316718.4461 337138.8784 378106.6611 326275.9242 288855.907 348754.9371 378136.8582 399928.8414 844396.0794 313193.1036 9-Decenoylcarnitine 118996.2549 4262694.387 12060594.38 103673.3394 314620.33 103991.7431 16164987.21 105805.4709 98700.60509 107695.4306 109316.6316 114239.8773 4801192.659 110038.5088 233014.1779 107122.2118 262602.0706 96894.18552 2431508.413 18377433.75 10137143.86 9499749.963 649242.4192 1536552.224 111937441 415160.9419 570172.2487 422657.0531 811085.0939 129222.822 231697.9112 125171.3159 113208.6604 37681891.85 841294.4636 888330.8664 281149.4268 693574.0165 10786572.63 490090.5836 Acetaminophen glucuronide 195005.8235 223623.1983 233470.8609 200528.6235 199009.9205 189520.4501 238204.8601 198329.9855 199202.9223 191333.9098 192797.2642 190656.5273 237982.845 194030.7408 202263.2223 199942.1109 198334.7916 186551.7762 194541.521 221538.1617 215438.1808 214674.2554 210070.2068 195204.9303 227299.7945 208353.3374 204277.8456 211219.0367 206995.3671 220252.1455 236660.9694 199481.0811 206873.6025 266916.1592 211843.5082 205827.3199 207377.2854 29638508.44 362072.4349 196142.3576 1-Aminocyclopropanecarboxylic acid 860186.7867 5652531.749 5905775.975 594710.7379 1457762.208 334524.6209 6165969.072 1127846.07 962727.3628 1127218.392 807972.21 1393691.382 6069191.147 1206690.873 1129316.721 1158054.401 661656.3824 1210478.996 3361832.314 5166185.8 8493818.348 5106430.032 857012.786 1253535.791 4670796.192 1209258.548 1059989.673 1451195.959 693979.0093 707638.1853 786699.016 1198606.444 954425.6889 4629731.076 1186467.891 693074.1232 12410911.73 12554840.36 2185972.303 986507.9156 3-(7-Oxo-1-aza-4-oxabicyclo(3.2.0)hept-3-yl 20311.98479 82443.68431 99625.22215 19499.26282 22531.9443 19487.83164 98343.09271 21911.88514 18637.88443 19994.18558 20454.41037 20487.71782 93476.97926 19759.49488 21830.65936 20530.31387 20288.53916 18646.87136 37024.89575 85179.25277 102157.9861 44841.05111 22466.12894 21687.53068 29007.44041 23559.43686 20666.50021 21112.27384 21648.18147 20540.24362 20921.35978 20852.73422 20943.27282 92721.5781 18744.07368 20318.36679 66489.586 65385.59645 6119358.525 20166.75721 Octadecanamide 236543.6139 369554.5655 380248.6807 251661.1137 317679.9755 236137.6619 651139.6622 217509.2074 318627.8846 306227.2485 294853.1651 238882.8408 672525.0085 286203.2677 241142.9124 173116.9139 190246.4392 274304.9299 282768.8701 310956.5821 2374951.102 2282816.934 303537.1663 509503.8756 2402717.072 215041.108 302436.6614 338648.4805 257044.0672 391808.0237 274636.4366 391667.2066 427049.0675 3640042.764 368109.6951 300379.9467 329989.6303 386865.8017 801098.9993 234751.0614 5-Aminolevulinic acid 398319.6097 25264770.57 34685392.26 1366239.563 2393095.689 1596709.142 26292464.57 1681459.612 388976.6173 1660165.278 2213016.704 2617278.323 36426676.23 1764334.865 1917287.321 1934786.664 1583919.911 1749126.019 4816805.005 21488800.57 4260058.488 5331773.99 2523444.85 2764853.667 3353724.128 2421194.925 2146965.896 2541818.121 403235.2028 2396261.585 2177595.494 2335142.004 2184107.369 88817443.98 2096039.318 2550779.238 2201460.291 2226842.091 2782401.94 2200686.789 Arabinosylhypoxanthine 352367.1832 593200.9475 625451.9018 351214.9667 340429.7473 326090.8154 659366.2076 344425.9094 335922.7695 316785.933 341560.8306 328649.9619 596739.0689 315508.3756 337902.117 337723.0088 355160.1362 340447.6681 400519.8996 536130.8774 104404136.8 255435703.4 12963751.22 2222691.215 5493920.349 359131.0792 17591018.19 350730.6669 352920.1955 2460053.72 3000221.897 451760.1705 857941.6972 15980349.99 1000249.641 487270.1477 721706.3936 1823499.422 9937250.557 4076529.496 Aripiprazole 63301.11104 93926.12233 140260.9655 242486.2403 63490.93214 59852.06758 3690916.056 58200.55836 63891.54527 54082.54677 72452.60675 61474.18916 111578.2068 72925.95062 72641.55716 70644.6768 68356.48424 65173.99465 68996.80138 87018.90973 247247.4754 119559.115 75111.13212 76274.39698 100583.9455 74498.67797 79794.12796 76038.40574 75460.99219 78358.45577 75818.82971 70124.16092 72288.87957 113192.5603 70649.00809 75637.49668 72719.92811 78083.28333 121993.6504 66619.56819 Azatadine 89397.41759 99911.68916 120828.124 77885.88662 81130.55212 78125.09135 104182.6096 79487.67696 74150.05808 80907.53269 82125.48017 85824.12971 106316.1331 82667.79934 71283.02183 80476.89494 79467.97157 72792.96289 79608.8758 111946.5341 4212240.094 128814.505 90822.95944 100009.9864 141164.7394 85832.33939 1783902.734 89401.29725 102768.7269 97080.25343 88005.18649 94036.50902 85049.41523 141804.5429 86042.94482 96524.50438 88696.33799 91550.99166 146420.5167 87858.6732 Albendazole 99208.35116 10684373.11 11681930.83 93484.34491 234834.0092 268033.8929 16609131.62 98807.1223 57782.42859 61524.05533 48774.80656 65269.77756 2985674.851 50901.03655 121050.9742 55105.46311 56256.41345 63556.55077 2341803.223 5863550.697 11265475.42 10028271.24 71613.87985 555607.3212 8530583.858 144307.519 314428.2676 50771.85073 323424.7059 164559.2839 65086.24742 47980.24372 57554.66978 7612049.004 169723.7998 170694.9629 66168.70458 48177.91032 9420933.695 78507.61234 Benzoic acid 2156163.781 13849355.29 11925926.19 2209001.786 1709236.182 213987.0272 19380671.44 723779.8882 1981978.613 2166259.58 2652209.722 2308082.577 21892279.26 2586116.24 1001332.834 2458370.146 2607535.756 844959.8583 6471119.91 25227105.84 24657921.69 23370380.47 601017.5837 4194634.52 29175074.24 660951.8786 607345.9052 798639.7281 252373.2401 3668365.19 965207.4062 3395103.807 3114510.69 20014858.4 561247.2105 3265604.794 2092546.978 2111964.157 13533902.51 583852.2433 Berberine 17041.11904 20675.94503 7439941.807 16007.2676 17229.69806 14757.40955 20589.96856 15713.0348 15795.28946 15267.21722 16758.28638 16747.42344 7161399.664 15546.55425 16209.4125 16333.53232 15698.21296 15625.43517 16996.65953 23055.97804 28078.92328 28403.70885 19750.23527 18650.32822 23950.65376 18757.6444 18810.65422 17259.53579 17360.74123 18156.33994 17833.87372 17059.64828 17675.32365 35727.41314 16168.66557 17267.66206 17186.63522 17121.24397 24882.47521 17054.0988 Betaine 48527777.01 672556538 1072569502 196197628.9 316150037.7 150766492.8 1044106709 289032443.8 53058141.64 158357236.5 247609468.5 183552016.4 1307094296 170557380 245987838.1 113291685.7 189747842.1 231920691.6 578878522.6 654846799.2 739187282.1 602084840.2 206750584.6 241555750 376264629.1 211838998.6 271513818.6 206065379.2 171462872.5 187420596.6 207940670.4 165951973.7 161078372.1 775720318.4 197414631.8 268987310.5 152007150.6 198204340 557652594 188916824.9 Caffeine 283742.7657 310850.8708 342110.3402 315655.4479 443997.4797 329246.6592 296477.7435 338903.9818 331614.8977 99316.3751 552137.6577 355814.4081 206299.2377 411130.5664 401366.7168 414034.3128 324986.6355 353531.2161 155505.9641 421889.4308 56528959.9 48211023.71 527223.2316 542371.833 46070207.43 624101.4938 489192.3212 177139.4391 180221.0985 587058.0377 449253.3936 571251.639 854690.4153 202427248.1 490499.7548 376303.8128 146420.4515 11163040.52 546495.2301 259326.4798 Chenodeoxycholic acid 163672.3856 108525030.8 36635871.13 80622.90876 1049968.713 34344.53375 13692455.27 715837.4776 33439.56 32827.8545 125778.2989 277227.175 38086578.07 1283149.6 113933.1074 40497.68535 34454.34441 657203.938 3098902.764 1210776.039 4631939.589 17050450.24 137896.0207 1154195.751 2938209.42 44376.85906 204111.8688 106683.4847 155429.5796 33431.76235 50168.47265 97831.12984 136398.9855 7415332.369 522916.7296 32053.22739 122110.4003 94670.8364 2264147.605 585318.249 Cholic acid 74986.23514 48796558.16 18352887.89 36043.50824 463242.6208 30492.11754 5419073.297 486051.4942 29002.86959 32118.21178 106225.9702 237466.2427 31660627.31 585563.089 81146.11844 29557.13133 29259.75476 676650.0565 2468835.541 779141.9554 2930068.483 23760002.55 120596.5709 1261770.549 494658.1332 41396.04397 59316.84883 96949.14436 96260.58801 34850.81326 32801.05219 31195.79097 28222.87914 1399806.45 555413.3301 31262.07496 194388.5616 57734.44449 1209731.466 36104.64885 cis-4-Hydroxycyclohexylacetic acid 343890.4884 310551.989 589098.8202 387380.7209 375129.4175 421644.4527 1792837.73 391740.2968 399827.3195 379639.1412 390419.3559 74929.49448 292088.2563 409148.3987 408778.4995 434367.5518 392860.3331 385742.0435 495744.6694 979806.127 7614631.579 1535397.269 78117.87896 558997.542 21942796.22 459522.5089 509628.3657 523210.5693 478638.4812 569295.0413 528246.3045 549455.1316 401444.161 3080745.92 535876.38 577255.0397 370205.3154 70547.62637 1398427.358 466737.7605 cis-Aconitic acid 81767.49045 4988999.308 4726517.84 86928.13625 94771.56433 82513.59785 7960243.053 89825.02708 77775.34225 81545.67512 90393.3278 84664.27305 9700089.227 81385.4653 92317.24996 80674.84306 80211.01747 85987.42989 476157.3502 10725345.86 265875.3298 305048.6081 96407.78297 91324.47051 70429548.09 105624.5975 89606.53625 910680.5892 1074325.838 89245.67997 88885.98531 92658.53743 87724.65156 24749446.3 88718.37406 91356.55676 104359.4806 95069.48337 7958432.928 82195.14212 Citraconic acid 254582.6847 20683739.03 20401094.67 500523.3784 648168.3885 506495.1295 28395615.29 558580.2522 543095.4392 632238.363 628553.7258 712955.4742 19495441.37 575246.3837 269487.6263 626202.7332 627491.0864 460372.7541 1704482.122 24889511.09 2533713.054 1842795.916 694721.0718 703139.3919 939903990.3 620764.5777 722786.4451 35797287.69 28364922.45 697046.3223 608716.7235 748566.5729 649389.6107 31561629.07 604900.563 695975.4886 581087.644 703303.102 925696400.4 605854.4117 Citric acid 1173492.876 529622248.1 602934461.2 1162632.87 8222153.063 1110142.498 755146380.3 2592084.877 1163040.926 1136049.803 2087120.127 3155310.275 649912913.4 1116368.904 3759253.035 1192899.892 1511904.191 1151063.255 50334764.15 659803027.5 70430974.81 54104981.52 3053792.983 1203389.127 28200597050 5721034.666 1949709.323 993433228.6 762287465.2 1217849.084 1408246.269 1237310.834 1189601.608 873233639.6 1207652.029 2698919.88 2331890.485 2089818.674 28874251423 2250267.169 3-Carboxy-4-methyl-5-propyl-2-furanpropionic acid 12968.83315 1176150.693 4585965.423 13897.29557 84291.05809 114590.2723 436875.162 13984.65076 12468.18758 26908.9431 41734.07466 42741.07264 3123929.447 39960.73987 181395.7734 18204.94124 11841.59577 48182.2815 129244.799 2181873.563 38164210.75 9028158.965 4355658.898 326351.3864 7420802.26 2606450.922 331561.8612 688171.7763 116420.6264 279098.4243 292069.2975 42194.0701 100383.8574 12081751.23 496198.9899 40323.36987 260465.3211 692294.4676 5319191.214 218920.4897 Cotinine 55110.74699 130696.2109 196586.5985 56187.61012 59869.05997 55850.71717 6940713.027 59362.68932 55475.67881 55861.29054 54332.36343 87517.04669 146562.8671 54590.57526 160751.4998 54806.31687 57119.62166 57952.38679 75197.61297 143789.2084 43954024.77 71120507.11 58923.52487 58945.3768 30580704.6 59048.05633 1244919.954 201012.9498 204138.1259 687405.6543 72995.84037 925829.2528 56798.73179 944048.354 446120.7292 163353.7827 302331.5466 444451.0625 121091146 727621.0701 Creatine 657336.1554 58295635.44 76129735.77 1825262.603 17418773.32 4325349.168 51714968.63 22473535.69 611673.4236 2848738.584 4698962.713 10165673.55 70263492.51 1793662.28 27775003.74 1409316.411 11660602.58 12399951.94 29565923.27 93761495.64 153694358.2 86038772.93 43570421.66 11821635.68 52232683.08 50025443.83 16325490.36 21177272.21 5780748.282 16005636.9 15325432.41 50887625.76 4020600.966 70208662.86 7159243.875 10162044.63 930670736.9 559292554.9 34035554.23 13227598.31 Creatinine 728286.1754 214941088.9 146889846.3 12683309.98 70164620.65 10237378.01 208159627.4 26873913.51 841892.2135 8836975.422 15267360.51 20511193.47 177805148.3 12800372.39 43624699.24 6712485.9 9703637.502 14050347.82 80302600.99 219088072.8 194326807.4 262592385.4 36773730.46 33249880.18 116901242.5 33340866.87 36620532.37 17403701.58 16346598.13 18639132.76 35050776.16 12135865.7 9259060.335 168699259.4 22599402.4 18086699.59 25956264.32 24086337.27 198886425.7 23117591.81 Cyproheptadine 76989.74627 236813.3084 138371.1178 69673.15939 74075.657 95657.61148 150700.5676 74170.30488 63977.07749 73869.00218 75497.55962 71808.90035 153645.0753 69107.70102 377203.8463 114557.4675 207172.5928 417057.159 145267.484 191935.6362 12107831.47 154250.3845 319906.7876 307998.5059 471083.7989 173169.7564 7973935.668 117225.8077 881018.8845 76792.49997 95780.64207 74245.92492 73687.13593 780198.4576 84391.79048 77185.50094 75010.07932 79037.19254 165672.3915 72460.18626 D-Glutamine 1433149.434 436206042.8 383342271.3 42321920.9 130226604 25879705.89 482278842.8 87630135.14 1077943.83 38144358.73 50871306.03 66108514.22 546944397.3 33667049.44 84550250.38 20191384.35 36956119.54 56335010.54 284918447.4 534750523 523624883.1 350656402.3 59210105.71 91686033.53 334597827.1 101575732.4 76982781.91 50993656.99 32627726.37 59832726.27 61110282.56 54734556.07 25503154.87 432481219.6 54563695.12 69631920.32 553424917.4 477163276.2 254001754.3 49578160.82 D-Galactose 339434.9382 34983622.47 19691616.9 18399034.65 60056469.44 10529790.71 21766852.1 29671120.88 319245.2125 11035713.97 15340680.45 22248090.85 19275808.43 10615537.3 27693498.78 8909024.288 22377034.15 25200318.09 73715101.46 29476874.06 14443623.48 18954682.99 15158757.36 27634248.47 107096.1322 16483439.24 20104884.79 459108.6657 1948809.811 14428495.27 38414521.73 11863163.41 9276829.006 18978515.87 16070584.27 10041040.81 14385328.64 10664954.05 11001388.5 14895416.63 D-Malate 26138.7267 7070731.157 13637597.81 84831.33891 248312.1083 35960.53957 41858576.99 191346.4617 33313.79636 76361.39038 166523.2163 149477.9882 18765546.6 101592.1809 288802.9757 59442.32151 157741.8195 126682.1609 948252.6076 22438818.64 14596270.58 5254309.016 224146.8746 185751.0346 26465499.34 1043691.88 526428.1838 721855.3954 448558.0598 123929.6122 266221.1517 350863.116 67693.73935 18541405.43 283750.8543 207596.4452 16298304.1 8152187.99 15452379.58 159062.7686 D-Mannose 583264.9931 47299704.86 29968348.82 22704925.26 83998624.09 14093167.85 40367954.11 43116704.8 530751.3087 14866927.51 22697847.51 26234722.51 56006874.29 13726852.21 35641262.56 10534302.92 27854655.37 34052453.49 98682931.03 59091727.88 39104489.1 33451602.82 21668861.65 37353277.77 3455622.511 23167414.9 28014048.85 407164.4745 2800546.563 20634453.39 53565315.03 15211881.8 12398126.37 31586350.51 22231532.1 13918179.37 6463426.476 2953118.881 16497285.79 20543552.46 D-Proline 618330.2098 463740321.4 218509470.3 66365364.06 64335618.47 13128216.3 508165235.4 106761338.9 1404662.601 22776420.91 120885620.8 68183506.89 352169783.2 33229319.41 71886451.1 22940984.08 43515548.78 76966387.92 193078551.9 301004847.9 336282280.3 272564279 27443398.03 61947942.14 271673489.4 38489537.56 55034957.61 48457798.99 16076398.94 38864340.88 43475565.48 24733717.1 13254572.33 209319342.4 70143292.35 32382120.99 86412343.89 90738239.68 154170791.7 23316811.52 D-Tryptophan 179336.7992 355490372.1 270267737.5 6093651.581 20514413.58 4255944.732 389287214.3 10945431.47 171699.5244 3993783.148 5507504.775 7002198.488 319938749.9 5322113.15 14917643.52 4200710.38 7970970.482 8890685.277 52628738.09 295322848.7 491147163.3 402213538.8 23605341.74 13253626.35 288114849.3 16078312.13 12159825.38 11582727.07 5565649.149 8862494.462 12448298.27 5658426.126 4047006.494 246722845.4 9470785.38 6788086.36 14146810.84 17736189.91 248543974.4 7189373.891 Dambonitol 15034.72832 3595576.231 5592145.723 40364.69035 121008.1173 14224.5399 2918047.406 32226.6876 16750.85578 44797.90807 46730.75592 24544.46644 2514063.583 14625.20881 71706.58586 17959.11295 72384.7932 47936.77609 833698.2877 1633295.627 1867794.493 2533499.916 20660.64925 148769.4364 948553.8519 57466.02242 81561.90295 48647.9415 15722.82633 22879.42148 16703.18523 46649.56772 24700.65077 4307191.029 77253.39836 74773.78773 15950.33795 15892.45896 2464166.273 74955.40854 Decanoylcarnitine 48015.42423 4389454.406 11060194.58 113230.9947 238680.8047 55768.32545 15271606.7 59632.81024 50468.5741 46728.77162 55635.54925 54448.81091 1832485.658 54529.21493 110826.3809 55824.00894 305249.7523 57228.84919 1953417.775 5288506.441 3745006.579 14557198.01 353391.2098 1765236.596 144313830.5 394392.0384 903631.8883 420267.2338 1833176.972 121492.2446 92020.39936 54944.26071 57516.6117 16178901.89 1357713.636 1182021.378 376889.7488 1548078.247 12174521.99 521162.8396 3-Acetyl-4-hydroxy-6-methyl-2H-pyran-2-one 200566.4438 601665.4533 1588035.386 156731.7413 258431.934 176651.0193 15292370.86 211243.4531 342582.9457 394808.8634 135329.4242 318559.7301 2713335.137 449833.3852 501354.245 207160.2511 308585.0654 987818.5603 3940443.783 28120641.89 50225628.65 3250360.523 355473.5153 3508291.8 3218028.334 637198.4809 518998.343 383874.3053 342853.4056 346239.4307 307613.3889 321546.8535 1144430.038 3161853.851 1297399.368 512870.6291 438073.3147 305799.5479 6156885.383 352734.7089 Deoxycholic acid 70252.8469 82892718.2 37097436.05 203319.9151 2248683.092 121062.4573 6879546.994 852589.7136 69295.59903 71784.15453 128729.8871 613756.2358 16118848.84 1130270.822 462280.0485 68356.78514 69026.32824 1436697.226 4134062.14 8689629.302 2772660.961 13120530.34 123170.6577 78268.98315 4789900.683 92851.58952 77655.08871 68893.12271 72202.88907 69315.08265 67947.68575 71592.30343 67317.24568 12811701.65 545803.8547 65438.53831 242438.8393 180638.7738 93467.59009 70085.91366 Dichlorphenamide 56080468.16 12296723.57 13835030.94 26626675.85 63344091.33 60130493.61 12054098.02 1669098.834 62409966.09 55852602.08 51893448.11 66667376.17 11465644.16 53873987.21 23032571.63 40131817.74 26470323.52 24868643.2 9687799.496 14712272.89 15392509.25 16270943.92 59909877.52 60939171.44 12801881.16 41426791.87 21683054.06 39088173.32 36449600.33 45837502.36 22265658.21 36057732.21 73324594.74 14726083.18 47123495.71 23377632.36 44482048.53 24273807.55 16518633.98 49056203.09 Diethyl pyrocarbonate 309039.3416 8113985.301 3843144.691 3375941.369 12178112.73 2329515.147 4687536.767 6344735.439 286857.0238 2090813.388 3277169.951 4055124.592 5909770.188 2191808.171 5709452.861 1641499.171 4588559.682 5128728.092 13627089.69 6018715.095 2855277.573 4373773.935 3393768.528 5549993.674 415481.37 3315579.275 4299713.66 348390.4669 382645.0139 3244707.033 8586571.75 2500903.178 2072768.374 4750901.457 3466538.892 1889780.17 489739.3542 170476.2268 2525688.978 2942500.214 Dihydrothymine 219860.1812 22522978.32 19129455.98 1488647.316 9442282.287 1493915.108 26221233.41 3428465.519 113974.0894 554339.0264 2903300.127 3031726.738 35895496.27 4171960.006 4451355.774 664649.0065 523304.2676 2199026 10975334.78 16576897.54 18642831.66 18686132.36 1801821.343 9928077.133 9230894.789 1807861.171 8289517.303 699728.3405 2396135.27 2482916.681 4936013.233 2649562.704 397956.007 22777284.95 1711719.544 2671614.033 21035319.82 42014065.79 17279950.22 2349594.74 2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid 61213.54569 2395526.85 1956762.645 50860.62498 224334.7995 47927.37184 5363856.493 202347.8966 19209.41826 49217.84294 107803.1978 133737.4185 3584905.186 86583.92651 188577.4821 33976.08166 63123.98011 100411.8832 755030.9446 7897286.702 11252533.69 10770452.38 286577.7158 306084.3427 5177799.844 315005.0626 258634.6976 104763.5099 132946.7923 71285.99419 248778.7687 103374.4319 61004.77878 6035641.307 179500.5611 229707.975 404151.4908 320938.3977 2993454.997 100440.8036 L-Arginine 410331.5614 97714089.04 88980477.38 6241741.215 17488933.91 3469432.32 106556247.5 12527426.15 241405.7791 4214055.849 10958366.96 6071795.01 109390151.9 4903963.245 10874341.71 1856707.152 5813944.465 10981701.38 30175010.48 53558095.38 55228884.62 70912932.43 6043277.663 7602646.774 8092248.988 1606793.585 4924157.69 544801.7083 567924.5119 4763424.308 4106043.164 5461882.958 1832931.189 50519391.24 4663388.138 1668265.589 46600475.52 43315838.81 106060594.8 4793237.621 Cerulenin 2651284.726 2625309.315 4255141.099 2568624.788 412730.0355 2656796.56 2906943.103 285211.6068 2801642.205 2497907.011 2919390.314 2851426.065 3760133.328 2744220.753 680420.9452 326138.9636 451075.614 2725553.012 4558845.466 3791660.499 14815357.58 3006661.078 616623.3947 633749.8953 2738527.519 1283784.483 1136994.935 874294.622 770134.2992 1054785.848 1031027.255 786090.5523 448481.3958 3225573.933 1186531.568 2509979.004 413687.7845 3044834.52 2013212.594 2825248.67 Citrulline 240867.7956 49265179.85 36962313.47 2834499.878 16216895.46 1761518.496 56160799.8 6626855.799 284021.718 1282774.92 4383066.604 2372358.334 47144043.61 2676956.772 7326779.664 583596.4459 1437664.165 3675025.545 16629253.31 32811063.73 32994320.46 43149025.37 3826165.148 8050914.077 31292843.56 2427856.639 8489349.498 3446989.366 2322277.065 4475990.273 2874854.843 2349562.777 1407010.884 39805107.97 3177057.836 3631889.002 10859533.49 9129507.759 29027210.12 2927429.682 DL-Glutamine 330465.883 22939260.04 27678758.81 679205.8804 26661565.4 2401296.629 24822996.05 1503951.857 367985.2878 3807617.326 5367335.557 8833521.869 27368660.49 4197640.579 4999567.018 1857049.696 3637361.154 6735393.532 17726480.82 31986304.59 23305609.56 26700205.65 1950292.72 1664992.24 20248238.36 9114517.854 18024402.39 877785.319 3582749.726 7331311.522 14948455.57 4046022.671 1953939.816 56608743.02 4930447.585 680512.1499 23483196.4 1749766.03 17487331.4 11204936.23 2,6-diaminohexanoic acid 1224829.542 47461633.75 42639916.86 3601343.354 16510243.02 4117971.221 70321693.65 8130799.717 1353268.844 5794395.846 8607537.005 6470554.268 115999296.6 2941371.857 7781097.122 2227401.415 6042101.217 11115153.64 31042223.72 53876226.03 91249603.11 58563459.05 16763647.67 11988435.42 67282828.24 14753965.31 14132022.74 9731634.218 9401181.899 9254070.235 14052726.71 8384415.728 6502072.734 70740241.66 9127437.103 11747808.1 74428047.05 57974965.24 38217537.03 8914654.21 DL-Ornithine 1949585.522 21222565.98 25677408.95 5592339.996 6634801.165 1967564.978 17170566.84 7321821.277 1855634.266 2170820.382 9356848.865 5563985.511 26115045.46 6258581.585 8772481.573 2949584.327 2961916.02 154352090.5 13279861.43 16972409.77 33799531.47 24076557.84 3540140.091 8856055.096 46493335.38 5387245.578 8692115.179 7783867.397 6933103.318 6049005.855 7843674.235 5915905.787 3977240.269 18054369.29 4670398.247 5919668.142 13754498.96 13587430.53 14206433.24 4341057.615 DL-TYROSINE 239189.0128 171750580.3 146302896.6 4722376.808 19335129.94 1908453.426 268770403.7 9711667.411 252686.6215 2664236.816 6596133.02 4328309.3 241038334.7 4076295.039 8886336.812 2094588.1 4200798.269 8212155.753 68919856.93 301661727.5 316581313.2 240702087 10675856.4 12678980.55 315510605.4 10441727.92 7887626.362 6530746.6 5900419.618 6460832.955 13122128.28 4256569.152 2741582.919 258786885.5 7896965.364 6667217.6 32862755.83 31224563.9 178296378.1 6189041.321 3,7-Dimethyluric acid 361590.977 1927691.198 1668914.659 121292.6623 198558.0405 415145.8273 1975498.94 413027.9643 368683.6873 496234.3908 473967.2491 553160.3937 1116936.069 603616.9403 236671.0383 505384.9213 153301.0914 535912.1236 435982.0252 1637573.206 38990844.3 1903434.153 1127303.777 365441.1877 1991229.393 475719.9317 21423346.9 1020109.499 828908.6149 585036.8365 320052.5046 792380.9255 665938.6241 2035179.625 662801.4488 629807.1797 206147.3428 647505.9975 2086268.195 544931.2488 Ethyl acetate 1097981.054 2350083.59 1378721.753 901183.2717 1064583.025 1006994.748 1173434.406 975039.5923 876188.3051 800924.1078 91159.59095 1269701.373 826192.0946 1351101.597 1449861.975 1192290.32 1205484.918 1292004.76 1434891.036 1648632.792 1425882.524 1423459.107 1672134.823 1870240.748 1188622.306 1596379.547 1809465.131 1684236.242 90017.05775 1558086.393 1327622.553 1422274.528 1453139.359 7320323.678 171549.8955 1265544.54 1314453.402 1183926.377 1572789.8 1234215.001 Ethyl tetradecanoate 608022.9397 5847457.826 3935367.611 527558.1307 596764.4709 730364.2275 5302540.377 783779.4158 1058276.745 923554.1502 592269.293 522397.8782 3209934.137 569098.9015 786890.373 418298.4779 562520.0181 968874.2468 1544276.141 6595492.925 3448171.463 4384040.608 460088.4859 975205.6503 4571465.139 452187.378 493603.7496 545812.556 541095.7609 928662.4546 588399.4509 606456.466 816040.7699 6356561.645 856212.2985 676471.3602 479709.591 755217.9062 5574876.908 615579.4606 gamma-Aminobutyric acid 718378.4487 4368272.396 3561770.316 1060200.196 1513812.988 520707.7956 12694580.66 1794721.246 977436.01 927876.3999 1019584.699 917517.4974 11134267.69 258207.7863 1916606.95 1087966.96 1006731.264 1741445.788 2550115.77 8047392.126 8277647.111 7041122.671 1648658.326 2187013.284 8224438.915 2169018.518 1622650.96 1009275.551 834462.0959 1295594.83 1671190.398 1260279.597 8060153.144 8073535.978 1489440.425 2195402.891 6743613.016 5082839.002 6477079.686 1102934.628 N-gamma-Glutamylglutamine 25283.69502 3010896.916 2921627.046 227586.4504 589756.36 48057.79613 5409235.579 323739.8485 26751.70874 84042.30417 153792.6898 255171.0761 4415027.527 151318.5458 397119.9232 58464.4849 117855.5828 181274.8239 1537500.07 3590640.783 6224758.941 1266980.098 297937.6706 646804.6967 4511333.177 229863.2201 378913.5474 197700.1617 91143.40995 422005.3083 318756.9574 182468.8048 67056.11005 2948854.26 210646.3834 530328.8575 1009147.614 1142049.676 3212739.047 234207.0796 4-Trimethylammoniobutanoic acid 52278.78158 25989770.84 32378646.49 665781.6002 3694891.097 56242.6992 64412049.13 1948430.488 53640.51439 424306.8808 1226779.602 871442.1753 36343570.94 988813.8917 1075043.434 300373.5761 422170.0559 893030.2479 9284653.275 30667004.75 46544979.51 36713580.48 1480924.876 2223249.422 39700069.73 2184095.492 3094395.29 1272048.737 1100634.881 1075862.812 1250773.36 1102484.632 815930.419 48957422.42 1300351.765 2189741.586 17048759.52 11532177.65 26736854.1 877246.8014 Glutamylthreonine 115112.066 316025.1107 351319.5384 116190.8092 121073.7997 109427.5097 430422.7676 123183.3305 110821.617 107380.3219 113969.9441 111983.7947 374064.5971 115743.5022 113200.8172 111016.3755 111292.202 114657.8439 151618.0073 344803.5129 183667.4373 182958.7028 121299.1141 124976.6699 204034.2287 132181.9107 127997.1995 126045.7027 116784.443 125104.1002 125200.1484 125274.5616 131570.9341 374885.9732 126156.8274 127862.6934 128237.3009 127899.9789 16704976.83 120457.3317 Glycocholic acid 17220.5475 2340420.555 1352500.257 65651.68991 16789.04072 126085.5079 9750326.584 27591.1504 16373.95432 165340.936 18258.77771 56785.6585 1985183.952 119996.0038 215572.5403 16128.58276 400036.6425 46454.36912 2627177.027 6645325.012 5395994.21 11532705.75 51613.00774 75674.10581 4435919.189 201932.7583 18926.11612 120938.8539 589963.193 127333.9569 358312.3068 49315.07464 97692.45357 5651133.467 70851.16631 28437.63559 122605.2593 312606.4433 15511616.4 144115.36 Deoxycholic acid glycine conjugate 368705.4725 49018759.48 23765236.92 1053051.507 1508015.03 849347.3461 129089320.6 1106467.7 344240.3858 1067567.085 682773.5153 885817.5491 31695100.46 2117408.335 3640086.861 1125891.593 3221089.416 1454143.031 30669803.71 40161620.01 53657528.24 160458359.3 1472703.702 845783.5401 65647851.79 1381108.896 353372.43 1508208.486 2852925.894 1845059.691 4526391.721 1113427.353 3008075.968 48341587.41 1507843.06 830394.1207 2062918.043 3804683.558 200170866.5 4614546.848 Glycoursodeoxycholic acid 16075.32911 1896826.208 1645976.683 135125.9209 148310.6026 83157.12016 6468338.752 65953.28205 14380.78487 16316.36586 41642.66833 17912.48646 1574752.102 78452.19112 108829.2784 51651.15169 37645.14141 42864.71423 1772778.455 524392.9227 1797266.799 6026309.956 61125.56126 16328.74609 4961051.402 77936.62073 17428.88953 329127.585 343511.3838 16741.66597 64054.27418 16483.88044 148666.2051 2030610.136 65165.68455 25573.6651 114168.2428 59310.42411 6643006.737 166908.7218 Glycyl-L-leucine 119148.3767 242187.2476 240801.3521 121962.8209 166441.5267 120544.8039 305604.4174 143782.5809 113895.7492 132270.3764 132142.0002 124653.9776 287468.2966 115173.5562 156999.0413 121264.334 232797.5881 127057.0816 194819.5892 247107.3618 12866889.89 239010.193 392789.4631 787268.9163 164351.5013 658947.72 41674898.29 294463.1088 122994.6927 142395.6306 437608.7762 140302.1138 121271.2031 242387.3744 144684.8346 120325.6163 264416.5655 210717.0675 221517.7637 136536.1855 5-Hydroxyindoleacetic acid 106089.4365 9585217.847 6545658.63 236918.2189 644097.4123 107679.2191 15237386.99 321848.6687 114596.1034 267235.9213 137679.1076 226720.9618 12154640.7 227196.9757 380343.0875 140385.4819 207168.8269 330049.3414 3312379.89 28594424.47 12780136.64 9998263.197 364374.9611 446789.0313 8549517.322 495733.4196 498490.0774 295338.3482 151637.9698 205201.1583 293075.6492 155531.1579 153551.3163 15215699.75 132005.2066 218673.9108 626153.949 675681.6533 5381330.964 261367.731 Hippuric acid 49847.9641 15325637.31 19533599.27 285864.7931 2084118.548 178861.8649 2794822.934 391364.0828 110596.7222 27489.29875 247709.1682 183176.1687 18244718.83 386893.2367 829427.4114 136690.6618 278757.2429 473601.8472 4176137.495 17091674.72 5532594.778 8095566.651 322576.9453 95018.01883 6376760.514 108510.457 161198.3514 203914.1896 82968.14133 149712.9198 74092.02357 116914.7363 76767.43188 15899509.82 52661.90346 36115.85123 312644.0151 395637.8568 1129952.623 99572.46298 Garcinia acid 132131.2592 919434.9533 1108961.51 199654.0305 361205.0332 195053.5018 1442417.245 242826.1062 131019.4739 186867.0668 226282.0385 223406.7623 1128186.849 203493.3829 289486.027 164617.8702 212492.3648 220333.1449 455973.6004 1160235.915 1014274.212 1105159.742 268084.3765 274779.5583 1086836.784 352010.5537 315833.9513 253778.1898 211421.9805 224069.3581 257732.9995 212904.9301 198119.5409 1422496.354 234723.8476 250656.2954 362498.5508 325930.1006 19463292.82 263134.6015 Lenticin 32291.87075 52157.19961 13407234.27 114241.2011 220057.296 33225.60569 9931587.215 248860.7674 34015.29891 169862.3273 982844.9298 32966.6978 403304.3933 32407.51734 2318392.258 31342.61888 33233.0331 32074.28535 272222.4268 173759.8614 7440540.359 21944710.59 325388.3724 32987.53331 75780677.87 611802.3061 862080.2539 215337.2554 395349.5739 156830.5694 326068.561 1187132.185 34924.50998 16187240.93 1222090.666 528754.7031 50599.18396 176152.1945 18698309.85 383240.8148 Hypoxanthine 1082454.431 16025381.52 17277456.34 594874.5006 2263416.847 628749.2494 14380576.95 1021613.99 1175857.685 1323774.337 918563.8397 1831011.306 16325372.14 684559.2801 1786869.387 714751.7834 577187.4988 736380.9892 2731758.591 10914197.96 549857475.7 632016779.7 31004883.29 6498548.88 2476327233 29402302.55 26869362.2 31557062.74 5446760.337 21844196 38849990.44 11871035.2 7628372.145 178458921.6 8555286.15 1148165.769 324872864.9 344583841.1 260460790 20634941.97 Indole 288849.3227 1882532.767 1802876.533 132273.4749 88551.90713 313257.332 3523050.877 417049.3847 288876.0148 251398.8334 366259.9621 374346.386 3354679.094 424197.1526 103852.1256 273279.3775 293357.66 96829.48394 479013.3777 2922228.397 2931278.487 2109224.376 513373.3919 553461.6363 4396950.311 164769.6165 540550.4521 406111.1288 435331.5818 93423.8275 538486.9267 396264.6398 369113.64 2341290.244 446623.4949 120284.0535 444038.9641 321110.3633 2159970.918 93586.68773 Indole-4-acrylic acid 663578.0043 618399176.7 454969140 11492134.42 36126346.97 7155421.904 702590742.1 19509579.27 869721.4292 6787914.135 9944298.828 12569637.36 547438023 8940311.079 25847323.99 6968134.088 12914558 14919012.46 93332310.23 501256986.7 854807644.2 699798755.9 39230251.67 24122175.01 519893529.6 31174067.41 21542945.83 19879282.12 10354471.25 17015201.87 21773299.57 10353087.4 7451055.624 443175170.6 16598906.15 12542703.54 24768309.02 31886285.26 424145251.4 13245166.97 Indolelactic acid 12266.44803 5339573.501 3424547.527 139380.3686 451849.2396 70540.23819 6278265.366 246465.5688 11614.29602 57002.20767 115918.5402 166936.8314 4974876.589 163312.7029 455440.1631 62373.03863 113798.7935 141769.3797 756291.1537 7363413.479 12308186.88 16031897.83 450676.5864 299583.4374 6706781.349 774259.0942 276637.0282 170040.1285 126331.19 133826.9112 244070.7651 100047.4481 107238.8326 7166782.244 177065.1688 183433.6859 587073.5251 506531.3752 4880043.77 147678.3955 Isocarboxazid 46935.02248 318031.7569 612784.1889 46258.8888 56505.65285 60411.54304 150168.3877 60038.74349 46805.57841 50598.6886 50842.56699 54766.36878 534217.5843 44307.17035 50596.34423 51008.27843 56327.8813 50711.4573 185468.3663 488641.0251 811038.3063 615841.7379 55146.95494 83347.60791 259872.7165 97350.87327 66511.40236 54158.42747 64311.66043 64972.10642 55818.85677 46915.26783 60858.03279 629313.46 79320.76925 74742.88467 83436.65657 6594208.293 161278.6271 48536.96733 Isocitric acid 69106.82404 32165625.36 51590365.94 71761.47566 96176.60041 72150.0021 62336338.35 86663.4712 67462.87954 72922.68861 82518.58448 79711.48507 81030165.8 71629.30034 91094.06648 74798.23643 75689.61321 78386.7525 511762.5301 60598685.16 1959127.826 1349023.639 103308.9365 103750.938 74175322.37 1356662.08 111882.592 915774.0926 811035.4894 95959.06359 89049.15771 81862.30991 80084.65236 91730498.64 81705.55088 85236.68625 87181.59657 92332.92522 29009877.74 146470.2597 Kynurenine 51011.29989 8085936.41 5493579.787 165206.0134 503029.5326 51946.34554 12641101 230024.9954 55283.17195 209337.6407 81691.91558 157878.8154 10139278 154630.8363 325997.4078 80335.99254 155089.0966 277363.0321 2687836.263 23762323.29 10672015.21 8366213.805 254445.5312 313191.0846 7108131.247 338371.6883 404742.652 225992.8666 92769.48815 147405.2409 234359.8495 93379.14261 91270.69751 12751649.63 69612.39448 153238.6249 447421.6315 530417.7984 4505709.312 173481.7239 L-Asparagine 1265459.537 55930843.34 124710993.3 7757346.99 58274365.45 3219101.679 83386133.63 11318724.28 1674093.681 2015582.17 11054015.87 6167958.42 96757551.83 2395979.971 15757686.94 1396630.027 8071816.266 12279681.54 49284928.67 63654640.86 41340430.34 44670197.84 759835.106 1929210.527 6234678.059 19173579.48 4338817.272 5806301.564 2939056.591 4887368.378 9932074.3 6202544.193 7919336.6 79374768.67 4674811.412 7521557.98 4406684.207 4322784.435 12049167.44 3156966.496 L-Carnitine 277572.9399 512032884.2 560243291.4 9809612.736 78562846.56 487852.9415 864700873.7 44374939.6 191102.8537 11828377.75 46334242.78 11613247.57 642678490.1 26811799.76 17824863.16 9580534.77 13425954.06 25963734.23 219784967.2 767227499.5 801342816.3 767433363 38604695.98 30331050.45 613220263.4 27937151.06 52187296.41 29519091.42 18149960.41 20693600.51 37278355.65 22109477.3 17041540.89 654973241.5 35276280.56 25870722.07 337577879.2 369069337 631903338.4 22448487.06 L-Methionine 88621.51 43555792.7 52685400.68 788427.7607 5111642.667 752285.5496 100693566.4 2838332.526 79122.64963 878355.0396 1868834.132 1231959.482 67643154.2 628481.2288 2565561.179 425085.3758 900341.4653 2115814.219 14204178.56 66555294.3 124748342.2 103275072.7 2544319.383 3212301.133 114849501.3 2184220.412 2497656.579 1945456.106 1861566.53 2001734.111 3179675.788 1751917.226 869748.986 59685212.38 2365494.206 2559430.839 20188781.8 20761784.29 63029943.06 1485946.554 L-Serine 711478.048 243289987.7 209878973.8 19287270.08 66991501.99 14019638.32 271276997.1 44389651.16 712530.1986 19755434 25131098.03 30216192.34 312337831.4 17190320.23 40750058.23 9539577.123 18844383.11 27362620.88 150953910.9 315817689.4 320017650 183651012.5 29720090.65 46813074.31 188975991.5 51508275.29 37463582.53 26352704.28 16736951.65 31818637.65 30165788.85 28578309.23 12037644.96 231439412.7 28372622.62 34402998.59 275248594.5 222399034.8 152685277.8 23737209.94 L-Threonine 676009.5216 27939167.09 23153342.97 2865494.449 5940143.562 1655865.189 32078348.14 4887372.554 643174.7854 3852099.124 3606134.657 4611661.426 20060985.07 3211829.541 6149874.744 1740023.957 2690593.497 4279130.865 15645343.59 27581147.13 43070945.57 34462384.77 4226374.751 10348089.34 25868413.39 6208852.138 5011748.142 6307099.309 3479846.62 4337072.332 4709794.869 4361166.633 1999361.588 18176798.56 4888199.982 5059672.493 32346049.67 31343678.36 13521502.18 3793060.629 L-Alanine 625485.167 40577808.79 35156961.27 3580529.696 15128603.46 1785230.858 58478609.27 8901087.306 562905.1335 3326074.575 4523129.905 4402862.892 41113994.48 2742661.236 8562755.006 2716615.129 4143910.657 4665893.1 29235796.99 66976007.14 67206792.14 43199438.03 4352375.06 4896214.858 49371692.46 7613663.582 8020868.506 5885827.063 3524205.002 5797460.402 5826496.907 5172249.915 2483945.25 33639517.2 4315083.172 7077747.281 93422225.81 62768133.43 25702064.82 3529756.287 L-Lactic acid 24000138.65 213196367.3 192473116.4 1979681.565 21912778.45 3596161.377 188729661.8 12077488.86 20117367.61 3459846.361 6639208.749 7987089.067 248820931.2 3794300.451 24710891.6 3579734.443 8961252.575 7097224.381 120620628.1 219476869 656603039.4 665671792.8 38461530.27 15236959.86 1416109137 244039626.9 70095196.06 184298219.8 49153877.71 34196726.48 34854066.98 17530619.21 9850455.064 347661779.8 19618683.84 36816293.11 221512599.5 229625585.6 282193688.3 13246156.57 Leucylproline 81884.35049 9093415.479 13139496.15 216636.5456 823233.9159 254556.9134 13476122.54 229888.7298 82159.83283 90269.49601 329194.6567 376398.3357 12701035.38 264746.0283 364513.9368 79657.0024 236885.3333 133107.2695 2460729.509 14009857.96 15050994.87 15901779.69 565152.9906 675774.9906 18918112.17 445539.2503 386227.7097 367671.5862 320480.4276 216116.1527 420092.5455 806834.6388 145267.586 22156056.33 327709.3784 333628.4019 25436978.47 35651858.64 6081754.263 324926.8035 L-Glutamic acid 1929029.635 144931203.6 127553972.5 15109437.93 48150611.18 10258406.77 138457069.5 33064768.75 1520684.569 13334290.12 21756615.54 28365421.44 188710603.3 11377022.87 36494481.71 9742204.922 15156307.6 22668585.88 99583892.9 180565412.1 195830437.8 178543572.4 29420313.78 35034884.41 152916088.6 52525746.49 40974501.4 24380179.99 15155585.72 24272320.54 34203317.14 23696181.91 12705373.96 137437837.8 20816231.3 26086545.08 441938420.3 522201240.5 67813582.27 20651797.84 L-Histidine 871739.3811 31526669.8 27804472.5 5189102.427 11296651.72 2844282.966 34570514.25 9794874.698 267986.7328 4502569.266 6557048.224 6332740.291 33639070.75 4273888.37 8735486.888 2363680.883 4831726.445 8405549.636 19484166.99 36052006.97 46169501.23 43089988.08 9423449.189 10898442.83 32558747.39 10153919.31 8088992.399 7531083.163 5958898.39 7804732.283 7164096.309 5648967.12 2694724.948 29175453.56 7297175.15 6774421.866 30881652.42 25047490.8 22538768.58 6768121.311 Linoleyl carnitine 817726.7972 790017.5057 695561.7649 788835.4506 657897.7433 764561.7695 705615.8491 656204.1748 722387.752 679653.8997 726568.8445 566994.2451 614599.7469 666428.3153 687799.5817 688018.0103 695774.2317 677806.165 625261.8508 716470.995 876892.5323 802454.1873 763566.6835 916393.0347 11723424.65 895679.5954 976793.7409 933789.5868 884498.6706 914411.0734 901610.6342 743052.9712 910806.8457 754691.2539 845959.5637 944147.6301 768737.6893 886030.9141 1337355.954 814358.568 L-Norleucine 1892646.297 255304707.8 231693842.5 6565964.513 26729661.93 3774292.915 433199784.8 14884792.48 1772414.416 4416189.723 12078836.49 8758973.379 492872334.7 4696475.465 13191551.91 5008889.05 10909403.81 11248595.07 67770356.16 370417356.5 416365346.2 358517288 24042906.74 19324328.97 472566494.4 26756050.99 14608656.02 14478153.56 7282593.321 10112226.43 16723966.57 7524939.066 5135321.438 331437793.5 10151149.59 9338180.095 43852208.44 51006037.57 263301966.8 8843665.044 Phenylalanine 523059.5234 420314576.1 397551015 12328578 43762587.62 5803940.628 678824005.4 20886498.86 691559.2367 7742172.377 15118596.3 13652134.29 759137766.3 8577510.841 21457492.25 6287122.209 10728788.13 18743807.87 127587579.7 672811693.8 560279280 502228846.3 17179099.56 20541264.52 992990565 23776108.17 21416063.87 16082239.33 13339402.85 18024646.67 18665053.91 12422786.2 7552501.51 535794959.1 14520871.87 15054181.76 86042168.69 90380049.27 437444912.9 13160664.32 L-Prolinamide 285812.5081 34485981.19 31347073.7 3042641.547 11713959.32 2974034.519 46783875.73 5983825.66 461183.3006 3603572.564 6487776.725 4591560.469 85486446.97 2301364.348 5772944.643 1620711.17 4145161.672 5997175.314 21791403.84 37670804.78 60597327.51 40254858.31 10856499.29 7955623.728 48583825.12 9517792.73 9289546.077 6287894.416 6130319.961 6504101.409 9557002.084 5612043.224 3813959.194 44258603.73 6571418.407 7958411.301 53412420.12 38688897.77 26229891.43 6228762.626 Proline 6309220.47 77846102.14 12971376.21 10172236.62 13335605.08 6665020.713 10790659.13 17043965.89 4969824.357 7046294.186 76366440.09 10894420.02 53975946.68 9238820.763 21219566.65 7215288.284 8570006.046 14964938.54 4913471.306 58472076.95 51771772.58 12275092.4 12918075.83 25986633.23 37628047.63 6408387.47 12562396.05 14207742.05 8257208.976 26789266.75 7935188.255 10579987.43 7109380.551 7470516.476 12844114.06 9382369.396 12411573.59 54328983.34 27925669.68 6617168.599 Pyroglutamic acid 2328937.768 31863080.48 38204651.36 981193.7048 4539444.069 561582.6376 41038580.69 1537210.457 2076926.168 2357639.149 1615633.47 2083974.84 69339496.61 947739.469 1621259.615 1603621.783 1677952.029 1883230.636 6692028.14 35537582.75 145991498 155656946.2 6506435.997 2438371.782 440662660.7 42155863.11 11979029.03 16488932.25 6987485.062 4169900.987 6762569.895 1700941.076 2102243.848 110015424.8 2059435.369 7517977.115 28577159.07 36923132.31 27748270.13 3313427.902 L-Tyrosine 529578.1632 209589318.2 180811272 5846278.273 23568691.92 2563013.791 328572969.8 11657888.55 578460.0159 3370729.372 7967123.738 5108184.559 295464451.5 4897346.615 10866342.7 2870025.557 5398318.163 10140048.48 83962174.46 374757471.6 387211142.6 298256598 13483317.89 13803216.96 392060828.8 13076626.66 9801660.312 7845437.932 7032590.211 7722410.849 16047016.65 5430935.094 3715864.619 320008692.7 9410466.173 8730937.756 39677717.69 37750310.52 216960565.9 7458333.314 L-Valine 51094731.43 516990434.1 449364872.5 9333069.464 69612622.79 70104075.7 858327798.2 21881992.02 52433752.29 5792330.386 18227782.45 16606923.77 827508755.5 4403578.257 41194236.85 5454301.952 15361885.68 18475243.43 289729695.5 657212008.8 828476376 653873782.2 51255813.04 46106193.07 728631850 57618109.35 51572472.33 7907128.018 9737411.123 44055290.84 32682646.52 10389711.63 8420096.37 722345287 15786444.95 23328899.55 72292376.76 62758294.36 513422090.9 15735562.52 Biotin 22293.22317 19389.73431 60640.89991 1928131.142 42677.13635 14079.65851 37559125.81 42370.48789 19200.22009 29716.22474 75081.30428 60911.80762 39391.49811 45859.62737 23377.39249 17542.37047 48259.21571 71811.95825 84118.68123 28455.48155 21447.61531 75077.14116 57878.92768 41965.56128 91195.60556 62233.96648 68990.49899 37692.92738 56067.02008 59069.12392 22011.35358 121298.2711 51454.95566 24484.5978 45224.59903 37845.78709 21114.39562 171253.553 20783.17541 37397.49676 methadone-d10 31985.87094 315332423.6 316116154.1 31018359.63 106661428.7 24397689.95 321531835.8 58794747.79 22909.66583 23895159.58 36734585.14 37825930.16 320815960.6 26681406.29 71193584.25 10520942.64 32501768.22 50256393.08 190404890.1 328264059.5 398802870.7 381841738.4 76050982.3 74823118.03 395140672.6 71002594.44 83170281.37 66699608.73 54704093.48 45032358.51 50368633.12 25885493.72 17196353.11 296565990.7 43814074.35 45528859.45 27263468.47 38598123.21 415386538.4 46416340.6 3-(Methylthio)propanal 75902.3577 103096.9395 121731.4113 72000.86101 69429.76613 65189.20958 126208.8046 70476.08266 71189.0368 65003.1215 69425.45885 66713.86005 115172.1961 64145.12089 69004.86237 70450.08944 73356.5845 69971.51605 78965.85721 102781.9895 49368144.82 637636.1562 72878.39626 69258.63515 421447.1202 223513.2928 543024.0606 211932.1844 71670.76891 181472.525 77250.04592 82294.90363 203391.7976 632512.1726 113119.6838 84807.71237 71496.16377 125494.4298 97304.18741 69656.49977 Metipranolol 112126.2203 767595.9059 3440195.646 106898.1175 196603.4909 104239.6046 3253445.582 112546.2703 101766.1651 159846.5286 111122.5312 111319.5529 274022.9294 163866.5605 231336.1421 113247.6585 124711.8755 137263.695 478852.0093 4032423.608 7358235.037 1665874.488 238844.3912 233413.4542 1747988.839 204569.4627 414111.6377 148212.3609 127640.7719 143096.2422 333749.8216 132531.4887 131087.5886 26534498.51 134296.7219 131165.1225 125862.2076 125551.5264 1110605.994 116237.0546 Monobutylphthalate 561041.5776 600526.2276 968644.4903 497550.6549 533876.4714 486053.9343 747688.8418 496873.787 410201.1955 492076.0201 537401.6627 562741.4891 719537.1808 542493.7168 570852.1753 424869.3816 441835.2349 553959.2335 441868.0288 523819.9419 1035636.07 4723911.352 427150.0753 491887.0378 1021325.026 1099611.319 668901.7409 413277.3849 565821.1054 494514.6254 498686.9623 555416.1289 554892.2521 1043033.877 538544.3781 869729.6779 492895.2013 570685.5447 493495.2673 583165.8086 (R)-3-Hydroxydecanoic acid 117191.5784 1395998.375 1036886.496 540474.5676 121343.1483 520137.6525 592584.8606 135584.0681 358188.3748 151402.3463 561025.8113 172074.8106 1384234.546 185937.7599 121766.995 352217.4141 159407.3444 381666.8263 650032.1632 3608829.095 1658101.055 2383823.73 369251.3753 250710.7805 5861892.723 232025.9192 268443.9783 182234.765 268477.0521 228264.9234 209432.8209 230948.8192 167395.935 5396840.433 261482.4208 518008.7417 368568.9854 385339.8387 3451407.989 579086.1975 N,O-Didesmethylvenlafaxine glucuronide 12648.97503 415927.4882 366902.3263 11932.96628 44914.7064 10828.89917 221868.9945 11591.35456 11099.20362 11011.79883 13060.69929 11474.90499 143265.5283 12441.90548 65085.54467 11520.4595 15564.13398 43358.96704 222994.2378 307257.3755 751592.3239 2616227.594 79087.87359 87595.21477 1560470.217 179660.1488 100243.0941 55199.33581 59957.28472 70196.23164 114185.5424 12516.86727 12432.15892 1661100.827 43162.41692 12626.15055 71075.88207 34432.53393 771714.2236 55765.75996 N-Acetylvaline 454582.109 5010236.686 4221280.536 541651.5786 1600922.295 513338.8805 791423.7402 686678.8216 479980.0007 191975.6257 234072.7749 487709.9928 2772701.32 421371.6009 1303638.676 326976.5785 231444.3775 966626.3276 820208.0021 2043594.752 11986436.7 4435808.245 538128.3708 528204.4578 670286.7539 895971.4369 741979.2448 587175.1648 463613.9648 315404.5896 623703.1041 610191.9377 576108.5837 526959.0188 234928.0515 458260.8746 499233.0737 475602.3321 705406.1002 2105768.15 Niacinamide 857643.7914 756654.6931 1588745.547 995307.2014 1101667.544 1256554.466 1426727.729 970647.0501 1062978.136 1119878.97 1145015.313 1261229.97 1191869.959 1543788.271 1247214.04 1207435.689 1255759.571 1417224.197 1423100.868 405402.5337 14733280.04 10726594.54 1772058.591 1697611.811 12840766.2 2065410.036 1807860.473 1771869.934 1425184.533 1633379.465 176560.931 1519914.369 1525299.831 2624061.543 1350157.1 1766572.154 26774767.57 20129250.74 1731656.349 1484077.673 Nicotine 259487.5556 6636712.425 26883868.1 342739.5741 1095176.057 277486.7958 13462303.89 819508.7097 199323.8716 294506.9645 712834.1155 571526.1574 3445764.488 372050.4643 1824367.909 241827.178 786683.1091 311525.8023 3634187.346 19282999.5 19468763.89 10143381.17 876810.6665 545114.2708 11664014.58 1136509.077 1034570.856 807535.3804 137735.6012 262069.5718 357598.608 252148.5359 108043.1147 19839165.44 642192.5018 377810.7791 766622.2588 1029370.809 23738737.59 317756.0793 N-Desmethylaminopyrine 38469.73203 38253.1234 40566.07922 41169.56313 38509.29431 34985.50252 36764.25163 39379.29077 38316.7599 39393.45004 35941.85065 35247.11841 37419.0258 36357.17813 39219.35641 33741.37841 37041.73932 34706.58066 34477.42598 38519.8961 41849.45228 39274.30562 37034.82703 36157.71552 41698.87348 39373.50518 42541.42209 41015.35058 37704.8524 38304.82141 40661.63565 40100.49942 40713.56938 39920.25941 40122.79775 50613.25452 35796.64257 32274520.79 41742.49063 39954.15367 Phenylacetylglutamine 14540.6219 7219822.828 26842096.76 603377.6907 7138146.812 336267.1479 2678271.092 482156.5991 18836.84398 137917.1328 76241.19947 730601.3591 6393122.164 83521.73409 342862.008 74363.51682 347600.1542 594160.9472 8039535.703 20613579.12 2964390.769 28446150.74 281049.5585 52398.65643 4396469.668 102761.5682 326188.5268 141310.1781 48579.69865 73773.86015 24665.48213 90576.03825 22304.86605 9455734.667 122871.9211 27533.91534 1010495.845 838537.582 2894750.934 89111.05792 Oleic acid 426288.5536 7543046.035 12182062.81 138673.3862 301560.0187 419304.3635 8615326.317 274821.6896 294675.8638 176249.5233 192660.1567 130012.784 3658060.579 178218.764 767424.0947 134307.3404 185723.4531 216513.7933 951901.3914 4125789.603 3338175.763 6702815.473 253060.4193 608816.5032 13285577.9 477420.23 352276.8861 232089.0098 443314.135 405356.8835 472500.6733 191800.5721 198567.5378 9918143.686 478535.2154 327046.3552 464677.3692 915851.7166 11392659.09 467050.8612 Oxiracetam 115536.6569 27590131.16 19490219.99 2703588.236 15542273.4 1571742.454 29827215.45 6435042.305 141582.141 1166317.055 4123089.944 2269518.021 27467017.01 2549724.106 7055074.982 633039.8857 1266400.414 3523251.177 14799010.9 18656315.81 20903039.07 25229738.86 3627868.663 7727222.252 20315024.75 2285265.704 8296492.554 3312843.229 2088425.36 4268762.909 2807889.902 2173800.25 1271136.512 22459420.68 3024375.832 3266313.692 10521956.54 8688600.56 17323445.08 2741932.556 Phosphoric acid 1088284.119 200097921.9 209099349.4 5100385.928 28923939.64 3905993.497 255027325.6 14365177.26 483489.7029 2593584.867 9144628.062 5788249.639 216482948.2 2963372.246 24637287.32 1757091.281 3775810.934 9084805.677 66380086.29 157959676.5 12197949.73 7377274.888 1920170.76 1651830.561 231711399.2 47846208.75 3961220.068 40311902.85 2865149.966 1698477.809 1102269.448 3481959.14 3097811.828 193012440.2 1781327.586 10399712.21 135077575.4 93441187.9 174217552.3 1520412.245 Pipecolic acid 896570.0229 24898471.36 78503454.07 874336.1506 1721654.23 921968.6234 72071335.14 1089029.697 1084346.332 379637.4464 1139141.423 1010730.334 69751471.92 831000.0373 1160164.392 833878.6281 1034267.441 1132866.962 14182013.82 30256529.05 68120292.63 59826932.03 1414451.576 1599402.426 79313302.17 1300390.761 1227857.843 1307453.38 1325705.147 1334464.404 1187281.874 724197.2167 1027323.64 54710058.05 850470.2036 793994.1229 1112196.681 2547613.08 36938306.73 1028004.717 Piracetam 50534.94028 467803.3055 1263772.82 293338.0288 337028.0221 134587.2849 1141511.676 204268.2026 123304.4977 181422.1662 135392.8139 211596.2973 998659.639 301198.2319 242946.1621 244880.3565 230069.7456 192908.5752 268146.2312 1308005.989 4888756.281 307227.2001 276227.1195 373478.9485 399634.6704 290756.2534 11231089.81 160185.7848 237109.4167 236920.5828 227403.9782 163941.7155 188600.9903 723214.1381 199284.6765 204289.6628 91240.80634 230038.159 287535.38 295197.9483 Platelet-activating factor 26122184.97 704733392.6 229218403.2 9647596.091 23211784.7 9010262.806 358429056.9 25531706.55 26501565.53 11062536.05 15122419.29 16046119.17 257258883.4 9545668.267 38120881.19 8912889.425 6147010.993 11212114.43 199795500.5 302920631.5 358222917 206559804.3 21645007.44 23553278.95 1326903860 33163972.07 13692995.9 25212576.63 16308029.36 25861166.23 13606230.21 15262425.48 9901990.475 339634230.9 20392528.86 23333247.71 9444260.429 29456715.63 277805035.2 8404023.009 Pregabalin 114947.2058 6639991.079 15057236.1 178083.4084 641148.751 499788.8647 4674913.463 452173.9279 112859.5735 430326.3199 336304.7826 352654.957 10008814.01 225586.7015 942978.5212 137668.1923 357352.27 620589.8369 2133479.637 9434771.034 34786393.56 23880276.36 1120690.764 441967.9483 8634459.218 1181597.392 2026835.336 547327.6584 258848.2103 752136.9083 402072.6467 278412.8598 472834.0502 17110851.82 316653.0819 301036.7814 4731026.507 4946080.987 17416295.67 274207.2805 Pyruvic acid 3151135.922 6273499.716 3130377.075 201197.6214 3017462.129 2816972.539 6257344.108 2777337.209 2804435.24 3042729.505 3346080.828 3300046.438 6392218.026 3244800.999 3487502.4 3137636.744 3203121.661 125291.5717 3190835.019 5853985.442 2492428.079 1839435.625 4626247.079 4144443.897 84603133.45 4627427.545 4018303.7 6728960.562 1445298.08 4020029.836 3862649.827 3846350.729 3692772.951 7370887.399 3725086.68 3780864.913 3728544.854 852852.6367 79788791.82 3409695.073 Sphingosine 1-phosphate 457789.2932 9414245.289 15293157.92 343949.9061 677804.0667 143173.2611 13661234.23 301471.2117 173078.704 125947.6288 403198.2765 167425.3957 9692128.536 97321.40776 759512.4743 107451.3501 232865.6288 115455.1815 2972757.649 9408359.95 14423700.76 13476680.75 472290.4317 397604.4258 37213139.36 2176443.416 430211.8696 789253.2562 399346.9977 1020234.442 408758.0802 400444.3072 316706.7819 12778957.62 392510.9891 562221.6167 145718.4646 182747.805 16651196.34 324824.5131 Proline betaine 371865.5297 139999794.7 233635238.6 5384164.304 17003703.28 15992495.04 171847606.3 3427791.458 398792.9852 2127551.067 3694276.159 3302599.707 182784292.2 3477010.328 24420375.75 1676941.431 1446370.973 10891884.88 47315569.58 254910995.2 365810476.8 121968637 2682379.506 545205.2589 130320418.6 10152859.56 6416713.461 2031501.124 3576505.284 3805477.509 2728843.817 1459307.33 822980.493 34112556.23 641887.5591 1220652.305 1744396.307 797640.4244 84037757.86 3587203.647 5-(2-Hydroxyethyl)-4-methylthiazole 53529.94662 26476586.06 3900468.872 461394.7286 429798.8642 51011.8845 2083688.403 812694.9611 55332.35001 53931.55948 86866.2963 434276.6775 12174011.13 425954.1842 191434.7961 236456.8951 195112.5371 271492.214 768755.5417 4409468.294 58932.0987 76128.37356 53337.25166 58428.23792 71082.0797 58298.53293 54942.71465 57931.97448 54847.13652 57984.01609 62088.30813 56658.17506 58086.14108 111945.6845 57972.86417 62490.94998 58245.36469 62800.85996 58749.53415 57161.93431 Taurine 127434.0354 17075141.46 11323230.18 1245843.23 6205326.001 1162024.671 9091524.173 2696430.477 160643.0753 854160.602 2966414.596 3640662.496 13050144.62 1037942.068 3092226.614 561061.3859 1401285.852 2943443.469 15114030.83 15281705.24 62847674.41 53947944.43 11403019.55 11324288.25 16279301.01 18355890.12 14549109.11 3502072.559 3294585.279 13391622.24 23658449.5 14065527.21 1176332.116 25132795.32 4960845.1 3958675.361 509360138.6 373080080.5 12716429.3 8768750.666 Testosterone sulfate 270033.1707 44195920.84 37837506.61 322146.393 715654.2737 1039057.13 57708811.68 774037.5717 280291.4512 269239.7564 278896.926 267064.3757 62621416.03 268360.8139 2187588.23 322299.8505 467950.7646 258575.979 4177288.212 4275040.736 108619962.5 59619293.67 3816355.409 2077381.749 160543550.4 8249411.204 5879234.162 943502.0663 5158662.204 1844838.6 2124855.33 1019871.325 1284347.829 97749243.58 815282.1958 4053475.127 275591.3936 258447.2255 85728774.67 1960320.691 Tetraacetylethylenediamine 116003.4286 11127415.86 7656117.695 298806.33 726489.2402 118350.2308 8385338.374 690774.4402 111160.9711 113490.1894 160871.1098 978149.2328 12879437.91 108380.9937 311086.8499 110882.3354 111584.7612 481324.5509 1339333.251 7979607.608 8371339.708 5453615.421 946564.6527 253688.1252 3017261.946 302375.4922 766965.8645 319133.625 180648.2331 518656.4768 363855.059 113361.2996 119496.3871 11481753.67 604350.022 387729.0669 585020.2558 503023.0488 2624371.651 467438.8874 Theophylline 46386.93439 221060.2529 231863.4998 42279.89809 59736.23326 44634.54307 224018.1118 47278.40329 39496.15515 43064.39046 42064.34981 44802.8882 186371.1585 44020.98709 59762.48942 42986.23152 46633.02139 46145.62728 86592.08192 194197.6078 37294004.78 7714882.566 49089.99713 49905.42348 36405917.5 52434.97411 390249.7402 95273.12208 196842.4356 157567.1774 64684.20377 48062.18939 345069.7292 61401522.9 50349.01342 51967.83107 54188.60985 4309587.149 236089.6709 305981.5251 Timonacic 68715.90572 532592.4039 847955.4979 61864.65839 252765.2921 69379.42627 1549803.577 224349.9373 77365.59841 65102.13429 166843.6388 346816.7226 2184144.054 68297.31098 95649.31456 70695.5091 80842.02747 156429.6437 566753.8834 2075486.632 1190528.63 746036.5177 246620.9502 411565.799 31894192.18 310549.7928 390599.878 2426614.179 69375.74764 318727.2713 311858.3808 194385.3481 82986.82634 1572907.402 341083.0959 67454.68256 2176475.579 491634.5358 454823.7067 83817.28894 trans-2-Dodecenoylcarnitine 98251.43111 852999.3432 4369051.761 94661.39611 95735.54973 87431.65085 6164874.978 94268.70779 89246.63305 87912.37009 98099.52456 100795.6153 243472.1958 105393.1643 95667.6589 89790.58829 90454.08029 90063.25091 513472.5527 1844712.846 1345244.166 5682921.051 108678.5852 325161.3546 26490625.92 118159.2873 157372.3671 98323.98882 769053.7948 107250.6104 101274.8351 99402.54618 101638.9548 5019898.056 118355.0917 254967.787 132125.5505 466140.9504 4475053.711 99503.2357 Trifluoroacetic acid 3595527.33 405665339.2 414896550.7 95467338.15 192115503.8 71558423.12 414076730.1 134034068 3949263.926 74878783.4 104107776.5 104992634.3 406140885.2 81241024.17 153687423.1 51872807.55 96938467.29 109469297.9 292965798.5 410538134.6 434383430.9 424206524.6 146331377.7 123200307.5 443791275.3 151102484.9 149924662.3 124846145.6 115860869 105795220.2 114292384.2 85269413.09 71527617.96 398950765.5 100985329.6 119070758.5 105394267 116873617.1 441398049.5 107281962.4 Uric acid 684470.3146 528006622.3 517321296.7 18274601.47 80840595.1 16021107.2 873792972.4 21896128.75 783108.27 13875123.4 25417253.51 28693314 744699211.4 18212679.26 72860704.95 7392863.435 18833776.78 22867608.24 155252789.3 1044556361 1828589641 2092853964 59018456.7 50527365.74 1091729935 56454955.43 39336146.32 17776955.28 36303955.76 15968995.8 50509774.74 17251697.27 18102709.01 1066277602 37117468.08 22170817.13 47094574.1 32938036.96 698861832.7 50418705.9 Uridine 35740.67823 4454185.372 7391486.159 134572.4735 716484.7172 145639.1842 7881876.181 365710.4287 33470.35635 124321.9314 149643.068 224123.6506 6496391.49 67338.81324 477554.4306 98536.01055 190865.0655 308217.6094 1663764.973 4982644.617 21556068.51 12410045.92 588820.1659 560444.457 14912753.76 677996.8786 763236.9855 254157.3135 326091.5762 394067.2145 833233.1733 165621.9109 98718.51972 9648254.289 260386.3144 247477.5465 4535213.844 1736752.504 7711026.947 236626.2147 Valdecoxib 299219.0206 906955381.6 1307807275 335909.7408 451236.3007 357004.8452 910658321 376422.6022 295099.024 335383.2925 355893.2203 379163.5876 1195457698 360125.1865 389301.6333 314424.3069 347396.2424 374743.1387 1182656.627 983097310.1 692410.9922 697975.0514 422695.3836 445335.5256 653160.797 462170.1238 457887.2159 379151.9241 362149.8384 380291.3438 431131.9268 379012.2749 335273.9883 891777116.4 379500.685 412721.3036 400187.1879 418782.2541 613112.0336 361260.0778 Vigabatrin 1075381.307 12800290.62 17566654.45 577715.7636 1718133.687 1584921.254 21423785.02 2832485.627 1528508.899 372121.2343 3727246.781 881110.2603 30402150.67 921015.4213 2074713.965 1337096.036 1298632.898 861202.1381 14182013.82 14950786.08 17147141.98 23341012.55 1158208.16 1644977.596 17876950.98 1464921.101 1402462.911 1316634.932 1970851.503 2556422.769 1189512.512 637504.4139 1954286.673 21906406.9 2055945.595 805197.1516 2623811.77 2562218.813 14699569.88 2573061.646 Ascorbic acid 52587.70498 9381342.691 5272270.313 53396.26632 74800.64153 56905.2789 3180237.006 57917.27253 50261.39562 50977.49286 57897.47069 56207.29726 465706.2557 54825.07839 138782.2041 51019.51582 52318.49518 53382.9742 133978.5379 4563396.838 418684.0555 984651.0269 72534.09308 64892.86753 4859391.631 3265701.431 83689.93799 813611.8138 75687.43872 69829.26867 75167.00094 58420.89044 57039.98093 587194.7995 60633.4664 96498.58106 149636.4214 134541.2658 560835.9561 55410.32899 Xanthine 93525.72006 1622096.266 1572951.682 120158.4408 155489.5344 93816.4156 1638295.178 82719.43753 92929.91849 95191.3662 74701.58642 104706.1253 2424092.584 77695.57335 182746.4731 86241.27915 121248.6778 100332.268 304014.06 2033791.344 15131139.48 52076555.77 561735.9556 204513.857 25478683.4 654621.1828 787459.4703 1537492.595 250859.4169 442153.9051 867316.4098 378763.9645 149316.758 3066631.054 164915.2884 154135.1019 9401497.532 15965625.81 2277684.66 246051.7719 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Formula Molecular Weight RT [min] mzCloud Best Match mzVault Best Match MS2 Human Metabolome Database KEGG MS2 Phenotype 1 1 1 1 1 1 1 1 1 Nabilone C24 H36 O3 372.26643 8.72 No MS2 HMDB0014629 No MS2 12,13-DiHODE C18 H34 O4 296.2352 10.015 89 DDA for preferred ion HMDB0010201 DDA for preferred ion 9(S)-HPODE C18 H32 O4 312.23031 9.879 66.5 DDA for preferred ion HMDB0006940 C14827 DDA for preferred ion (Hydroxyethyl)methacrylate C6 H10 O3 130.06302 6.128 DDA for preferred ion DDA for preferred ion 11-HDA C10 H18 O3 186.12559 8.461 77.2 DDA for preferred ion DDA for preferred ion (E)-10-Oxo-8-decenoic acid C10 H16 O3 184.10995 8.008 DDA for preferred ion HMDB40883 DDA for preferred ion 12-Hydroxystearic acid C18 H36 O3 300.2665 10.571 DDA for preferred ion HMDB0061706 DDA for preferred ion 12-Hydroxydodecanoic acid C12 H24 O3 216.17235 9.387 No MS2 HMDB0002059 C08317 No MS2 16-Hydroxy hexadecanoic acid C16 H32 O3 272.23534 9.907 91.1 DDA for preferred ion HMDB0006294 C18218 DDA for preferred ion LysoPE(20:4(5Z,8Z,11Z,14Z)/0:0) C25 H44 N O7 P 501.2858 9.658 DDA for preferred ion HMDB0011517 DDA for preferred ion LysoPE(18:2(9Z,12Z)/0:0) C23 H44 N O7 P 477.2858 9.651 DDA for preferred ion HMDB0011507 DDA for preferred ion 2,4,6-Octatriyn-1-ol C8 H6 O 118.04195 1.952 DDA for other ion HMDB0030968 DDA for other ion 2,5-Furandicarboxylic acid C6 H4 O5 156.00585 1.553 No MS2 HMDB0004812 C20450 No MS2 2-Aminoacetophenone C8 H9 N O 135.06852 1.964 DDA for preferred ion HMDB0032628 DDA for preferred ion 2-Furoic acid C5 H4 O3 112.01595 1.563 92.9 DDA for preferred ion HMDB0000617 C01546 DDA for preferred ion 4-Acetoxy-2-hexyltetrahydrofuran C12 H22 O3 214.15692 9.003 DDA for preferred ion HMDB37398 DDA for preferred ion 2-Hydroxycaproic acid C6 H12 O3 132.0786 6.063 92.7 DDA for preferred ion HMDB0001624 DDA for preferred ion 2-Hydroxyvaleric acid C5 H10 O3 118.06295 4.792 95.8 DDA for preferred ion HMDB0001863 DDA for preferred ion 3, 5-Tetradecadiencarnitine C21 H37 N O4 367.27233 8.426 No MS2 HMDB0013331 No MS2 3-hydroxy-3-(2,3,4-trimethoxyphenyl)propanoic acid C12 H16 O6 256.09495 6.54 DDA for preferred ion HMDB0142079 DDA for preferred ion 3-Hydroxybutyric acid C4 H8 O3 104.04732 2.076 94.2 DDA for preferred ion HMDB0000357 C01089 DDA for preferred ion Indoxyl sulfate C8 H7 N O4 S 213.00957 6.065 92.3 DDA for preferred ion HMDB0000682 DDA for preferred ion 4-Methylsulfolene C5 H8 O2 S 132.02459 1.39 DDA for other ion DDA for other ion D-Phenyllactic acid C9 H10 O3 166.06292 6.484 64.1 97.2 DDA for preferred ion HMDB0000563 DDA for preferred ion 4-Hydroxybutyric acid C4 H8 O3 104.0473 2.547 90.7 DDA for preferred ion HMDB0000710 DDA for preferred ion 4-Nitroaniline C6 H6 N2 O2 138.04299 1.657 No MS2 C02126 No MS2 4-Hydroxybenzenesulfonic acid C6 H6 O4 S 173.99859 5.619 78.2 DDA for preferred ion DDA for preferred ion 5-Amino-6-ribitylamino uracil C9 H16 N4 O6 276.10713 1.702 DDA for other ion HMDB0011106 C04732 DDA for other ion 5-Hydroxy-2-furoic acid C5 H4 O4 128.01096 1.55 DDA for preferred ion HMDB0059784 DDA for preferred ion 2-Methyl-5-nitroaniline C7 H8 N2 O2 152.05866 2.837 No MS2 No MS2 8-Hydroxyoctanoate C8 H16 O3 160.10994 7.375 DDA for preferred ion HMDB0061914 DDA for preferred ion (9S,10S)-9,10-dihydroxyoctadecanoate C18 H36 O4 316.26118 9.691 No MS2 HMDB0059633 C15988 No MS2 9,12-Hexadecadienoylcarnitine C23 H41 N O4 395.30363 8.95 DDA for preferred ion HMDB0013334 DDA for preferred ion 9-Decenoylcarnitine C17 H31 N O4 313.22523 7.645 No MS2 HMDB0013205 No MS2 Acetaminophen glucuronide C14 H17 N O8 327.0956 3.862 92.5 DDA for preferred ion HMDB10316 DDA for preferred ion L-Acetylcarnitine C9 H17 N O4 203.11589 1.342 93.4 97.2 DDA for preferred ion HMDB0000201 C02571 DDA for preferred ion 1-Aminocyclopropanecarboxylic acid C4 H7 N O2 101.04772 0.87 No MS2 HMDB0036458 C01234 No MS2 3-(7-Oxo-1-aza-4-oxabicyclo(3.2.0)hept-3-yl C8 H12 N2 O4 200.07976 2.219 DDA for preferred ion C17360 DDA for preferred ion Octadecanamide C18 H37 N O 283.28752 12.736 No MS2 HMDB0034146 C13846 No MS2 5-Aminolevulinic acid C5 H9 N O3 131.05831 1.285 DDA for preferred ion HMDB0001149 C00430 DDA for preferred ion Arabinosylhypoxanthine C10 H12 N4 O5 268.08087 2.928 DDA for preferred ion HMDB0003040 DDA for preferred ion Aripiprazole C23 H27 Cl2 N3 O2 447.14815 7.563 No MS2 HMDB05042 No MS2 Azatadine C20 H22 N2 290.17839 7.659 No MS2 HMDB14857 C07774 No MS2 Albendazole C16 H14 N2 O3 282.10045 13.685 No MS2 HMDB14659 C01779 No MS2 Benzoic acid C7 H6 O2 122.03679 1.954 No MS2 HMDB0001870 C00539 No MS2 Berberine C14 H16 O9 328.07968 5.771 No MS2 HMDB03409 No MS2 Betaine C5 H11 N O2 117.07898 0.909 91.2 DDA for preferred ion HMDB0000043 C00719 DDA for preferred ion Caffeine C8 H10 N4 O2 194.08045 5.6 88.7 DDA for preferred ion HMDB01847 DDA for preferred ion Chenodeoxycholic acid C24 H40 O4 438.29834 9.56 86.9 DDA for preferred ion HMDB00518 DDA for preferred ion Cholic acid C24 H40 O5 408.28797 8.716 82.8 DDA for preferred ion HMDB0000619 C00695 DDA for preferred ion cis-4-Hydroxycyclohexylacetic acid C8 H14 O3 158.09421 8.188 DDA for preferred ion HMDB00451 DDA for preferred ion cis-Aconitic acid C6 H6 O6 174.01631 2.022 88.9 DDA for preferred ion HMDB0000072 DDA for preferred ion Citraconic acid C5 H6 O4 130.0265 1.549 82 DDA for preferred ion HMDB00634 DDA for preferred ion Citric acid C6 H8 O7 192.027 1.55 96.4 DDA for preferred ion HMDB0000094 C00158 DDA for preferred ion 3-Carboxy-4-methyl-5-propyl-2-furanpropionic acid C12 H16 O5 240.09988 8.167 73.1 DDA for preferred ion HMDB0061112 DDA for preferred ion Cotinine C10 H12 N2 O 176.09512 1.887 84.2 DDA for preferred ion HMDB01046 DDA for preferred ion Creatine C4 H9 N3 O2 131.06958 0.936 82.1 DDA for preferred ion HMDB0000064 C00300 DDA for preferred ion Creatinine C4 H7 N3 O 113.05898 0.891 DDA for preferred ion HMDB0000562 C00791 DDA for preferred ion Cyproheptadine C21 H21 N 287.1671 9.951 No MS2 HMDB14578 C06935 No MS2 D-Glutamine C5 H10 N2 O3 146.06919 0.859 64.3 DDA for preferred ion HMDB0003423 DDA for preferred ion D-Galactose C6 H12 O6 226.06891 0.899 95.4 DDA for preferred ion HMDB0000143 DDA for preferred ion D-Malate C4 H6 O5 134.02152 1.168 92.3 95.9 DDA for preferred ion HMDB0031518 C00497 DDA for preferred ion D-Mannose C6 H12 O6 120.04231 0.855 81 DDA for other ion HMDB0000169 C00936 DDA for other ion D-Proline C5 H9 N O2 115.06339 0.953 89.5 DDA for preferred ion HMDB0003411 C00763 DDA for preferred ion D-Tryptophan C11 H12 N2 O2 204.08993 4.976 93.9 DDA for preferred ion HMDB0013609 C00525 DDA for preferred ion Dambonitol C8 H16 O6 208.09467 3.892 No MS2 HMDB0033942 No MS2 Decanoylcarnitine C17 H33 N O4 315.24071 7.917 91.5 DDA for preferred ion HMDB0000651 DDA for preferred ion 3-Acetyl-4-hydroxy-6-methyl-2H-pyran-2-one C8 H8 O4 168.04222 7.547 87.7 DDA for preferred ion HMDB0033129 DDA for preferred ion Deoxycholic acid C24 H40 O4 392.29298 9.681 87.1 DDA for preferred ion HMDB0000626 C04483 DDA for preferred ion Dichlorphenamide C6 H6 Cl2 N2 O4 S2 303.91411 10.098 No MS2 HMDB15275 C07459 No MS2 Diethyl pyrocarbonate C6 H10 O5 162.05277 0.891 DDA for preferred ion HMDB0032873 C11592 DDA for preferred ion Dihydrothymine C5 H8 N2 O2 128.05863 0.915 No MS2 HMDB00079 C00906 No MS2 2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid C9 H10 O4 182.05797 5.09 87.6 DDA for preferred ion HMDB0000755 C03672 DDA for preferred ion L-Arginine C6 H14 N4 O2 174.1118 0.825 92.5 DDA for preferred ion HMDB0000517 C00062 DDA for preferred ion Cerulenin C12 H17 N O3 223.12085 1.265 No MS2 DL-Cerulenin No MS2 Citrulline C6 H13 N3 O3 175.09581 0.874 DDA for other ion HMDB0000904 C00327 DDA for other ion DL-Glutamine C5 H10 N2 O3 146.06922 1.073 No MS2 HMDB0003423 C00819 No MS2 2,6-diaminohexanoic acid C6 H14 N2 O2 146.1056 0.745 No MS2 HMDB0142894 C16440 No MS2 DL-Ornithine C5 H12 N2 O2 132.08997 0.741 No MS2 No MS2 DL-TYROSINE C9 H11 N O3 181.0741 1.958 No MS2 No MS2 3,7-Dimethyluric acid C3 H8 N2 O 88.06363 1.684 No MS2 HMDB0001982 No MS2 Ethyl acetate C4 H8 O2 88.05242 3.282 No MS2 HMDB0031217 C00849 No MS2 Ethyl tetradecanoate C16 H32 O2 256.24034 12.077 79.8 DDA for preferred ion HMDB34153 DDA for preferred ion gamma-Aminobutyric acid C4 H9 N O2 103.0633 0.932 DDA for preferred ion HMDB0000112 C00334 D00058 DDA for preferred ion N-gamma-Glutamylglutamine C10 H17 N3 O6 275.1118 0.955 No MS2 HMDB0029147 No MS2 4-Trimethylammoniobutanoic acid C7 H15 N O2 145.11033 0.931 No MS2 HMDB0001161 C01181 No MS2 Glutamylthreonine C9 H16 N2 O6 248.1011 2.218 No MS2 HMDB0028829 No MS2 Glycocholic acid C26 H43 N O6 465.30926 8.091 82 74 DDA for preferred ion HMDB0000138 C01921 DDA for preferred ion Deoxycholic acid glycine conjugate C26 H43 N O5 449.3145 8.778 90.6 DDA for preferred ion HMDB0000631 C05464 DDA for preferred ion Glycoursodeoxycholic acid C26 H43 N O5 449.31465 8.133 95.4 DDA for preferred ion HMDB0000708 DDA for preferred ion Glycyl-L-leucine C8 H16 N2 O3 188.11618 0.927 No MS2 HMDB0000759 C02155 No MS2 5-Hydroxyindoleacetic acid C10 H9 N O3 191.05835 3.825 No MS2 HMDB0000763 C05635 No MS2 Hippuric acid C9 H9 N O3 179.0582 5.783 90.3 DDA for preferred ion HMDB0000714 C01586 DDA for preferred ion Garcinia acid C6 H8 O8 208.022 1.253 No MS2 HMDB0031159 No MS2 Lenticin C14 H18 N2 O2 246.13681 5.428 No MS2 HMDB0061115 C09213 No MS2 Hypoxanthine C5 H4 N4 O 136.03858 1.519 98 99.9 DDA for preferred ion HMDB0000157 C00262 DDA for preferred ion Indole C8 H7 N 117.05788 3.985 No MS2 HMDB0000738 C00463 No MS2 Indole-4-acrylic acid C11 H9 N O2 187.06341 4.977 93.6 DDA for preferred ion DDA for preferred ion Indolelactic acid C11 H11 N O3 205.07382 6.642 90.5 DDA for preferred ion HMDB0000671 C02043 DDA for preferred ion Isocarboxazid C12 H13 N3 O2 231.10097 5.695 No MS2 HMDB15377 No MS2 Isocitric acid C6 H8 O7 192.02702 1.193 95.4 DDA for preferred ion HMDB00193 C00311 DDA for preferred ion Kynurenine C10 H12 N2 O3 208.08488 3.821 No MS2 C01718 No MS2 L-Asparagine C4 H8 N2 O3 132.05359 0.898 No MS2 HMDB0000168 C00152 No MS2 L-Carnitine C7 H15 N O3 161.10524 0.879 97.9 DDA for preferred ion HMDB0000062 DDA for preferred ion L-Methionine C5 H11 N O2 S 149.05115 1.393 DDA for preferred ion HMDB0000696 C00073 DDA for preferred ion L-Serine C3 H7 N O3 105.04267 0.862 No MS2 HMDB0000187 C00065 No MS2 L-Threonine C4 H9 N O3 119.05832 0.858 No MS2 HMDB0000167 C00188 No MS2 L-Alanine C3 H7 N O2 89.04769 0.86 No MS2 HMDB0000161 C00041 No MS2 L-Lactic acid C3 H6 O3 90.03163 1.38 98.3 93.5 DDA for preferred ion HMDB0000190 C00186 DDA for preferred ion Leucylproline C11 H20 N2 O3 228.14744 1.495 No MS2 HMDB0011175 No MS2 L-Glutamic acid C5 H9 N O4 147.05316 0.88 91.4 DDA for preferred ion HMDB0000148 C00025 DDA for preferred ion L-Histidine C6 H9 N3 O2 155.0696 0.811 73.1 DDA for preferred ion HMDB0000177 C00135 DDA for preferred ion Linoleyl carnitine C25 H45 N O4 423.33519 9.329 DDA for preferred ion HMDB0006469 DDA for preferred ion L-Norleucine C6 H13 N O2 131.09471 1.993 80.2 DDA for preferred ion HMDB0001645 C01933 DDA for preferred ion Phenylalanine C9 H11 N O2 165.07906 3.986 94 DDA for preferred ion HMDB0000159 C00079 DDA for preferred ion L-Prolinamide C5 H10 N2 O 114.07939 0.746 No MS2 C19781 No MS2 Proline C5 H9 N O2 115.06337 1.089 No MS2 HMDB0000162 C00148 No MS2 Pyroglutamic acid C5 H7 N O3 129.04263 1.641 69.2 DDA for preferred ion HMDB0000267 C01879 DDA for preferred ion L-Tyrosine C9 H11 N O3 164.04748 1.952 96 DDA for other ion HMDB0000158 C00082 DDA for other ion L-Valine C5 H11 N O2 117.07897 1.195 92.4 DDA for preferred ion HMDB0000883 C00183 DDA for preferred ion Biotin C8 H7 Cl2 N O2 218.98527 8.5 DDA for preferred ion HMDB00030 C00120 DDA for preferred ion methadone-d10 C21 H18 [2]H9 N O 317.95514 0.798 87 DDA for preferred ion DDA for preferred ion 3-(Methylthio)propanal C4 H8 O S 104.0296 2.926 No MS2 HMDB31857 No MS2 Metipranolol C17 H27 N O4 309.19408 7.047 No MS2 HMDB15345 C07915 No MS2 Monobutylphthalate C12 H14 O4 222.08906 8.456 83.1 DDA for preferred ion HMDB13247 DDA for preferred ion (R)-3-Hydroxydecanoic acid C10 H20 O3 188.14124 8.513 DDA for preferred ion HMDB10725 DDA for preferred ion N,O-Didesmethylvenlafaxine glucuronide C21 H31 N O8 425.2054 7.523 No MS2 HMDB61167 No MS2 N-Acetylvaline C7 H13 N O3 159.08968 0.911 No MS2 HMDB0011757 No MS2 Niacinamide C6 H6 N2 O 122.04803 1.428 No MS2 HMDB0001406 C00153 No MS2 Nicotine C10 H14 N2 162.11573 1.482 74.4 DDA for preferred ion HMDB0001934 DDA for preferred ion N-Desmethylaminopyrine C12 H15 N3 O 217.12175 4.837 No MS2 HMDB13839 No MS2 Phenylacetylglutamine C13 H16 N2 O4 264.1111 5.768 75.9 DDA for preferred ion HMDB06344 DDA for preferred ion Oleic acid C18 H34 O2 282.25597 12.219 84.1 DDA for preferred ion HMDB0000207 C00712 DDA for preferred ion Oxiracetam C6 H10 N2 O3 158.06926 0.888 DDA for preferred ion D07346 DDA for preferred ion Phosphoric acid H3 O4 P 97.97684 0.94 DDA for preferred ion HMDB0002142 C00009 DDA for preferred ion Pipecolic acid C6 H11 N O2 129.07909 1.339 81.3 DDA for preferred ion HMDB0000070 C00408 DDA for preferred ion Piracetam C6 H10 N2 O2 142.07433 0.977 No MS2 D01914 No MS2 Platelet-activating factor C26 H54 N O7 P 523.36398 10.968 DDA for preferred ion HMDB0062195 DDA for preferred ion Pregabalin C8 H17 N O2 159.12596 1.168 No MS2 HMDB0014375 No MS2 Propionylcarnitine C10 H19 N O4 217.13147 2.59 93.4 99.9 DDA for preferred ion HMDB0000824 DDA for preferred ion Pyruvic acid C3 H4 O3 88.01597 1.55 DDA for preferred ion HMDB0000243 C00022 DDA for preferred ion Sphingosine 1-phosphate C18 H38 N O5 P 379.24887 9.167 DDA for preferred ion HMDB0000277 C06124 DDA for preferred ion Proline betaine C7 H13 N O2 143.09471 0.993 No MS2 HMDB04827 C10172 No MS2 Succinic acid C4 H6 O4 118.02658 1.959 93.4 99 DDA for preferred ion HMDB0000254 C00042 DDA for preferred ion 5-(2-Hydroxyethyl)-4-methylthiazole C6 H9 N O S 143.04056 3.684 No MS2 HMDB32985 C04294 No MS2 Taurine C2 H7 N O3 S 125.01467 0.867 90.3 DDA for preferred ion HMDB0000251 C00245 DDA for preferred ion Testosterone sulfate C19 H28 O5 S 368.16572 9.019 81.4 DDA for preferred ion HMDB02833 DDA for preferred ion Tetraacetylethylenediamine C10 H16 N2 O4 228.11113 1.079 No MS2 HMDB0040573 No MS2 Theophylline C7 H8 N4 O2 180.06478 4.968 88.8 DDA for preferred ion HMDB01889 C07130 DDA for preferred ion Timonacic C4 H7 N O2 S 133.01984 0.999 No MS2 No MS2 trans-2-Dodecenoylcarnitine C19 H35 N O4 341.25677 8.192 No MS2 HMDB0013326 No MS2 Trifluoroacetic acid C2 H F3 O2 113.99283 0.797 DDA for preferred ion HMDB0014118 DDA for preferred ion Uric acid C5 H4 N4 O3 168.02831 1.426 92.2 DDA for preferred ion HMDB0000289 C00366 DDA for preferred ion Uridine C9 H12 N2 O6 244.06961 1.886 93.2 DDA for preferred ion HMDB0000296 C00299 DDA for preferred ion Valdecoxib C16 H14 N2 O3 S 314.07255 1.179 68.9 DDA for preferred ion HMDB05033 DDA for preferred ion Vigabatrin C6 H11 N O2 129.0791 1.252 DDA for preferred ion HMDB0015212 C07500 DDA for preferred ion Ascorbic acid C6 H8 O6 176.03201 1.405 No MS2 HMDB0000044 C01041 No MS2 Xanthine C5 H4 N4 O2 152.03339 1.747 90.5 98.1 DDA for preferred ion HMDB0000292 C00385 DDA for preferred ion METABOLITES_END #END