#METABOLOMICS WORKBENCH efahy_20230425_000103 DATATRACK_ID:4001 STUDY_ID:ST002686 ANALYSIS_ID:AN004359 PROJECT_ID:PR001020 VERSION 1 CREATED_ON April 25, 2023, 7:56 am #PROJECT PR:PROJECT_TITLE Molecular Transducer of Physical Activity Consortium PR:PROJECT_SUMMARY MoTrPAC is a national research consortium designed to discover and perform PR:PROJECT_SUMMARY preliminary characterization of the range of molecular transducers (the PR:PROJECT_SUMMARY "molecular map") that underlie the effects of physical activity in humans. The PR:PROJECT_SUMMARY program's goal is to study the molecular changes that occur during and after PR:PROJECT_SUMMARY exercise and ultimately to advance the understanding of how physical activity PR:PROJECT_SUMMARY improves and preserves health. Preclinical and clinical studies will examine the PR:PROJECT_SUMMARY systemic effects of endurance and resistance exercise across a range of ages and PR:PROJECT_SUMMARY fitness levels by molecular probing of multiple tissues before and after acute PR:PROJECT_SUMMARY and chronic exercise. This program is the largest targeted NIH investment of PR:PROJECT_SUMMARY funds into the mechanisms of how physical activity improves health and prevents PR:PROJECT_SUMMARY disease. The MoTrPAC program is supported by the NIH Common Fund and is managed PR:PROJECT_SUMMARY by a trans-agency working group representing multiple NIH institutes and PR:PROJECT_SUMMARY centers, led by the NIH Office of Strategic Coordination, National Institute of PR:PROJECT_SUMMARY Arthritis and Musculoskeletal and Skin Diseases, National Institute of Diabetes PR:PROJECT_SUMMARY and Digestive and Kidney Diseases, National Institute on Aging, and National PR:PROJECT_SUMMARY Institute of Biomedical Imaging and Bioengineering. MoTrPAC Steering Committee: PR:PROJECT_SUMMARY Wendy Kohrt, Chair, Russ Tracy, Co-Chair; NIH Program Manager, Concepcion PR:PROJECT_SUMMARY Nierras. Euan Ashley and Matthew Wheeler are the PIs for the Motrpac PR:PROJECT_SUMMARY Bioinformatics / Data Coordination Center. PR:INSTITUTE MoTrPAC PR:LAST_NAME Ashley PR:FIRST_NAME Euan A. PR:ADDRESS 300 Pasteur Dr Rm A265. MC 5319. Stanford CA 94305. USA PR:EMAIL euan@stanford.edu PR:PHONE (650) 498-4900 #STUDY ST:STUDY_TITLE MoTrPAC: Endurance exercise training study in young adult rats, Rat Brown ST:STUDY_TITLE Adipose Powder - Untargeted Reversed-Phase Negative ST:STUDY_SUMMARY The goal of the endurance exercise training study in young adult rats (internal ST:STUDY_SUMMARY code: PASS1B-06) was to perform exercise training studies in adult (6 month) ST:STUDY_SUMMARY F344 rats, and from these rats collect as many tissues as feasible in order to ST:STUDY_SUMMARY provide high quality samples for detailed analysis by chemical analysis sites. ST:STUDY_SUMMARY Tissues were collected from 10-12 rats sedentary control rats concurrent with ST:STUDY_SUMMARY the collection of the 8-week training groups. The 8-week training group and ST:STUDY_SUMMARY controls were from the same cohort and same age at euthanasia (either 8). For ST:STUDY_SUMMARY the older age group, an additional set of controls (n=5-6) were collected with ST:STUDY_SUMMARY the 1-2 week training group. Rats were either sedentary or underwent an exercise ST:STUDY_SUMMARY training program. Rats were exercised on the rodent treadmill 5 days per week ST:STUDY_SUMMARY using a progressive training protocol designed to exercise the rats at ST:STUDY_SUMMARY approximately 70% of VO2max as outlined in the Table on the next page. Training ST:STUDY_SUMMARY was performed no earlier than 10:00 am and no later than 5:00 pm over 5 ST:STUDY_SUMMARY consecutive days per week. Training was initiated with the treadmill set at 70% ST:STUDY_SUMMARY of VO2 max (see tables) and 5 degrees grade for 20 minutes. The duration of ST:STUDY_SUMMARY exercise was increased by one minute each day until day 31 of training (start of ST:STUDY_SUMMARY week 7), when a duration of 50 min was reached. Speed and grade of each training ST:STUDY_SUMMARY session increased in larger increments due to treadmill parameters. The highest ST:STUDY_SUMMARY intensity and duration of training began on day 31. This intensity was ST:STUDY_SUMMARY maintained for the final 10 days of the protocol to ensure steady state had been ST:STUDY_SUMMARY achieved. If any rats were unable to perform at least 4 days of training per ST:STUDY_SUMMARY week they were removed from the study and euthanized. It is important to note ST:STUDY_SUMMARY that the starting treadmill speed varied depending on the sex and age of the ST:STUDY_SUMMARY rat. The initial and maximum speeds were based on VO2max measurements obtained ST:STUDY_SUMMARY during the pre-training testing of the compliant rats. Rats assigned to the ST:STUDY_SUMMARY control group followed a schedule similar to the training group. They were ST:STUDY_SUMMARY placed in one lane on the treadmill for 15 minutes/day, 5 days per week. The ST:STUDY_SUMMARY treadmill was set at 0 m/min at an incline that corresponded to the incline ST:STUDY_SUMMARY being used by the training group. ST:INSTITUTE University of Michigan ST:DEPARTMENT Biomedical Research Core Facilities ST:LABORATORY Metabolomics core ST:LAST_NAME Burant ST:FIRST_NAME Charles ST:ADDRESS 6120 Brehm Tower,1000 Wall St., Ann Arbor, MI, 48105-5714 ST:EMAIL burantc@med.umich.edu ST:PHONE (734) 232-0842 ST:SUBMIT_DATE 2019-09-19 ST:NUM_GROUPS 65 ST:TOTAL_SUBJECTS 50 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Rattus norvegicus SU:TAXONOMY_ID 10116 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - CS00000MP-01 Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- raw_file=20191113-EX00979-A003-IN0028-CS00000MP-01-N.zip SUBJECT_SAMPLE_FACTORS - CS00000MP-02 Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- raw_file=20191113-EX00979-A003-IN0028-CS00000MP-02-N.zip SUBJECT_SAMPLE_FACTORS - CS00000MP-03 Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- 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#SAMPLEPREP SP:SAMPLEPREP_SUMMARY See SOP SP:SAMPLEPREP_PROTOCOL_FILENAME MiCAS_SOP002_Sample Preparation and Extraction_v3_20190904.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1290 Infinity II CH:COLUMN_NAME Waters Acquity HSS T3 (100 x 2.1mm, 1.8um) CH:METHODS_FILENAME M004_A1B1_0p45mLmin_20min_MS1_neg_WBsensON.m CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100% methanol; 0.025% formic acid CH:FLOW_GRADIENT Linear ramp from 0% to 100% B from 0-10 minutes, hold 100% B until 17 minutes, CH:FLOW_GRADIENT linear return to 0% B from 17 to 17.1 minutes, hold 0% B until 20 minutes CH:FLOW_RATE 0.45 ml/min CH:COLUMN_TEMPERATURE 55C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_TYPE QTOF MS:INSTRUMENT_NAME Agilent 6545 QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS See SOP protocol MiCAS_SOP004_Data post-processing and QC_v2_20190904.pdf MS:MS_RESULTS_FILE ST002686_AN004359_results.txt UNITS:peak area Has m/z:Yes Has RT:Yes RT units:Minutes #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples CS00000MP-01 CS00000SB-02 CS00000SB-03 CS00000PB-01 CS00000PB-02 CSMR80012-01 CSMR80012-02 CSMR80013-01 CSMR80013-02 CS0UMRA01-01 CS0UMRA01-02 CS0000OP0-01 CS00000MP-02 CS000QCMP-01 90585016906 90252016906 90229016906 90280016906 90449016906 90420016906 90422016906 90439016906 90571016906 CS0000OP0-02 CS00000MP-03 90217016906 90444016906 90423016906 90283016906 90581016906 90265016906 90232016906 90251016906 90254016906 CS0000OP0-03 CS00000MP-04 CS000QCMP-02 90289016906 90412016906 90281016906 90567016906 90564016906 90421016906 90267016906 90225016906 90578016906 CS0000OP0-04 CS00000MP-05 90430016906 90248016906 90222016906 90576016906 90450016906 90237016906 90410016906 90258016906 90266016906 CS0000OP0-05 CS00000MP-06 CS000QCMP-03 90239016906 90426016906 90559016906 90292016906 90441016906 90416016906 90227016906 90587016906 90560016906 CS0000OP0-06 CS00000MP-07 90406016906 CS0000OP0-07 CS000QCMP-04 CS00000MP-08 CS00000PB-03 CS00000PB-04 CS00000SB-04 CS00000SB-05 CSMR80012-03 CSMR80012-04 CSMR80013-03 CSMR80013-04 CS0UMRA01-03 CS0UMRA01-04 CS00000MP-09 lactate 1310706.53996364 12847.93529 12336.69293 30700.70045 29185.66582 1171020.24665675 1146285.0658106 934454.048878552 911315.438871077 945263.85337565 950551.114516563 304522.79658276 1244518.13260951 1170367.71265003 1028518.69035283 1230564.80206622 1379811.79679214 1301074.37385307 856007.547501494 1662809.12405818 968325.219845814 677789.462001146 1037679.47473911 277569.687776936 1127498.26743512 1012615.83036926 667942.969325934 1559745.13626462 1686902.44071513 1268459.14866942 2058633.09994372 833352.147004494 2149877.8921573 1509072.72301567 281142.557961573 1126980.84994006 1146547.25584607 796176.053032107 1222197.35038458 963643.718482706 1641310.97200662 1200646.9234709 678931.181340718 556862.751922297 761573.883316933 1272650.39307345 278837.444653757 1095493.32904427 1228794.37483231 866956.594826177 1208423.65323595 1074469.07774439 1038854.27175159 1804919.13625215 1185436.05071115 1214352.57590669 2520267.43884108 258869.696811405 1172857.89667276 1097327.51949193 717294.988068049 1019296.70706282 995212.514785015 714483.857050133 1667850.07320897 1429612.53491881 825872.887106046 1009768.4043352 1422036.63510997 274993.319192904 1141776.11898651 1292241.26695675 262776.678481121 1098303.41089571 1093066.5726853 26923.68111 37245.99538 7218.263557 9959.725732 1049231.43075793 1036521.05640434 915497.473810912 880228.911942982 885624.145888167 858106.245364288 1180587.83965508 2-hydroxybutyrate 143752.915206297 nan nan nan nan 258566.594488477 260075.68452385 231086.253361611 238372.510078087 93160.3097884637 91069.3642648221 74435.6513732653 135478.03343661 141772.344637351 147077.864490756 159318.429029552 148751.231515245 87225.2769275072 87856.3160925738 126778.128343975 118015.252226319 104234.934584148 128633.710384427 70278.9394239126 134479.054386883 157473.284567211 82759.0356749283 95783.3536610765 221938.622425484 158674.307882918 107455.970642557 94519.6019381433 189495.664266456 161462.640602347 68095.7204209484 133554.223055023 131043.980703085 88456.7997177803 64966.4312932799 64315.3204165759 169290.472040881 175352.083623488 111489.941688803 69597.9231703715 106263.318379072 156712.503526897 71006.2404962799 133815.16914952 99093.0484006409 96021.7089888491 121864.329548765 118712.785306474 98333.9649022153 91458.8379512507 159256.830107546 75367.0580091858 321010.599836874 71752.9824353343 130106.619240433 136131.539175429 54583.6742855244 109796.872181581 91066.0715270821 78431.7657669914 141485.502400842 119626.264933383 37736.856714616 158509.614122428 132495.611033575 75685.3108247682 128024.748045911 111258.748198739 71560.8050156167 121644.548965047 129929.615992526 nan nan nan nan 256767.942681444 250479.497008723 222665.838450796 210696.602424302 89933.5768068042 83718.9414935753 129786.430712486 3-hydroxybutyrate 100023.789731509 nan nan nan nan 45194.1185179236 44562.1968967082 24573.0462320467 28661.1075385499 35596.7494596642 35026.5850841389 57786.3670436661 96095.3273632173 101272.900440526 172132.6789751 159905.241020656 41143.3319232149 59351.1870960328 46090.2553137576 124031.407226575 31633.4471526487 51663.92929389 133568.517576499 59452.286375378 100332.933493304 26904.2110456561 42077.437566018 53094.0485805848 77197.0923471272 186487.443103963 91697.1636214645 24872.3823681572 171274.224093823 170670.791449058 56752.4491556523 101034.380497287 98146.6476585971 38355.5166928251 64972.4272034067 36242.9400895248 193597.062547971 183680.039874848 32141.7964614619 25540.9093927358 30711.6409638294 176262.122220795 57641.9136816936 101048.843499445 54918.6683296034 135785.602567776 47561.0349840102 229513.027615895 56842.1241844112 26545.7978434911 167962.122511154 87443.990505627 344534.096661811 60832.3122384222 98744.9060690499 103115.125325027 21878.7420579402 36595.0910623725 173316.589134782 35758.7777780192 34576.5032055052 110794.945219836 21818.7823864467 231716.478378148 128680.996693896 57743.1239724433 97170.6915757251 106537.007309617 58298.6185454307 100729.589135989 102227.876902992 nan nan nan nan 39828.9219925168 41733.4373627034 25814.7505739828 26767.5574421993 32668.5676191054 33362.3885758896 96236.6810186908 serine 21645.4433611831 2971.239588 2781.474602 3773.381275 2754.200318 31227.0059766953 32493.707597807 33503.9101536907 36391.2076523265 43385.6933784185 45673.4217065867 15707.2606625409 22952.9069843626 24070.0981859524 25725.6462019296 38384.3717987312 26084.854421459 32983.9908937798 24561.2707741907 26937.9157619018 32864.9805291139 37336.8383832585 25261.0169360454 15636.800065459 22919.7539342764 28049.4495390865 37330.4939892519 20002.5618310667 19909.2254281796 30551.2563027684 35339.4972614678 36343.4389228088 24213.420042389 24776.1546853523 15215.7245061804 23569.0947560059 23378.6705315881 37432.7206129788 27000.3433432032 30141.4227655115 26961.5011096888 30375.9501921442 33117.0293128843 53861.095502943 43241.959736611 22930.2264916046 15064.2356544487 21060.445941598 18519.9689171769 30503.5999808014 26240.6764833465 28843.8592166757 24553.8955857655 33343.5937475886 28706.954490801 29005.6158440757 27485.0246663799 15167.4621043014 24038.9759165148 22797.4166921872 36733.699987305 27810.427760353 34412.6747891694 34574.8269195863 20536.4092223453 30055.9225050782 24650.790021383 23572.3827457581 34966.0298717478 15138.8598233232 22253.2657820505 29529.123520426 16044.8752971976 25370.102944548 23980.2654808684 1601.411896 2363.769206 833.3395481 845.2651045 28030.7369614672 29550.7460440426 32501.4071541859 28599.4418893242 42520.3972907499 39836.3086326953 22892.1119842022 maleate 508000.056775248 nan nan nan nan 221978.263096026 199859.899221374 257689.819158473 256722.30000172 161505.19213399 172366.679964399 75301.2200572349 558642.409551167 583044.653741865 643774.302804356 500344.111388787 466518.597464092 550644.937141652 604440.155780228 693779.913470483 473228.840201134 467510.04632047 746663.324233609 79627.3064218033 528676.498625558 365689.097908196 407787.865953019 383344.057644308 423199.3557309 605429.308350948 898536.338444411 410555.251195557 644758.286653165 772857.7639796 77883.055995809 537191.533221844 514447.324593194 425128.039635306 533886.973149572 691738.234554509 785304.610245047 674301.698882813 513475.25238559 235971.851650867 551052.6054488 645773.235682136 76220.9316065758 512138.760665176 402864.73097543 483528.108840634 692198.272838377 491088.141026242 379947.903009334 568018.826702058 710090.822367131 254880.10237948 2522562.53890194 77235.2022722872 459852.988378104 433204.195216643 437821.713476023 420555.435912084 479741.437056041 558308.254334832 579305.399620361 674710.218831293 483244.983701227 632019.34968457 570239.554356357 71684.1436911051 379979.223328981 610675.75233937 71526.976178594 384239.158693644 360082.558079106 nan nan nan nan 183535.293257862 164745.754125647 247740.808083959 192567.326835026 93416.4283580488 92090.9073041592 328307.162188009 succinate 489899.814134456 nan nan nan nan 216958.996421891 208430.519430826 192518.498892403 291700.298086456 216013.155258504 184877.906803574 166750.100387493 487232.874783621 491595.573264656 677544.7992809 1610997.16397285 687263.062614098 1237504.21348251 359518.448995587 1298753.80542136 471485.698835913 524740.943037613 520597.337488059 172417.523318799 473475.213309963 985137.65886067 299713.290087594 422084.026540373 442987.910192962 497873.914465874 1925399.38820969 606259.478952983 1219995.71874998 626059.481991942 145170.884583212 462001.837615823 506918.499407969 696818.14045321 704576.325992572 451420.299582172 828137.27973418 537953.806022682 553290.447487082 592373.141094962 410632.32666776 760577.577042543 162262.598054424 398669.671374626 474404.244364643 712281.295712589 656453.845254827 863319.888976226 545948.680151016 994233.573629971 796338.573857904 1344919.52671342 413017.616451644 147841.35369672 484296.556594836 458481.40963895 638109.092004791 469461.757279819 560575.642784084 387465.185294478 315569.266854425 899297.453147969 752723.3348808 368424.307871272 958318.424953432 144525.939575116 513910.647016572 781150.624141694 140214.136019406 529716.473899224 378525.80692168 nan nan nan nan 178258.644042357 185287.285069669 176687.084912355 nan 79202.0175194844 143208.025542557 513786.918403061 threonine 5301.94004244769 nan nan 8757.555532 9344.161573 9110.52858130072 9579.34630166373 8064.45041544091 10635.1550599978 5855.155483601 6992.47960614859 57710.6167210441 5039.13599841023 4691.52260927768 5273.05440506915 3937.15279638409 5083.72548419043 4262.6614794498 5392.78602584846 5094.81206249443 4516.01650678424 3668.02990884117 7400.8180871181 36129.132542488 6368.5967824905 5541.77643005581 5626.85194345731 12079.8691466224 11316.9066486764 6613.11466166277 5737.51099223388 4798.21628605441 6501.208807667 4918.35305963701 50844.9558708665 5535.07700867431 6965.62938220063 4629.65139161273 4146.51930509163 5627.5250330133 6810.96699770559 6514.38620347374 4769.23295248154 4837.44501608514 6324.92401514488 5442.86770201631 48681.027544467 6056.31604834782 7488.32338516678 3251.51120602404 3777.60255105202 4493.91995580275 3366.43111578061 4527.71568865828 5060.84527392573 3229.08839642887 4235.10088322316 38552.9670486066 5367.21479181944 4758.83597064982 4004.8111680505 5212.07823795542 5768.12669371949 4408.7631799608 9101.58933011915 5689.52884581553 7119.17152901563 6380.74086210102 6197.76405950361 43130.2594870684 5485.87267859962 5940.48141725061 52987.553956404 5299.99225641757 5860.63330961493 7742.580185 5198.571664 nan nan 7962.57738395389 8385.18175890463 7839.60158953564 8081.42970570656 6012.16356584846 5184.294832854 6383.99742944887 taurine 11460449.9492034 182973.6709 138112.6102 99788.46951 62331.38872 5189228.87915627 5511849.32227622 5231554.99785765 5740991.66757936 7970392.55409333 8947406.81058746 5255994.56656071 11483808.0690989 10800851.7786743 16251809.1797748 32100174.7091926 7663481.4931946 14728975.1126881 9740453.52010706 16341890.5453659 15669317.7183037 21064765.9094839 10159619.0890442 5560873.17174455 12447315.6644393 11718082.7963918 12480168.4950805 5754409.8499615 5211481.87029984 12576756.5043907 22516648.3142879 14237511.7592796 9404882.51975599 14009476.9390987 4908352.32600941 9530145.77857889 11986727.3463094 21294194.4323427 26002899.810703 8573262.92219911 9570229.41055994 15047254.9241227 21777519.9650927 19383468.8858489 16771250.144286 8146186.50710785 5216116.92784843 12674734.4459285 5701911.91052315 29384930.8508515 17474824.9416481 16368909.6232543 9364312.21571594 9815629.61495995 19232656.6646178 19842217.2982629 13314551.8104732 5445356.50313064 9668949.48219326 12071155.7541775 18152226.9071208 11661843.9290226 17951678.9844982 18037069.0297695 5984266.48221286 12802587.1089635 15377906.1164766 11927068.3389034 13589714.8918588 5613563.95223517 9622823.06633972 17404851.909759 5227046.65004121 11766603.6679923 12524880.0091561 18647.22713 57610.64871 19214.27752 19508.81448 5230722.91742174 5036440.88105511 5842226.54327167 6006419.51598978 9773004.65565488 9200208.16032041 11836696.815477 3-methyl-2-oxovalerate 13378.4538027736 nan nan nan nan 50829.4100270278 48350.138455016 24410.1813889747 25357.2830316134 4597.93739844167 5411.92429651933 682.709664267463 13193.6035212936 12760.7719299893 12780.6721978024 2830.68128350984 2383.67917081418 7439.08022703224 8614.89481058653 8025.63195525141 5829.40702397288 7214.26962512775 8853.99665692244 806.733163193626 13733.9031615252 3083.45017267742 6707.70210481195 15071.2967720077 10945.2615684759 17434.617056681 13914.864549105 4353.25151022628 8110.64376074696 4103.75172241169 701.291391434321 11626.5057196919 13563.2544458027 4811.08519599269 8690.83758844933 6035.23406916972 31438.3638987659 15322.3584770709 4265.1870647892 1772.24016113569 4388.59523837411 16474.5860011553 574.793292881313 13541.3435267052 17383.427494298 5119.04987976617 5270.64165796003 5307.68096630705 10284.9498246577 7127.99444993693 3688.71248631224 5486.36693477534 1189.50257160839 621.939242304662 12882.3976574738 13086.1554784646 5398.60750403449 9242.67895380166 5142.41136685947 2479.21608975779 10483.6793169511 7644.11315850621 4136.67676234215 21150.8370020974 7511.3050739072 341.105128906305 10800.0282831348 9870.55112207151 670.859016714169 13122.3058123543 12112.0953385459 nan nan nan nan 48957.9894164523 47168.4342671504 23438.698893546 24963.7266761134 4534.8993363772 5023.82373622608 14991.0860038944 ketoleucine 19594.5699451667 nan nan nan nan 66688.7615750876 64697.3295887338 29746.0674022841 31640.8591629602 5185.71996594092 4491.21896479374 728.823291144856 18723.140943054 18659.6973107478 16652.9029088601 2358.13675915353 6753.53764497983 6744.58476810657 8868.31313262801 9582.14184351628 6702.4765152986 8685.47905787489 13398.0355568055 808.95424682539 17496.9642181038 1860.33412413232 6394.19640634924 16759.0099016007 12682.6838139964 21504.881392288 15812.1113285332 4111.84196579797 11942.5285440696 7428.51257182935 888.572322131082 17665.7150171727 20535.4071103617 4176.19496414693 8127.38613971713 5253.81449140986 54569.753065465 21037.9793573948 5260.15877523727 1426.51654691622 3691.94866498739 21504.891058536 632.634946172574 18484.4116119919 21600.3776346954 4490.19818799864 6028.82331107609 5329.20578973523 10556.034341991 7365.55584480252 3753.51524522182 5971.70374586664 17878.5840115614 784.379524338446 19340.564660896 19009.2439144041 4029.50086569813 11546.7440762147 5781.25253439183 3185.09843295149 14045.6313043041 11278.4776620755 4348.55877861921 33108.9292714407 9702.64620070367 652.313600234089 19203.5658536691 9504.96966399258 732.212512743318 18703.3418566204 15832.6724553239 nan nan nan nan 62605.3728517831 61969.8701165501 31555.4219220878 27359.8062878224 4659.55914238157 6065.10677305847 17858.0831703756 glutarate 9658.19357986279 nan nan nan nan 7355.58224355204 6685.95529019527 9151.23164939167 10935.2498688227 19832.4062245593 18392.3176026415 31337.7908800718 10450.7847788467 11146.6409686147 34676.1265634133 3168.03081967546 16734.2441579628 nan nan 10472.1582344723 554.551531842257 3965.18265445992 18443.1202517783 30437.1849019617 9128.73056117668 3461.55027419509 1145.09647308234 11304.992874799 19463.2428222346 2662.22687506375 40873.8167268092 1235.60146656974 14669.6882576497 30703.8639588876 29267.130547915 8898.86240222236 11158.0857821735 12278.0582415566 537.806327081678 2524.66819153428 13227.6092510247 3737.87855011303 406.40014978308 19661.993745319 4171.16824006449 3305.41509663109 27541.3667696818 10309.6431520828 9299.75585675999 5759.80854606998 3470.93706133441 2656.11851007101 403.08914915005 11169.6345316882 1475.01011982287 13959.1515914452 23912.9010456453 28258.5828983875 10332.2183183589 10755.215599651 121.441768736527 1053.58308239784 3839.32286457843 10675.6495106967 1666.41928209 33740.9499750035 810.93809651086 3223.64579519181 3616.42250286661 26740.1912032433 10054.5292478372 21677.3788169764 26955.8399855785 9905.59736651448 10632.9668303748 nan nan nan nan 6363.53853649543 6613.86535055136 9581.98636134593 9564.65590827951 16770.243580414 19118.7496507554 10530.6489881897 aspartate 52554.9265620878 nan nan nan nan 22089.0908506068 20602.2355734162 35612.1308358261 36270.3866183902 47459.1072626856 52773.918609926 18528.1972293639 55659.639240725 48409.2118597437 64502.1510538321 44466.5108697332 31730.1118921597 35057.6519824914 43525.737061365 58118.8987604059 35892.0425669435 42694.4682982721 57123.4607525696 23166.0317982867 46278.8434287693 52393.1863746495 29462.5943035422 30084.8124093336 40768.5077878046 56125.0555971345 59929.0308998838 41094.4529177628 42670.7544137921 63606.6376999938 22088.4958260366 49703.1445642032 52291.8839608377 36388.4559777237 42948.1656604512 38941.0556355385 54079.3015571607 60950.1013773473 40426.041213074 21040.4187770368 38187.3312729101 45448.3125363618 22878.060598667 50216.0484073098 29240.3610087308 64415.8433678117 63255.4585447793 59762.5133046971 40544.3958918955 26878.5531229407 50700.622023797 62330.6560063577 310597.43615396 23724.5868894875 54162.3696385241 59675.6971330266 27636.1829652059 28170.0929772542 48613.9716304519 37907.0125347711 27216.8908570415 60518.8200531616 50374.6384442095 44841.8298980157 69027.4804209867 21466.4891313049 47419.0412528722 67002.3214266436 22263.0496112205 44623.7235755984 56126.1405928121 nan nan nan nan 19081.6790211048 18841.5562151828 28643.8237744876 34165.9474294018 42377.6408599529 43879.3468969522 60374.3462014048 malate 205315.838148363 nan nan nan nan 24778.3463047717 28445.2696754385 22618.1799757824 18576.4047639851 37370.3918936268 46021.0561376779 134715.103078563 202760.993515404 204727.950754082 246161.04522687 159428.402581324 234228.356539021 203267.157501256 190892.159007041 278580.926045143 156294.76926386 117742.985787859 247833.274781638 140446.908994621 188520.498471949 123794.607867036 147827.59149861 231965.164050548 263576.543936464 248641.476670151 343589.037204978 159704.046910876 321359.802293905 306062.444580837 143169.549209852 252463.008300717 207929.907804838 141924.652176784 198826.139294576 260407.649902826 328645.07674463 276376.651080864 151315.691233645 83294.9654434634 169257.466703708 269868.646909466 121760.513881456 203296.26170278 226514.122275736 145901.923903079 224810.58294989 173537.356136934 148778.799678722 231490.125169763 241987.82364733 144525.197757717 539396.183873955 132605.013314194 206216.801302968 161589.076193733 136850.330752393 180911.659772191 185958.906290259 181302.053221574 309644.562998481 294182.509303203 158083.221089525 255532.293889374 224466.054646124 132464.385063649 166920.086442486 251412.326298769 131258.314008524 181944.279246143 162372.44603782 nan nan nan nan 28036.1663344665 26370.2202290098 25182.9205967158 17632.0369810225 39899.9381841339 37306.1684163525 161817.169190342 glutamine 244499.830947071 9503.751174 7478.359368 4240.853446 2407.264941 104588.568894165 114731.615814083 123228.760838415 129639.801967758 95479.4722634096 104839.745415235 74734.9588887108 249350.741168978 338243.582979958 324706.427550893 206706.430956404 204181.211023958 230497.711635579 207388.478300393 321274.948679175 211438.554271114 265566.12087235 243443.015830872 76831.5601980552 266890.461550161 186734.458771395 161727.055075541 304648.032807751 238241.367910056 287363.355211323 325082.48882295 195700.113959985 273589.015129404 240543.120404043 74534.4364790529 284962.783186234 249361.75582595 178534.115255943 277160.054576411 151528.238397409 364828.010132281 311750.543746566 304838.22009994 92297.9474866435 143087.119573108 310811.594483565 75173.1439519605 293550.697982356 241317.912279702 337417.031862192 230415.971272622 239128.350918001 341462.102936824 256874.022363844 207652.856603862 252695.923312995 413710.515152766 78916.3326319646 251959.308838149 265827.579786137 295675.957041916 200392.790392153 227458.530465085 256796.26737725 242630.911965431 337056.543360757 158921.531650749 414833.789528135 270479.750486829 78708.2122005668 260475.043417485 416772.736058904 75408.6061865391 296006.350855811 242309.111262041 1604.625069 3234.419152 1403.829987 1411.459038 146107.288343907 124000.833578174 127113.205144743 130719.673299693 112235.435711011 105204.325909309 248677.363175792 glutamate 310375.322871139 11396.06558 8063.367863 9606.043868 7122.307176 154559.780099606 149230.417090586 216423.886078146 214097.540156204 213782.259960083 216125.535616979 161122.145434324 279989.670903362 291593.062293509 386485.388990053 661303.644017344 204402.012129105 462945.146836761 275206.790716334 471651.720637132 254025.569393617 290874.25427803 274858.698227234 121254.336565471 274671.368733618 505421.43334873 130584.768937224 141848.107329425 209015.618537787 235949.04253255 779645.840391865 305701.838052943 374087.845970062 315565.620655163 142454.503377033 256656.82741183 267996.550712462 293412.63435853 353728.873217288 407823.570962335 274792.377198737 272120.704417703 318996.137158298 163481.159475027 434691.847200681 235059.356849257 132128.986218201 262648.784848352 122676.950242429 386947.529440381 456167.480603714 387788.719277687 198339.730046545 205722.819295223 312234.841800321 522229.453526632 1025953.56807314 135338.38401555 279351.36343615 250005.770887135 220514.785349485 154465.764462296 397956.199668252 208672.527908973 154700.464346809 390230.531701899 432540.228103758 257002.166066412 533819.6365885 130784.432571521 249257.999755482 436600.570916162 139545.097218054 270415.262727204 261343.965550836 868.7794388 1970.705734 418.9980504 596.8286393 128781.337244186 128252.759337786 196436.041837214 184875.515898965 180593.685661766 177647.966902431 276483.263287839 histidine 101991.589033901 nan nan nan nan 41436.4132329994 42656.6557282871 50880.0899960575 49847.0065271888 23631.4846848834 22238.8018418003 63065.1869116162 102914.177521168 107789.003661474 72183.1025151531 50598.2534065979 103152.271135229 44186.1126550108 111279.825691161 115940.192668178 60389.0086129177 52424.4166318689 138831.045937734 60653.4766183514 107570.265307824 40342.1496066925 114268.883144843 198240.135764182 213237.104026614 136818.194938581 79330.3882294362 54030.2953157472 161593.999920938 95985.6146096378 64637.9284388731 110225.857412347 105329.497937532 45145.5170110913 82223.7850001281 72885.762454879 136673.180999495 117395.79050683 51388.9037039651 39785.6905253647 46784.1172063976 138664.486029185 64474.6314017011 102495.119775386 187535.65041009 57177.3035462132 44675.0506551325 65777.2780375005 128855.356592002 90287.6946958039 78965.4670221808 88052.2363712253 94386.6953469236 57793.0202479188 92851.4801047874 105377.055445424 66549.8402182132 108348.978905316 92419.3225154267 36510.3422172992 172363.051063785 121751.021749282 36726.0131105297 102126.931828642 133539.374106967 65399.9744834616 102794.041156298 86724.4895862617 62928.480455581 109156.624793147 109325.306120245 nan nan nan nan 37557.2875787324 36611.9080305793 47491.2300441288 46200.3565434759 21713.3417980846 23787.2727912002 104310.299262708 FA(8:0-OH) 8183.41060502234 nan nan nan nan 9957.39699749627 8862.63867312232 12935.5337105887 13209.6061464093 4625.29649067645 4538.76317368783 8171.60590830573 8389.0907045248 8458.25033729251 4648.59884652631 7579.00107913263 4080.92980863704 4531.07558023546 4601.50439455993 7061.15326792731 3541.48432813064 4222.2594742024 3697.20903753962 9511.97529536261 9070.67086361326 4102.56760825809 2467.01991169425 4453.57174411306 3773.33554260522 4589.97964558129 8378.5812346826 3513.69725347702 7547.70656683081 4334.63756031836 8751.66827298735 8038.20065445503 7327.49866002203 3484.56517659756 3609.53482076587 3411.19364009531 4364.6559313373 5456.00154323583 4572.03832437565 3225.07324473828 3750.56915325162 5414.93200285949 7680.91982425764 7898.44532468745 3050.11121545177 4504.43400303975 4330.64101759634 4753.12927282285 3768.15789800911 2882.7715079441 5299.917321937 7469.07644957483 5995.61349680415 7732.5720297189 9479.81696999108 7846.27451611565 3274.60168595834 3496.53234130257 3458.03243485694 4341.01775908684 4179.02985874214 4628.66163876533 4012.37608426 4868.17414654522 5231.28835874051 7628.112412895 8993.91451362854 4625.3476236488 9773.86576294084 8284.29718190169 8729.97044274604 nan nan nan nan 7837.62559002714 8983.12323961924 13135.3365621029 12437.1480579735 3559.41551908915 3881.45838116845 7857.9965049083 S-allylcysteine 403591.946679264 nan nan nan nan 36662.124865881 39496.2395038239 128210.994013927 130925.410115672 40436.4325084742 39873.2763410763 nan 414818.353113408 423704.014870141 447546.319071334 417918.968334811 293832.33932168 296254.757400183 389663.205920773 626777.663222924 341843.329665238 186594.540047882 393629.003825589 nan 422923.366827861 428156.254438783 93328.5362559225 208591.07790148 235880.902074647 414646.878494259 487279.660563642 292892.672922823 480899.592670751 684408.508785646 nan 416896.180047892 414190.429933798 206608.914751625 430551.700174002 323513.604132678 390562.063377575 456849.691663222 420689.997484323 98787.121938801 332896.543419103 425181.961654073 nan 402948.940734477 162805.159254881 327379.623911081 979297.013252802 432172.616294582 234301.921347319 228406.450976556 943769.972253563 498620.544922313 893288.617859219 nan 406241.55667435 401499.112545994 273141.987784094 223877.050168003 394333.429385241 396518.775913503 266348.234287248 514677.118816486 471185.209190055 365455.54936763 310794.209002995 nan 398911.90604569 530527.921056216 nan 399869.39570612 397554.816681808 nan nan nan nan 29760.59016375 29792.2989415369 109080.06563279 108142.51886977 30295.4762477085 31615.4613335648 397572.586095646 phenylalanine 1062787.37502024 nan nan nan nan 553362.601465755 554717.422439342 734292.440448496 740759.685700855 573322.007747038 579379.208601156 188069.025170066 1038716.0685795 1062074.78742304 1025314.66238105 984686.569306375 750341.386498432 710956.844726549 1172530.08879987 1223696.48253037 975168.002562569 1055484.68675576 1192605.36471666 190676.22240548 1084693.98540534 838195.677682607 672837.065605236 1049657.09640087 1086438.66852639 1509553.36078089 1412061.19493445 634198.14108063 1264790.98004461 1206656.10004709 189493.520157824 1077428.28269623 1035832.68867244 713276.670805724 969783.200001653 781646.618391208 1230593.96530727 1295430.32042571 848704.211767956 349445.136287186 770886.319664557 1122293.49294246 192421.521100886 1070671.56817689 936204.472387516 1167609.1212426 1257691.88218295 1087321.18514826 855317.080785769 900650.471683949 1369918.5754937 1093429.87619473 2344684.1297376 196236.945933002 1039010.47759762 1070582.05847978 1000049.42460058 724479.126007924 1169521.13276261 746715.750023379 992890.510177345 1410330.92067232 716790.758040735 1488129.3172268 1186209.01933967 199944.007455237 1020386.9672661 1211959.54683628 190372.497106219 1030476.25532293 1039036.85933179 nan nan nan nan 548948.769955775 566305.828790181 754984.619310664 717743.737139414 580293.480944528 558493.881373384 1043822.51880414 phenyllactate 6008.9032604816 nan nan nan nan 4279.85375159687 5683.02479519248 5156.06631134437 7050.72425681023 6449.8983776652 5024.86215738388 2030.2505664035 5393.58127740304 5076.72643777423 4037.60583444787 6061.1910926261 3093.90319813262 2321.47849161637 3373.49221170115 1048.2185618891 24761.966184697 18482.4962949801 3480.21909977748 1551.34149190106 5559.70588361214 9081.43157998052 1735.94098394097 33864.0902511923 728.728127945299 1181.54733710018 5055.99326599496 1184.70217978327 715.905743829543 6547.67022573712 1977.11635270092 5169.12073783514 5264.2324815115 2121.22152646844 987.764671438355 1975.57951241717 2071.15887970318 1838.51682859067 22017.8953185299 1713.97360321358 1428.02179122226 8223.56407237798 1799.54012487799 5397.42511910168 17501.4604981959 1857.08381864296 4145.06552839131 1036.75313699087 19678.0399332232 958.254361994407 1610.83745476111 3974.73856393921 831.40950362803 1401.89328535508 6327.4822188003 5618.28226078391 24294.8872344403 37801.5206622614 4637.72674113423 11726.4095497884 3945.9002242658 1977.07446950677 34212.9231180199 2858.08335261505 1235.93661909233 1476.92865319184 5624.16973401033 4892.62843193816 1942.71428204575 7340.56707590644 5929.56405643399 nan nan nan nan 5423.98529363727 5247.24288959962 4514.40716760569 6476.89388704399 5274.73373044241 7197.83290253331 6671.3694653836 urate 1492539.97056743 nan nan nan nan 2136180.33961059 2032732.8441623 1789972.737665 1774822.31657583 1333967.64013986 1270588.85171271 874760.034490064 1506278.32559692 1510380.90780631 1577301.41163465 1669395.39582953 1748986.44667971 1434798.17735651 1523322.16698517 1365654.44779356 1795142.75256003 1514693.73176448 1476197.19333809 896676.95481517 1503491.32606998 1734549.27291861 1001612.22277051 1275457.26397835 1153449.11843776 1652249.58933691 2257425.08899546 1358545.21902222 1638480.45266512 1941026.64535583 825834.302055599 1483932.63729067 1503390.2690279 1148571.23372515 1865092.00861644 1323515.14294727 1442939.78939945 1537286.79474795 1301438.46109053 880971.804729455 1356469.23815174 1259166.30612422 837278.014651074 1497331.39803947 990099.510724815 1624502.7744024 2483767.45925033 1498724.0236591 1381639.31083884 1451093.21596659 1658069.13153028 1545116.13246275 3969716.43271911 861533.476069628 1478796.60998116 1479224.89220048 1302659.75976823 1284312.06929578 1653264.33242213 1064214.45676652 1240213.59253096 1729015.93643523 1641170.27709289 1602953.28929544 1501687.46526689 881522.636388587 1547617.45634546 1557437.38357624 887609.471998675 1530085.10589757 1510642.36257663 nan nan nan nan 2015762.68842149 1987708.29053969 1700165.15051285 1683258.32867472 1239018.16805316 1239610.87611819 1491700.46710003 N-acetylleucine 5714.73244640584 nan nan nan nan 31799.0092854511 31745.2276849542 17354.7183090008 19382.0579134112 9388.80481697117 9020.4255648876 3013.36404128789 4744.34517166592 4254.48694724738 9601.03270320952 14174.5082810603 5518.51219057815 6237.0197241769 4024.51571682509 8417.00109672913 4432.04849078632 6461.78209662169 6245.39208455808 2768.01515456081 5691.79673041512 5832.30789770353 3973.66963323112 5693.65941186169 3644.86787067067 7601.91880522006 14464.2142174532 5114.47198071504 11178.4034238042 10276.0255168393 2837.65493984339 5113.59600457571 5811.94611716694 4957.60109034485 5764.7149761733 2039.3830639827 12531.5771008096 8277.95407034114 4595.91466445097 5621.02095065507 4284.77814548443 8215.91537918954 3086.92415342815 5367.35854888158 4963.85632390492 11083.8425419824 8564.34182222781 6813.49059885113 5924.65388434832 6699.23139774609 7083.61644674462 11642.5998920115 8338.83968829202 2850.7253361518 4571.78738120427 5158.2129585788 6403.11844388821 6788.75825505565 7367.38431545817 3546.77208516989 2396.39166543136 9998.87723010521 6046.86206078001 9361.71536812003 6446.9947905803 3228.35785207467 5718.98770315806 7865.26945643357 3368.36706126145 6332.07310540406 6084.11068290559 nan nan nan nan 22299.8710021686 26359.5555814007 22879.6349955791 23442.0728516164 10824.8824235545 10625.029938181 5674.77945137953 cis-aconitate 25033.4931427348 nan nan nan nan 8645.20027023845 9714.74772288131 7614.90855578274 6075.44873885508 11024.9162654642 9520.3410029138 9795.29399739684 24372.5435651645 25595.5059290584 38445.1108439447 29923.071735916 19529.0465181288 22131.1704299197 25026.6043451435 43174.3042626283 21472.0637351149 21516.3525498211 35258.0220693715 9600.26396336195 25995.1647162975 17835.9397296079 19262.8534987865 25700.1527273258 26760.2503472438 38824.9950609263 53191.7431516198 21494.1070457549 38413.5540464626 34250.941458662 10156.3821406147 25789.6689550382 24288.2349446646 16671.8933258319 33914.2816302861 21136.7460971183 38780.2508245108 35025.9169540122 20518.3415916249 10813.6276100325 17769.2717449292 34039.431513756 9657.10842563915 25571.316743923 21039.2383622994 33287.5262527973 25822.5925451358 30973.1178155635 27719.0311108382 22893.8181877792 37427.9055957365 36642.8556196035 40883.3814211676 9474.29678908367 27389.8464865047 23755.8952044938 19314.055974288 16484.7570579066 34525.8426430975 23145.9820415709 19019.0436408825 36093.3447391204 14763.8116071828 35522.3941976014 32017.2238617417 9805.61367500861 25851.1120144725 28636.3107456701 10267.7679902936 26078.4598305872 24891.4423161797 nan nan nan nan 6901.96313831374 8160.70442575963 6942.52896890093 6123.37818406516 8182.01415086626 9793.64813870841 24388.6424289151 FA(8:0-COOH) 8768.65780058152 nan nan nan nan 7176.85722220599 8129.08913479614 10435.1274805885 9570.13320411192 6394.21493351456 6065.5146431008 2721.54260738855 8432.12007123599 6506.35281546635 3934.62643884685 5250.88804031686 4128.87300062103 5056.43911237794 2115.45975330013 3848.08130840043 4156.45627436019 4313.85339152566 3059.57833996166 2227.18110396071 6754.10140217161 3803.18127772191 3736.60146170989 4635.94428498053 1744.33717701564 3924.22060587042 9818.32479811489 3474.96400454681 4870.16507037515 4052.55501775917 2282.51344460759 8375.3477394076 9057.22418412243 3439.01117069376 4513.36765830573 2091.89864072716 4118.9241424676 2981.48732742916 3720.50580876427 4906.71834549641 1867.4600424175 2663.54528258033 2729.52588178641 7462.23920096929 3847.55123808227 4617.87153006838 4589.01545311339 3586.48296073351 3126.58250100687 3217.24154594813 2859.85875876511 5260.21235772557 1369.70423885223 2185.81023352042 8900.79184462154 9243.92597046585 4756.89267901701 4139.22159304484 2239.841482156 4390.27849758938 1866.7644242634 3877.80989290475 3198.06329253536 2664.30428370128 3575.32864324454 2039.17216687062 7952.18884763147 5694.61214730166 2113.34828063782 9160.1013940424 9869.18975670065 nan nan nan nan 4799.36097642966 10000.2809081871 9417.12597997299 10129.5467396781 6156.71477839606 7850.60885374811 8935.08738604289 hippurate 62577.0597750623 nan nan nan nan 61847.0533989543 60825.2382572441 92146.9962742995 88126.9495536041 48410.6304023938 49019.5186322642 16205.4474662254 64518.0639170841 61754.3906112322 82257.1119756383 58112.7632809092 53166.7990246635 51220.0028818606 78596.4780162302 122252.155828175 13974.3434493369 30362.8492516838 63056.1982224699 14951.5636994454 61574.9205476037 25864.7366056949 19840.9953913561 11089.4375798607 43076.3221317395 40257.5390359531 259943.08277919 28075.459349761 71729.2887899812 102095.224871532 14436.4743759019 57176.6498190011 57169.3247107406 47627.5223854333 61657.7271830788 47656.4140031163 100724.10944866 20916.4216716968 25562.7399745911 32004.5622580234 35665.5889759843 66359.9606320667 15897.5757679715 60231.5736312165 23421.8701056492 65405.9628818647 57787.2566421094 37314.3144272332 30397.4150790709 62835.9376239471 83464.8317824446 107465.400936331 275700.247739731 14143.447408749 63008.4508127132 58128.3804560269 17207.4766670047 14353.8919996585 34540.5192795696 31474.6493598222 48368.0654739918 81171.8740820243 30137.2857984897 82540.5326036461 51868.5795309557 14800.6937776525 62433.6220819124 107767.015124515 13899.2584648493 58039.9447010465 62905.7943703704 nan nan nan nan 56729.8535799623 54564.6671431686 86188.4810726641 78272.8533237373 44227.5601691506 45672.878097266 61872.4458645877 tyrosine 538313.560844223 nan nan nan nan 438531.185342952 445731.093019753 491937.974066307 518092.556909467 523849.115320585 489578.685570318 146272.902813214 550100.576936996 533607.53433757 712137.234756031 480759.447199686 420385.26570163 317092.607331924 541060.418275809 476034.746157304 545386.874624413 555048.86201276 694606.317187334 147638.440985009 526510.767440043 370025.696494017 410915.625788184 454757.845433033 528425.530851952 918487.35124067 528754.270440003 378053.720962687 638511.216673667 647520.135550941 149615.188839192 538913.555468477 533427.830721079 320025.564686923 536397.163412508 353290.928533896 706357.873490785 763032.760512016 463972.825298727 216730.695193557 374911.705771648 555986.562162546 148052.534439519 508117.802030547 520639.448499983 641866.885130267 676166.029344162 454888.35739295 515345.339292952 414090.414919578 688629.951767291 512547.575195504 1273078.5545525 143236.743835141 522337.724247023 537307.476136995 496272.123786551 378921.014203132 693840.428972851 391972.826224239 471841.674085556 552551.707861216 460034.489506995 950824.369235571 555359.478273268 136195.013659005 521995.244433626 581521.705626369 142715.58016824 522423.746026144 535090.741422566 nan nan nan nan 417883.751977018 412858.612864506 487771.992647107 472782.099337943 463483.724850047 474346.568613107 512522.992380332 hydroxyphenyllactic acid 18534.22328608 nan nan nan nan 17164.7367473185 16348.0312811134 11250.0621727916 9506.85284253888 12971.0798699048 15704.6635297993 5791.67631554893 17965.8029133089 16879.5335169073 24009.2103477222 11587.2583220036 12305.7102662141 10372.61939733 15342.563052257 22316.5429705561 11702.2633646379 9717.79316096307 25031.3005603587 6635.06450143023 17766.0986752395 8693.82278297002 8628.20137830196 20584.9364190392 27905.0549636435 22505.5966947659 21524.4546727271 7697.17451740799 27226.83023398 21298.5901016503 6270.49184779531 19009.4904544835 18677.99867525 7136.82350238455 19457.6934797759 14856.8922423648 24907.2128170526 22035.106538495 8651.62215981284 5010.53446872172 11423.7901168358 22097.4552554715 5982.51287571835 17322.6873799219 16441.6105665139 14148.4368014652 18948.4852652514 14876.4780896039 14272.8465547275 10504.1364779302 16035.8675109625 19219.1456068053 44371.2544589646 5524.65996736018 16381.8960032255 18651.7868040541 10218.1302030249 10232.9555640836 19756.1792503396 9642.23821040831 22096.7622846693 22901.8591415479 11181.6452242463 26527.1118490415 17386.8475946621 5983.69324010962 17510.8730790443 19604.5627132116 5668.72934961682 15104.6327346904 17696.2107458112 nan nan nan nan 15372.9586238057 15693.5101584591 10460.1933303655 8740.89572974014 12449.5534764607 13707.1004480715 16914.9318905355 indoleacrylate 10831.9977630673 nan nan nan nan 11009.8365852655 12214.2330567645 11755.626857294 12295.887502938 10177.8720939163 8999.00120172959 10562.8637658348 11386.5322974791 10692.6713841694 10128.8446113726 13082.2387645158 10641.4311413119 10143.2607309563 10045.5984121265 15470.378421211 10337.4885279418 9400.09410592761 12855.3139160526 10662.1383952366 10946.5070595859 9347.87232692626 9774.79186672307 10820.2511537109 12951.5961058323 15391.7364899374 15135.2356357468 8102.86594568616 13428.4394211272 12038.9210034325 9207.44076930697 11058.5168144498 10483.975886447 8919.25256582524 12220.5363047916 10483.9435595822 14364.4025256388 13843.0904327442 9404.02257667133 5535.61684162249 11517.9228222163 12565.7744519777 11359.6123871756 10359.9117730212 11151.8861412072 11961.3441437727 13812.8591106831 11719.070081059 10003.8759902247 11069.8139211185 13055.3779079428 10402.8189339188 21706.0169444356 10362.5846160433 11687.4435923962 10875.8646230878 8884.07875775973 9218.8090475096 11277.9698404715 8453.80314765112 11443.8252110103 14790.8099284903 9642.61202370762 15672.3983208941 13174.6773913003 9570.44652196756 11377.0264006524 12076.9774717167 9352.90036746584 11780.3710069615 11640.9239441752 nan nan nan nan 11069.5131903871 10460.8127091928 12217.0216522455 12711.728930703 10433.9644771705 9625.20095338176 10761.2163912445 FA(9:0-COOH) 224223.068247559 55536.95506 49421.34736 44632.9169 37056.42784 80853.1427044085 79849.7587598621 79707.498073242 83583.0442817358 75128.3832195495 66770.6818893763 54655.9198087605 204642.854992903 212394.455207505 75636.6876891965 75304.2810284481 74435.5492403205 69844.0622767176 42674.4895762829 78545.5637262474 52814.2726433338 53771.6760268187 80304.9638434214 56359.6176359022 200830.737068231 81832.1507440176 49682.827682213 182486.323623323 66969.6695970197 76360.2613680382 808215.149070137 52279.682742168 69450.8960191346 77750.5673503016 51866.2912603054 190182.715629639 214677.050741467 53794.4801583696 63606.7948393297 48349.3876798303 67716.6418093769 63493.4485106552 50489.7680640427 49142.4793810291 52719.4773538345 69021.8025548639 55260.3484624779 204933.119318423 64772.6598522461 113814.912061456 138959.654513445 66210.4163843281 49625.6210345745 57832.0465583668 78947.4863124251 97713.5277030929 59744.5946637232 53496.1169153681 201762.840558201 214451.967442264 56118.727143146 49252.8217934841 112867.630950603 45329.7453233151 67697.8545062616 83531.2384746342 42834.8607250854 120269.157473161 259215.98791473 51503.455473682 216761.126640281 190148.901005583 52495.7643746584 209179.060187421 216643.239756659 20551.12251 25353.1914 25992.03148 23426.13153 58524.3267179884 62319.8867451416 53432.0682219195 56902.1337217438 49090.9065764097 47806.7219556347 224230.129248159 FA(10:0-OH) 24041.961076895 nan nan nan nan 7632.60726450548 7285.5849594682 5052.33129343181 5715.31481340249 25452.9905232042 24769.7367419565 7239.14233842342 24421.4269385397 25799.8695651608 7377.41110830162 25009.8125229147 4548.87667132957 11713.246406142 5602.16265856816 7791.17487547352 6911.84826497036 13228.2466349121 5557.14139279761 7734.64253016029 24539.0776680785 13742.0215999244 5884.89739028384 4574.993699383 2986.16616368924 8970.46958735817 24465.2379174831 5597.62718096626 4363.80521176383 11490.3573274789 7904.63266196702 22924.5248908757 24976.6563380793 10779.9621977766 14250.8364736722 7527.75478662744 6412.35565201581 8815.2684108654 14691.4150460516 6695.44534961221 8998.0471143571 6305.39607714697 7633.8405187934 25143.2962153195 2948.37961307303 22796.998700486 17347.0700340617 10912.1841392198 4437.64914887815 4794.15892235941 9871.78083682515 14070.7073983206 13943.5745675539 6686.84895253655 22181.6512972326 22653.789241525 9665.66274579525 6966.53744818888 12847.4562547054 17855.9569847731 5144.58396215786 8512.13803041616 12367.7962307713 10373.352637299 17351.2764796627 8738.48938722818 26501.2854652684 15988.5509312493 7127.15795630004 26150.4713880457 27116.7767628287 nan nan nan nan 6643.62153446915 7508.60169589465 6542.73563885846 8165.36910900084 31559.5726361879 27457.4454818851 24745.5950513293 kynurenate 12581.362145041 nan nan nan nan 10246.2356539148 9793.72524695366 16206.1522135386 15124.8100294745 7448.20696345432 7590.93438553176 6470.71657357221 12410.1370407688 12244.9254045993 64256.6077522824 6454.82784126593 23622.6986714262 2373.89739467903 3940.09990659946 16975.6460554386 2936.31655146238 8671.3785139138 29136.8721455844 6443.38207459518 11299.2286068233 5223.06843383853 2000.96094396924 12452.9864262781 16983.4607452964 5940.07691989433 88828.2754942684 2413.20094418971 32841.1105869113 48820.3952520425 5797.28453473305 13154.1767266205 10445.4421804506 16745.3473314694 2753.75724725507 4488.28730487153 19682.4631689636 6950.65370865547 2809.37923956115 18276.2469793981 3656.89838624917 4988.21099608581 5300.56868446199 11741.5761722098 6049.21287920975 12019.3572494591 6428.02766067342 6144.48848165817 2094.77764928336 7973.74906081484 6840.43214792159 27954.8037139855 50663.691309486 6044.98440294045 11110.8012835712 11254.1534134546 2685.75085119639 2376.10781999263 7017.73548641403 7619.01521062852 1573.29965161698 68166.777962123 1773.84429660676 6926.9486887453 3949.40790527063 5668.74843903269 11664.7435803763 32490.9153627575 6023.45904203467 11801.772992162 12446.6596352401 nan nan nan nan 9145.32307060907 8809.68584614603 14907.4523302157 15055.9029349712 6245.7327935287 6830.43001670666 12414.6419437822 hydroxyindole acetate 6669.81977211836 nan nan nan nan 1944.38174851439 2280.21915081137 2559.67516515233 2095.33425669669 2758.4415118468 2757.37987474816 2801.1907407566 6687.01114123198 7483.47195274497 8231.33147024235 7267.68341522041 3520.88800853382 2704.3672939249 4641.70614073149 7510.49776018045 3323.59450296596 5488.01085248076 18951.0700120205 2210.80638847942 6730.33227236154 2966.86558851036 2063.05976597917 9337.60715614378 8329.14415030871 11782.5109835919 18984.2058807756 3472.52654667581 3833.03121605779 9573.99316323647 1731.22991192195 6476.01667715979 6532.36391384213 1957.85218915567 2909.93790188988 1574.94809311398 9527.58437494541 5735.98203799042 5104.98882150136 1407.32609242638 1849.24121241685 10746.9353234089 1936.50852692613 6444.3508903552 3835.4171094094 8984.69422434188 4486.38595949467 5424.82202606064 6343.96461389487 3975.65307138986 9743.47754128598 2132.43411086857 60832.2160726013 1901.22131508242 6667.46078230645 5589.66493977721 3125.77019680667 2117.28009664935 9260.78612813545 3593.45253599386 4961.27526696658 7270.49960280653 1485.60118995418 11759.1312000511 8586.56736552094 2666.02187908085 6604.85007896502 7969.83991475431 2311.31351281704 6780.37816131997 6409.9264040374 nan nan nan nan 1810.86099905988 1820.41564357156 1852.30739993207 1797.75222445213 2907.32170115945 2161.24058484565 6048.75423215679 citrate 1230328.76097216 nan nan nan nan 307892.136476885 298404.686483129 198800.327236317 193498.833197165 361156.767733238 309761.540014533 1999201.8968747 1173763.55578604 1207825.52931015 1733272.23906232 1159581.9813602 812835.483202237 987828.727253746 1026567.02127887 2010287.48544142 913638.537572829 854706.299450958 1439321.23288124 2112465.08306523 1210909.04473979 597569.382079108 723835.733177312 1106876.17291857 1069153.08947171 1479029.46489778 2280818.6991168 844104.906524921 1486183.1269616 1470843.12125207 2048296.92664203 1189955.69918374 1220907.79940885 792083.912566328 1272419.35168598 859108.882064424 1759458.47136444 1516393.40190639 793278.978759199 458029.55934556 755265.011374805 1539443.4465591 2062201.40053275 1195887.72504903 979629.374650809 1155930.0359836 1135201.74655841 1212045.37917167 1027999.04438542 835114.990808497 1334574.48136371 1560709.5759935 1798888.44753607 2036274.18089525 1194714.26779562 1216630.01759894 618491.741054911 774327.472737117 1404228.7312741 975202.836615675 858171.936631834 1490523.69724416 727330.142701527 1530341.59527288 1473401.7126308 1962426.32161191 1237043.36945693 1202947.71608861 2035723.72979025 1230566.77419483 1228159.02580009 nan nan nan nan 278170.563334728 279959.180686139 186958.323991824 185495.757549764 315832.693773058 303233.092770682 1165135.44376792 FA(12:0) 107458.311685883 4405.463911 3274.778672 8364.161846 6834.867687 45799.8066656963 44192.5403023046 32450.443430322 31973.8717676774 69776.058232448 83910.3392643459 24697.0466692982 127852.219896766 187022.414458582 63278.5089516439 103782.697376224 29729.8719332079 27139.6895061994 50380.4929606776 243798.109937137 38548.5545462933 45028.8607085602 50486.1611722119 28522.7726359469 127599.518690819 59225.3441597246 28747.0569103674 51586.8698940027 59245.7706589469 92331.2230320369 585057.714210615 38139.9491681922 153931.259919286 76649.613355377 29985.9937957202 127305.036048373 106486.81562449 23788.9564178691 63552.5502804739 35519.4769081256 78549.6134733796 98101.7420493068 30828.7888293522 17543.9447638051 62185.6746029537 89605.3716483662 29368.0139780552 134466.771584837 52585.5286534446 90454.6321140585 195049.180306713 121062.831514059 87181.0178217183 58814.8325221658 115869.98745047 176198.698341317 235677.350796111 31529.751508987 144490.127630862 252520.286296372 26779.1411950762 26906.3820209205 104851.557178734 32965.6725688732 51112.4673293151 164958.498650514 57464.608261779 122453.665599677 171775.340076508 29709.4595598402 128555.642517872 178400.077703451 34752.4808957677 152969.323705656 138024.88803757 12934.10836 10687.23342 5775.099589 5586.505656 74411.5984814148 60852.9138529168 35331.2569853459 47682.8781157881 117009.631791503 114588.262109333 146433.984287774 FA(10:0-COOH) 21302.2858093093 6414.224487 5225.902463 6177.500096 5899.988178 12136.7115975593 12231.2339481012 11499.3793170428 11959.9121826672 10902.7712341251 10344.3830121727 28243.2826352133 21696.0169261912 22066.9980229623 9093.60112158274 10240.526297876 11035.03451465 8278.58206434755 7937.66752753536 9813.23600972959 8060.04565560359 9368.0151099268 9177.44019432768 30135.2695913217 21010.1000730528 12411.8257578414 7055.57481179409 21449.5579187328 10178.4598381324 8502.21913899018 94821.7422613002 8932.58870589782 8947.42503381634 10260.6060420807 29900.3594792351 21742.0541272779 24180.2964377296 6787.00462480597 8197.13506598657 7162.67303899209 9820.52754817221 9538.88303816767 7550.91392873709 8846.7630398719 7855.82948570764 9683.94998024926 26786.0651414236 22544.8079103364 7825.02168135938 9736.03975353045 37685.405297153 5740.92896383681 7809.15251930669 7157.76803103297 8545.06426130527 10911.6768193228 8034.37191395796 28503.0547859222 22738.8084637151 22366.2831969546 8439.88224354623 6146.04501732094 8376.46530625882 5981.38167696965 9135.62874934421 10887.5022061754 6723.76829968754 14258.6770531749 15283.2099637134 28119.9344165454 20545.0677073235 20224.6286193414 29939.0121747323 21523.4624136504 23432.0948629806 4856.821244 4467.450996 3714.170069 4017.738649 9987.66286957034 9875.04184299191 8395.50968366568 9494.52447309574 8541.13882497873 8673.42029631828 22376.1696214881 tryptophan 911951.248647736 nan nan nan nan 688312.545286788 666621.253550498 859660.655350994 854947.670070924 618623.713464551 633987.39431039 195451.122164479 898819.026221738 928517.071233458 1062550.61066449 1071754.90127395 632085.98128783 686464.709132952 832821.477490637 1200536.88255491 725330.576689112 764505.803961949 1048191.16368976 200750.116079059 913016.969631889 627949.177599273 577848.322866465 787284.928639514 800608.56659355 1352178.82026148 1382363.63449561 535825.418014194 1198761.20106936 1002361.87991341 193212.4614681 902317.413955262 878713.80508503 572712.396040297 888903.316622375 680730.157047025 1182466.64468183 1225442.22174248 670146.009895671 350565.788611963 633564.719746686 1060501.19045021 192176.281376943 899154.172517934 767228.957728339 1072957.74267736 953997.473901089 1028018.06482412 696639.595137284 733231.426539306 1118792.92855527 1071458.5899197 2071455.9621622 192798.833614083 867595.531491501 905805.362173804 674834.965176553 584853.104651653 998780.592122455 537444.163643042 840249.551705746 1159860.02577576 674622.688815381 1378306.14340197 979434.561162005 190803.540056609 901282.391240283 1059299.90307011 190948.874027711 880833.066573303 903313.098127946 nan nan nan nan 684000.237943778 669938.297123258 805509.587827692 821472.98937644 633080.9250362 603587.766940165 865424.053454814 indole lactate 6820.47502930595 nan nan nan nan 1691.11264616289 1963.08161612467 1566.02668869527 1738.6947574425 2390.12246555298 1714.44679895686 2718.65347363995 6379.87571451055 9758.28450236568 13327.4437132089 5564.87146081062 2545.41327599167 5644.54558383393 8865.80985248516 11656.8073861951 5252.05914802139 3264.13156697327 11070.8810339982 2532.40917836847 6084.60286828204 2528.7620101008 2921.26616371192 6697.69519280078 6052.01566246717 10868.3922319799 20192.4391791344 2694.0785289621 7481.68826643348 11130.7280335429 2268.52283657704 6942.90841589596 7336.92766164932 2501.83782511155 7468.95918775673 6356.18821761117 13477.1255938303 9182.26462506732 5074.6691447866 1634.91183415655 3543.88087731965 9557.81029223332 2203.27182070517 6783.07058986218 4072.6458453504 6988.77346962118 6992.2918666829 7586.1548602201 6715.77381317796 4230.6897200116 8936.48195948899 5129.5466191064 47788.6435202263 2538.63214350252 6431.87911442081 6331.30106649725 3504.63687628815 3428.89508900493 13960.9696534898 5476.82043420003 9758.66917407583 9148.5916999908 3814.79897446302 13301.099581339 5131.21476858221 2956.45916512001 6381.49056335948 7119.81087603038 2240.34109145602 6981.72194337577 6585.24782841719 nan nan nan nan 1537.54327600419 1457.71935750464 1467.42115252297 1237.08406464893 1923.44427585506 2038.4921146155 7426.32930763674 N-acetylphenylalanine 3277.17178842002 nan nan nan nan 7211.76114126213 5997.82229340283 5377.00936809156 5646.38501286483 3403.19215077524 2953.88434853779 5588.89236656443 4048.54248963175 4070.14153529025 3929.02993113146 3125.76546959025 2969.45288796646 2470.14212708169 3311.68868587265 4166.41548763838 1734.53028224758 3284.09000532228 4755.49742329069 5575.57458978775 3830.0041423028 3121.41087706354 3311.17123675106 6199.2046466485 6170.5733877271 4502.19034885684 3957.73454895952 2427.57686523108 3145.30400764165 2912.80185498186 6144.57217059359 3927.56687269404 3556.33831233269 2604.13963269224 3365.3715027843 3303.4978646492 4137.20736089547 3840.00050637045 2210.84031621787 1063.48262614848 3459.71096287133 3851.67071756259 6012.05017916667 3677.18764277999 3757.00526543185 2551.62630382786 3589.09983759012 3086.87201573889 2197.88043505479 3575.17562526224 2026.53931008514 3014.53048014924 6886.55610130747 7091.94266755463 3689.08352312843 2256.26777847163 1793.88482179042 2866.33143574318 4154.77939546457 3417.81664832312 3811.60399801158 4416.39928323775 4979.22739546255 4065.15522476906 3105.87043319082 5328.44480355196 3803.60490489766 3066.46537302023 4811.55298545753 3326.98667182611 4115.94823423183 nan nan nan nan 6026.22619825187 6344.78828114883 3633.195327032 4914.26687892842 4023.78726928134 3955.79800895047 3281.14912268159 FA(11:0-COOH) 55680.0784612617 11739.81722 11516.52001 9563.319581 8784.541546 21085.4844491311 19456.7966488757 16404.1638159702 19521.9543532341 18895.5057406828 23370.9727422064 22258.8205626955 55582.0584099485 52862.6036253756 19269.188814974 36241.7924382201 13714.480034079 24071.3644830491 9389.39010899483 17258.6449009471 17699.1984996248 27646.4317921487 16555.0243650922 21835.0369079474 51906.0438342168 29672.1399188422 8434.60121834849 19588.9143718372 6177.12722407516 15285.4774612144 208195.274781491 15870.7493192508 12040.6928550816 20188.2665974757 19520.2415471616 52159.3841254223 59286.440478417 25035.3735272597 25049.9028898993 12717.4294609837 12514.9117364894 15917.0845523621 23869.1017515093 18809.230294721 23387.4436084671 12203.5575436165 20498.8303831879 56537.1511707573 6627.62753455454 54397.1371144105 92556.5347335973 15228.5709803625 6723.31578732057 16850.5163406382 21513.9539825097 26416.146146802 23879.0534293305 23236.716009214 53491.7378972736 58558.7114464829 22645.1993510271 11650.6982215136 32974.4064905951 28682.3250596965 8433.94578457707 15036.260190058 17906.6475233833 29325.6006222133 85162.0556199453 20406.7766213245 60839.3269753643 46786.7252245274 20220.054774172 54317.6552352961 57123.8997465488 7373.399541 7909.139164 7978.093228 9732.45213 16532.2704632537 17265.7080170018 19894.2295842324 16598.7499946666 26333.2735680068 22414.2792216896 57885.9871181893 FA(12:0-OH) 111289.810654328 nan nan nan nan 37694.8750012184 38780.5090390769 62318.1155180815 66138.5596742597 13582.1931358033 14418.9242828001 33584.9584399188 113047.182340755 113500.376124162 93447.5686454682 288388.932083452 67076.7199377878 74535.1152864948 76823.4052241259 514370.536215504 67817.6535066773 64613.7484176505 78789.2921781302 39313.7634292382 116751.177919536 80287.0188291771 26188.6494735451 30534.0531017089 38288.8155811471 190359.081610716 590050.550228206 54651.7747973061 179556.745352433 121945.682755616 38493.8103762405 109661.41181466 115069.497934721 33717.0079411691 98234.4320486681 40003.9996306372 122377.503389531 144925.688353022 61206.036845282 31989.5233455214 43985.0118411995 87439.172603572 38730.1750968525 110152.011100895 25681.8629054939 81465.369798695 111140.867747762 116762.709960463 36346.3080645543 24920.642590771 208077.994784574 299488.441056501 378419.157887519 35669.1872033349 116587.32431292 115145.227033183 52791.789452549 22631.9358007175 122600.235169366 81598.048654974 30255.9778156491 124789.084026712 51238.4267992734 157634.815321339 163046.261038264 37461.3720935472 115325.321855609 168037.277417822 34238.2420790937 119159.534405991 114943.133506527 nan nan nan nan 36434.7285455471 38184.1293512321 58264.6900825127 59710.3770240556 12519.1402843307 12251.9930677434 116254.155158208 FA(14:2) 88407.9911944198 nan nan nan nan 26643.9305052573 26033.7747385129 16154.6417074714 15057.4855560778 22346.9748342851 26910.5778100264 15200.0549893905 106614.142548774 144627.883229178 80549.9301876739 150389.163406179 28714.9847465182 40971.2249905678 103350.321279736 395503.496010019 54467.2762762918 65498.2667999108 73112.8092718293 18842.903126039 104099.36169656 55712.9973572546 29287.6477815261 68509.0527940051 121121.291473655 161364.79040384 565651.407781144 39439.9245697176 171159.449926486 65145.7446792903 19113.9084049062 95729.7584445832 83464.688470711 26746.8015375216 70716.3271042004 37872.9993045008 92413.3877648827 140887.343136009 44700.3267452721 16079.419918919 47998.4927609009 103287.292677889 18163.1967549518 101403.933991699 40751.8497865563 47529.9910271872 90263.1126542522 102913.770830875 59919.7649584288 26545.1671211019 102310.295987542 242094.511511085 400934.987303169 21894.3535572304 103508.784879882 193448.130143917 25301.7049417945 21252.731073819 95055.6843309286 41034.9819985461 58769.8626862812 159263.950541028 50275.7921501255 105489.111267478 243154.66720077 18294.8864711479 97145.4098860303 229921.884375267 21640.4566506864 104944.333967272 100742.530379835 nan nan nan nan 33899.4251588892 28697.7754410281 16648.2913147396 20501.1122955558 33218.8734051631 29629.8809422915 95354.4623504814 FA(14:1) 233232.563705588 4761.422144 5491.816812 6245.316805 5458.934979 102449.342852491 107434.953515692 59675.1980486383 58158.6741031224 296871.258608377 354992.892290941 76427.0930497307 290179.870839415 424017.575255823 237427.674880577 488842.124476869 87611.371724556 94163.363201407 146608.910378613 1045099.47506035 101683.028145259 152224.195445738 176665.742803033 97615.5916976529 271771.079706127 161198.647036205 89087.1921893537 136180.43395325 272819.201727418 304207.293756776 1900823.19206929 127321.120959556 660304.280480098 160202.207424289 105946.010396095 285501.745316481 235347.597391156 84036.847109343 190842.556850004 91807.2254159227 246850.575178868 335063.269694636 81787.8602396237 53667.7200332117 156592.978616036 317703.321573953 101815.141574213 322213.090519544 135448.030012742 256937.521261336 245551.614291911 439022.598024455 175966.994989685 89265.5382890247 359759.721459764 684900.990873296 1543102.21983827 108675.443828734 325401.506098946 563494.275733446 70558.2405647233 66109.2586404584 330031.112261248 76915.9541589 121223.669021759 389117.617757011 175436.334947593 360512.369547473 623728.806137485 106208.294413444 270707.668130972 516821.776677404 122323.428136408 326170.868436484 308604.234655355 7716.928781 7511.942533 5010.72223 5480.963949 165848.767249258 140549.123524658 61454.2622544184 81704.6189215369 497389.081716236 465248.22233 324626.185452275 FA(14:0) 1716320.99604033 22685.90893 27113.55911 54246.8154 51987.21477 1097448.42303083 1116926.7413763 491411.408185069 450957.858472161 1643348.08161427 1990844.37978858 511319.394865396 2305203.34811469 3316099.62131136 2229420.02489569 2333435.77141306 559479.784923051 607456.1154938 1175206.46944382 4295860.18516564 985439.499680605 1350850.74986342 1731373.98837024 612841.354533257 2370536.76275607 1255843.66157105 1019772.71490283 1200956.98660358 1942367.61410856 2700718.74838023 6100151.78940476 1090794.78532533 4388228.49420572 1434161.9145478 691210.775544351 2419142.7206053 1799690.06409262 722619.085092982 2004993.15619674 905476.563401254 2308612.76414913 3160819.4236587 929655.551107489 396446.099824196 1441848.64093569 3023143.14622398 714180.556992854 2709129.00569518 1516802.78412949 1963014.14914549 1948407.43207041 4354836.04064084 1468158.04412242 830626.637980312 3339283.84152303 3653285.97741736 7136177.01636233 792317.004758931 2854895.37532026 5031630.72124344 766753.504358449 715897.232342225 3615295.63887886 989753.515538417 1265624.53641637 3664629.96037069 1600646.30166271 3969212.41731007 5358559.89457364 759385.401148741 2468455.87744776 4252478.32413634 873512.127673075 2848731.62909997 2771751.99720084 80726.15033 86563.12609 37874.13956 35755.86245 1995851.79834905 1790300.06518777 687006.787513036 893247.907031469 3198074.77896264 3060657.21650577 3308154.8182252 FA(15:0) 253408.608820109 14829.30935 12651.11671 19056.40633 25209.45998 369371.279384701 374047.583086329 212326.81855949 200194.810385935 263880.352195761 312192.519317763 69505.3107300743 337641.446344773 470866.042457368 188538.479938743 121163.635471314 124005.563943831 117755.302485725 151078.902430156 237282.138334564 142130.977332731 175052.389119462 157855.117777552 80381.5253625549 321788.852427683 149394.717167294 204471.511098259 221552.426288329 375414.021715637 246047.984382087 384402.303929406 159310.731303565 349524.370666363 186708.454368892 85273.7742925653 326460.749624495 258993.083176105 85523.2954220605 161934.415738149 168546.257094968 259147.952171147 317159.326924474 110409.385783507 111922.485370887 200949.980162557 246923.069368689 92626.9241263516 386911.21542136 274535.713372027 295559.417681516 335952.751061009 212432.052424868 518095.214112654 192532.41405277 163876.557631396 336315.894882362 474133.909608753 96718.0077422343 381643.171350303 684514.695186432 125396.612935538 202693.841278046 229925.536953642 115853.677806891 324880.315320556 265716.403783359 242253.345612353 299074.032861368 347398.612188294 95096.4731764192 344680.793951421 513537.69244422 107613.641956997 396142.029006674 361073.555225174 28959.67427 29396.89833 20207.10194 19269.515 605332.985752597 555994.085531201 256271.824463904 327202.106089767 470823.85399157 455807.139283759 444870.02704324 uridine 292283.509417156 nan nan nan nan 2067739.81942931 2232909.86056265 3593749.54762475 3469303.21472755 1775110.88982856 1896308.82976937 138796.920386517 262791.436406585 243104.991168462 255930.522754639 323527.861207292 698863.784032395 471610.44958383 172833.758326734 382385.87864129 499815.35746389 181991.35905152 251350.157542251 126560.841973851 253645.812574849 521690.893246221 232553.438956406 228060.632753347 283544.411721709 179614.012876508 492906.595564133 466008.091312022 440239.509343709 666310.861703047 122816.767925926 252848.337819514 255287.941029285 334759.449162958 551920.939733272 183999.871731555 293938.923044243 253484.30293957 447971.194793938 456065.149857377 311886.055705791 217564.38234365 124075.832885402 252859.678225238 328109.667821073 228331.232469938 915565.269426361 203642.031369399 310123.435128199 516019.401258492 591152.021451991 271253.261056276 315457.427890371 118676.025662503 267267.498504872 268056.733137191 437534.05833407 612578.662264328 173482.418607121 424920.451308945 255737.932899136 399573.860581019 473113.219273089 207433.692600796 166736.930913019 120311.510056617 261975.196981739 397752.218843411 116822.52411292 285351.838844108 255415.047415742 nan nan nan nan 1793460.59844495 1850915.16063495 3207407.95233618 3509277.70474951 1567147.43590336 1677939.87689409 267532.899387848 FA(14:0-OH) 250371.807697002 3942.597727 4289.229454 nan 3819.679113 42716.3356516819 38675.1909253847 66990.3410424144 67253.1223218728 17210.9083556949 19996.1583414383 299695.499538923 239328.071399699 246245.639519641 170138.14956912 660783.621382934 158881.231620405 243904.987516625 207621.472493324 938893.494720895 134845.306440456 164260.72128293 148109.593224735 252065.872609762 241527.780822868 201348.981492021 5642.77754770984 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2308505.77307379 10062213.5930217 2067484.10705151 4189742.09355179 8080577.10569851 4294186.85591242 10639787.0236384 12752690.2586709 3088058.7367299 7924733.41445025 11631072.1736125 3549432.2858967 9029002.62641477 8732336.96918872 91504.66462 82155.19851 60924.40941 55990.26396 41958.4935162786 11216584.1834713 3937596.37328647 5084229.63887413 15008767.3721716 14360842.3047193 10234500.2999962 FA(16:0) 11001476.6564961 5174.315975 393517.481 406071.1745 415456.5959 52535.4042908038 61916.7880410864 4965284.90356916 4717885.44387322 10485736.7409549 12900727.5845372 2939413.46355286 15510770.793963 23725136.8762754 14918577.8309252 11452125.2070675 4438910.10104208 5085184.33139576 9439566.3289078 18860452.3052189 8096341.31974515 11895618.1600423 11030465.0463222 3486089.97214587 15206963.9533201 8357277.76828027 9891380.71797172 11938160.8431839 19382053.17146 16200241.9243027 26175597.471084 8047835.37860222 24590715.5380698 9452098.66104618 3886630.06137173 15680634.596877 11957254.8476728 5832589.18262448 12220506.6944134 7704327.52363504 14622178.6607489 18779141.4536116 6891102.82232414 3030477.85475824 11181665.4974221 15978376.3971394 3668667.78414293 17840701.218889 12289264.4259968 13053656.3407138 13291800.5669868 22320630.9417098 13480250.4146305 7940611.90916797 17197754.8228722 22488352.3286521 44322661.7718995 4099646.30116842 18514927.1506774 32633068.4403561 5487868.5084954 7151436.54461113 21364503.3941775 8057019.2153134 14792532.8592556 21427862.6589913 14237287.2791726 21040796.6665749 32840944.9336031 4104250.61524564 16043348.87952 29552810.7438269 4786739.97219766 18376612.5246816 17188540.8174229 940560.9345 863258.8586 794928.2233 780767.2555 67807.81418478 15152695.9817738 6309060.23514267 8177843.57252275 16607138.9703641 15953490.6400991 20409217.6397472 gamma-glutamylisoleucine 18235.6422247397 nan nan nan nan 11868.7289959508 12444.4999817808 13649.4777850412 15088.1596312592 12581.0074416625 12467.2873426316 3807.3082601239 16791.2390651082 18489.8945982718 24133.8898012706 22937.1356725002 10668.1852892616 9892.08727042858 15613.6171513541 20505.1284512211 12342.9113183871 16292.6181940253 19841.8869247619 3728.94033194088 18111.9368167335 9289.18329417322 9614.63880032754 12686.9865354148 13866.0181280299 26484.5148132007 29335.5181935543 10592.671885922 18354.4016520007 24828.3355306974 3822.09498352437 17369.4438812691 15960.5899525558 9307.32563207465 16925.9344481056 10191.9397787595 20002.1597526348 19495.8372799411 13048.3916948492 5271.63864718494 9484.04203881383 23481.2064726313 3208.00235326497 17345.3562270839 11350.4489621934 28419.5493214356 16750.2336409222 22732.9144663211 14677.4578985777 9482.95785911455 24493.1954995113 16604.919482283 7113.88895218856 3730.96739567309 17683.0673224356 16901.6299410469 12696.7649783853 9720.57799302815 21088.9387373046 10651.9651691296 11579.6950091459 24635.2045240626 9782.02618003294 26398.4440251386 17571.389049094 3088.62638970623 17450.2645708897 23878.3731721818 4049.65108302526 18182.7103567797 16012.0155187041 nan nan nan nan 12204.6517429703 11820.2031190195 12195.3110810789 14598.7683545024 12633.3947728101 12114.1787991456 18543.3268750967 gamma-glutamylleucine 18052.1299408431 nan nan nan nan 11801.5123626859 12480.2700839522 13617.0050873973 15161.878993341 12567.8095174697 12736.8429853881 3807.3082601239 16749.5161446834 18381.1731094222 23612.6668850353 22937.1356725002 10124.9700142995 9867.80088269484 15579.5621280344 20421.3649418534 12368.0319067292 16294.4774799144 19852.2570789312 3676.0396912544 18609.2045581749 9272.42124165919 9629.20253772343 12686.9865354148 13925.1059033832 26484.5148132007 29594.5816241241 10769.0989448629 18354.4016520007 24637.2873969854 3844.31364449824 17371.6057887399 15960.5899525558 9307.90206135812 17044.1873985657 10191.9397787595 19987.9314841616 19425.2599309228 12454.9014232731 5268.56997946309 9385.60557221183 23817.5908276323 3211.19825796327 17345.3562270839 11358.9691034076 28337.405924752 17004.297861283 22732.9144663211 14702.6818774585 9482.95785911455 24184.7512177081 16577.1953051042 7052.26447885324 3719.30266574551 17687.9947721002 16903.7484572597 12696.7649783853 9720.57799302815 21081.9744448148 10413.4197986221 11810.5687426896 24896.2444143851 9638.87782240398 26398.4440251386 17571.389049094 3124.67213996152 17450.2645708897 24118.9335272581 4057.11650057132 18316.7681496738 16012.0155187041 nan nan nan nan 12153.2677685997 11638.8782863525 12253.2870804124 14539.7653571584 12755.6397485218 12114.1787991456 18616.5033693744 FA(17:0) 698288.914908642 12772.75439 12554.5172 12363.30443 11469.96894 907584.862732035 955605.178221523 399862.413447743 387098.428558299 859704.119638457 1015602.04601969 186065.183328264 1092147.14413604 1612946.21634262 978739.983182132 538252.230827366 278011.832395021 401159.233010741 650258.455122449 1039130.5033022 527030.15928563 819835.979345962 643826.922456569 198231.858793085 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1549844.26515505 1550549.56863569 FA(16:0-OH) 780499.131064042 24387.12337 20951.21781 20506.12236 20445.54865 71501.135301888 74969.3199257186 67605.2521843396 66140.3978226714 51397.4113396422 50262.4177748342 749688.865591562 749020.621984604 754153.109984721 800099.580388395 1603949.05037369 364949.458768196 774567.686354532 675652.71554111 1650507.37176139 476481.979503393 695749.771893104 636885.538473775 779566.998758274 756532.262025666 509759.675587011 343313.999986161 353509.632233441 356693.431396587 975790.021312853 2129407.96108452 438873.058596855 1476850.20934382 1012302.86530781 728874.047534952 757488.315253052 812768.216970489 439566.835640584 985591.522490678 672777.810499073 702153.839038709 721985.115310468 492608.43535685 441532.058658425 920528.303088873 736106.524252246 736283.955601972 739096.78788869 304961.631062859 897766.497936319 1177785.9723916 1193061.94234943 341394.886111406 224221.55489854 1343154.09735054 1964159.49588087 954014.451591339 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112136.915952764 68066.9244737661 244839.544773128 201632.28617288 71579.59968081 135855.486323483 132996.458575429 127564.603745068 235168.28288031 52157.7823459987 25063.3772742251 92199.4528010318 158023.373211101 65747.0773474099 254854.172306672 95289.8228703065 103312.150547178 181458.977848543 165918.982450614 77283.0893329295 35223.2891933511 181072.787466887 324605.502911269 514707.481997355 68671.827287986 262639.669906673 459240.604796135 42789.7087186915 48498.1693151837 190028.252509423 60990.182431156 72919.1146477957 216474.599325467 146993.606166661 172148.624692253 268929.398839148 62703.0097649506 220878.017296251 302688.354923915 72849.2303565739 251511.395060772 239028.643535245 nan nan nan nan 413662.358497455 347263.923086172 131873.015951991 170205.349047533 2161089.99537319 2100751.71354885 252288.362528447 FA(18:3) 5491200.41077495 7079.058108 5353.889076 4259.855915 1434.425586 10366739.559405 10636171.5074431 4614055.33080667 4286009.58368833 8166725.96556504 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2113124.68972184 6274806.25910121 9015569.01060079 2358313.57161268 7204012.79477438 6945772.40034702 29736.47664 16080.16338 9871.621527 12763.75919 14433774.5690826 12668575.8308604 5008880.10627404 6442542.39621857 11747697.7623787 11205475.8315324 7882693.45460806 FA(18:2) 19557880.1239114 1265000.276 1169149.767 1085680.645 909301.5804 25081997.8537987 25893725.0532296 15236717.7147247 14193994.7705561 17984567.997501 21813508.6815473 5775146.61243854 25764921.5526679 38744690.2268849 23867186.2197885 17486803.3230167 10300620.1130162 10375907.8633539 17795841.7406134 33625724.6010148 16143401.5139881 20969549.8820103 19856541.8890441 6831926.23626823 24912884.6012152 15738553.7125608 19145916.1445818 21958566.360628 38301510.3331662 29340279.9339274 47260534.2446796 14217557.0797883 36753216.3141828 15667916.5508779 7368643.78938142 24730737.8109132 20177128.6171873 12041519.8801095 18455493.9700191 15047693.775861 24079456.3951234 34764636.3395062 13025655.2392972 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11188024.2680515 13889090.8870401 12628624.570454 11178261.6567933 12532125.8529897 11302709.5399023 13852759.1520139 13254254.6716472 18774861.8751685 11814331.7703678 13141035.4395285 12282499.0419937 13877765.2684509 12607234.1202909 12658077.3394692 12703098.4418321 13163860.0000404 12649839.5317331 11757908.0638138 11671286.0444007 11441788.3463623 10073692.5687353 13162754.3507045 12390255.254668 14028185.3059157 12818380.7804324 11800607.2105338 11467517.4502849 13846537.2888278 13768763.0421068 11197460.9346432 9783712.48267103 14380638.2894419 15599399.3452744 12100844.0205798 14098753.2629059 12984398.7637698 13029052.2319917 12002423.1139947 11332307.8364761 14826625.2597808 9854409.57071276 10551916.7824423 15453403.0021911 14080790.0692252 10602893.2883677 15041406.5402768 14131965.0653159 13024055.6795888 16123866.8548865 14327186.8631577 13219271.0117807 13130816.9190706 122231.6859 126518.9725 103518.2468 75011.18372 16132570.4366863 16334761.2011799 13578179.0575214 13669599.9089723 20127824.8536797 20136689.0655592 13399789.9855553 FA(22:5) 1891675.50936083 6679.630934 4284.775473 3367.268226 2762.435671 2767739.10143365 2616166.79115976 1158058.3870409 1205062.51860968 2625814.34445533 2508344.55946115 2186523.81761642 2209536.44915219 2281724.50021991 3715368.51780932 4280970.17181999 985826.977893659 1771952.34877757 1708092.41405204 3819647.28198342 1264677.20664412 1892895.26614363 2162749.148259 2125215.28044292 2179101.13564474 1511919.05448116 1814135.89965627 1169087.73698874 1022414.29986729 3617789.37368245 5989388.02011975 1476560.64513763 2256912.44345812 2375072.50466306 1955629.84347711 2129168.56499957 2021184.06046514 1149448.36997598 2046688.06455483 986371.774279219 2322418.65823748 2011259.64425103 1221884.10889127 1095355.28356269 2092760.45693617 3387700.65217142 1965488.49411822 2144830.40666054 1148593.96954775 1555922.9333505 2300060.75302952 4159112.16250732 1487554.99100229 996637.457378333 3454361.12106297 4308617.23859715 3630174.32033977 2098456.32716842 2262126.29961683 2144487.0829976 1492274.44936693 1340673.68515594 5097251.24233105 863392.586201451 1060692.74696264 2614520.83624061 2085654.7791322 2124162.42036479 3626171.74548953 2097371.30977022 2156467.81956773 4713429.77542134 2124570.5243813 2126647.61979077 2138424.01591039 12418.65076 6151.279583 4857.913079 4459.737718 2348899.80345155 2683729.55284704 1265916.33451656 1273203.57536217 2921112.11293075 2903632.51988476 2354039.41870635 FA(22:4) 8056716.64025255 12364.21745 8279.536274 11312.18348 7637.728859 9597557.1774216 9631331.3267014 8247533.12098905 8613568.88530012 6768020.46967302 6696164.85598201 9913368.81172263 9448626.38142882 9660575.22856779 11823327.8005832 14032293.9756876 6400998.67079074 10139443.5868083 9563566.69790602 11741132.2704991 8720495.27578097 10092160.2349328 8554439.66498936 9558937.97418368 9322635.94899116 9471395.02418103 9158842.74624688 7039287.50622177 7360587.03953015 11007859.512717 14873368.6833022 9609563.68060379 9051232.65726411 9555924.79387321 9693653.98964037 9191502.20984253 8815417.02909293 7336637.18694233 8974701.88175623 6761786.54533534 9290065.62034317 8619218.61878522 8224924.79650785 5529415.96559201 11649701.2809739 10632496.7984026 9626430.78091475 9878881.16672345 7823772.32703365 7607058.50831131 12350999.6159335 12440501.5092102 9089118.89427529 7305919.06165923 12159117.2446225 12608077.1492901 11706531.5954506 10030791.8844257 9993068.09278137 10191529.0375126 9938981.10389627 8562931.20159891 14524813.3187677 6780836.40790251 7505538.53637678 11258287.4732084 12378532.55793 9245723.44926604 12734371.6949558 10736528.4371546 10261198.8282534 14300972.8001783 10969514.7532063 10429587.8468173 10472253.4387641 20480.95672 22578.35711 32377.59302 27352.2159 10558881.8037528 10845261.9253726 9565196.21811748 9681200.68468502 7738895.31391094 7927224.03232896 11089090.6703736 FA(22:3) 477030.261725402 nan nan nan nan 312666.93936236 324511.520486583 232351.753191703 224447.900670755 282736.133183585 337448.095306868 130017.0442179 648843.985208939 974481.475298615 850815.965935699 760739.67580856 143231.619880506 259473.083545836 480460.212166685 1062418.12247892 311119.868015396 577763.317688509 499826.607919521 148473.253719411 596913.302426209 341403.335364269 343581.624489792 396645.265653143 494586.230073321 875379.301510724 2100127.62380812 315853.302476562 914649.849117295 455755.74323785 153605.251165917 560679.90041025 443455.93088018 195186.485923565 447491.29615106 223253.021457553 543367.896788107 747110.07763175 226915.898336559 104008.192236859 519712.660499725 653398.739989564 143219.748673356 602040.310046093 360765.985833558 357502.826801195 876382.153459216 1069476.5982417 512511.088107423 264876.152895684 746635.080385387 1075313.97496784 1737695.18291144 128391.936243306 617105.736301262 1004924.93011387 212929.067102561 246016.541010364 1572729.40503003 199491.258487903 378114.615492949 723686.303028427 595839.381521101 656305.978726769 1414595.84613199 144070.383820365 516959.53425754 1939022.80007736 167343.101554175 595624.164329691 556642.179293807 nan nan nan nan 398028.762400075 365556.87834587 215194.343534155 278272.714815953 381184.731584381 372626.625395545 617113.339304818 FA(22:0) 6002.98818041929 1235.830979 1169.368978 1347.493795 1265.182848 21674.0422037308 22062.2879849404 11567.4455002206 11896.2759438757 10150.6424989123 11601.2837324759 1923.60854401483 6741.57652272257 11716.5611379647 13613.4232922867 2481.48324428988 2661.91216406365 2604.91268493129 5034.12634937505 14988.4987543814 4037.156225268 4394.74256654543 7714.18577581037 2172.7241015207 7310.81929605437 2750.16109024253 5940.41835875466 13157.5488796794 20174.402537041 14550.2605806408 25164.7079641571 1975.68176290359 11883.5495199039 5631.01927377124 2547.46096329025 7477.44015807478 6515.34510401732 2386.3498236474 6978.79245060829 4484.57705653876 10611.7266396151 13418.3522376991 1923.14511144221 4444.97640942409 6240.56337229764 12006.6032864996 2254.23630859023 7168.87411920995 7873.7279386934 5213.98315442885 10145.9841000289 11150.1754475056 6890.03766322292 3133.51129754038 6841.31328375801 9129.7757276495 33376.9568807298 2762.60093054445 7961.82102038146 13636.4337749842 1084.6377978415 2538.39194175108 14354.6089422457 2774.55585024409 8922.49488476323 10578.8631101611 12263.1690193122 8514.43939983747 19160.7811309941 2031.6137699189 6983.55971213654 10275.052086368 2360.49093645277 8024.57828834519 6530.90975815423 1831.994927 1859.519876 1502.161821 2151.792039 33239.2063471802 28793.0616833039 11523.9269234862 14350.3766472474 15353.5359383421 15638.0619506585 9128.35157568849 AMP 41225580.2637768 nan nan nan nan 3965931.52721748 3953244.98402407 6760452.01714616 6856822.21269066 10125710.3192183 10075045.2889072 38332410.6685914 42960814.0858109 43851170.0623993 63356582.3065333 72106029.5134472 29548358.1844023 40018829.4865395 46473187.8940715 60890081.4521315 38750657.7818149 52148345.9258039 53836185.6638709 40181790.410823 43800537.2239007 39654211.3941768 28933389.5662526 24558964.8454132 21767202.0478531 49004878.7550982 66731505.6992842 37090351.2395814 50186135.9958848 54048726.7098998 38990397.6435306 42777568.8461161 43415941.1743477 38709254.887936 53908300.5960211 43660658.9070934 54194950.774507 57257538.1243448 49732698.5731911 21186505.7305164 34148459.9298569 51540814.7493376 39387494.6598582 43275179.56016 27994020.8041139 67361374.5110727 47261190.6146512 70294344.6701692 42297884.0592785 38038454.6485134 59527395.3874099 60546683.906882 46857630.698882 39160073.5829398 42812320.04376 43261625.8442083 40997941.8185436 29952359.1891839 66690428.980356 45673779.5422475 22076381.6283913 65728303.3832374 43425540.9908319 58914824.2731466 59392287.2781048 38530407.9315968 43519562.5385618 63721305.7353826 39460620.8650289 43602335.8554448 43443222.0481222 nan nan nan nan 3895335.40626938 3831038.19377808 6656445.90609962 6639321.25835355 9910725.66081168 9917270.16498685 42239304.1847787 FA(24:1) 99420.7716013902 nan nan nan nan 229526.556385256 228124.842666059 166148.975186904 151536.35945031 53357.5353477871 68375.3642531206 24178.640577228 127628.105480317 207357.263712629 175878.457523765 77193.3671596733 21663.2406998056 63304.0018610887 93957.7334862306 406137.633003999 76468.9548679661 108577.635890109 124483.242978256 31538.3855329802 131997.25530929 50637.2954911492 134938.841142314 124633.426983157 380696.631989803 173999.91263568 297981.990380816 60001.789020112 307596.430168574 57916.4920156119 32390.7130402976 135528.504497986 112209.269638015 58488.5985228067 74765.9556349369 69970.2820741924 130746.936460303 236328.141588523 48126.0731750861 36962.3438897177 133405.995721196 193058.126948022 31392.1097142726 150625.409006928 108914.136321099 70810.1090064807 176568.66157722 157567.184702794 100399.633419139 45967.5729557203 96639.7805712911 261761.836885455 1232568.69383837 34367.8136267744 146472.086126143 255916.576213036 21745.9778595542 53495.1969289998 207707.838636391 54533.9052791173 128882.919237716 104741.328731251 252047.895601336 135195.156369496 446511.021110811 29917.116790506 123612.66837818 153248.511145448 35794.7058231122 135808.912446655 120514.484324262 nan nan nan nan 367938.075087525 321105.617483104 176077.258614387 232061.109277301 87965.6837444518 87893.8201614569 151423.357836791 FA(24:0) 18195.0865917321 1569.363178 1391.943532 859.8168 1061.802112 16256.8323959073 17084.6448386988 9345.85108168817 9111.57695232004 7182.71744584919 8553.67069217686 3383.69575182573 18771.2294771171 28952.7128383734 25803.1905350781 7284.89725039076 5293.6644754855 7493.69725920047 11879.3596055431 41363.4660074286 9592.87751840022 12348.5210328546 19970.4129536465 4149.34930179344 15884.602841407 6475.27279584189 11954.326986001 20839.1680605508 56252.4775468934 33561.7568935347 82106.3100877346 5951.13792373832 34337.5796140183 11342.4055346916 3991.51595164475 20698.6306454791 16930.6095364798 6490.54103641317 13272.7033177768 11449.0803659579 19317.6071167107 28230.3867918791 4918.38747715342 5582.40936733581 12732.0796884348 28297.6148049324 4643.93379789386 22101.4358541825 14649.3678377938 12010.9305118316 23476.2117012526 21399.7439566794 14628.130987572 8538.52870254625 12323.1614724974 23867.9074295475 59206.5440594001 4807.97582473159 21127.1491436068 38570.2428460762 3092.9740237753 7394.74162775973 33244.9814817177 9993.21787998259 22787.8778326988 30951.1026143082 28117.348631305 20735.027229424 54101.395005734 4646.82152561133 19655.7177706409 28090.4077838265 4912.64588565007 20350.0162706284 19561.3101784055 2001.556926 2378.754653 2077.511105 1858.769487 28000.9406076503 23119.7109665867 10906.1702262507 14185.7666259568 11091.706078748 10592.9122526779 20983.4789057584 sphingosine-1P (C18) 131428.501076581 9006.694461 6981.533549 8609.251454 9396.899821 408071.82548671 316097.594856358 190075.388683056 189014.956186349 284863.378850456 301769.61307676 60538.604579442 164783.777621733 139500.661645874 357346.209961619 178201.496516548 154593.400130331 244940.709050739 158844.50336767 227646.515972556 209847.60521773 243186.669971021 277583.53276965 54059.7987954521 141451.07243326 115822.044305395 155421.411455968 221240.211852781 117504.139083326 320276.603003788 491449.594595857 190201.071823828 248880.390929273 259742.741370345 55725.0497063479 150288.576444488 145018.862859732 189766.284286412 347428.5207335 108069.135983578 449968.855975307 234056.141590057 228963.803574616 151800.513676898 126735.764852154 253712.812234444 54601.5653904139 142614.931318225 226746.372277304 315793.343523233 214428.315360625 297309.095025792 218903.08937886 281897.424199499 252508.478332304 183424.659691495 122329.475004002 51445.1521784453 146038.113578307 139039.049969472 326943.652169445 262887.115154839 359726.889229922 229620.631373517 131711.650404776 284094.725634433 151743.912912942 317862.661948275 279818.667360899 55105.4530424856 135828.575876677 261592.24432388 55396.4835076112 150117.085828846 133677.56545659 52569.29309 24532.53305 11345.48953 8336.095589 223245.164240302 242444.35765178 191677.51783086 216066.488780243 296683.792990483 308672.432704834 154597.00282464 hyodeoxycholate 8405.72828197715 nan nan nan nan 6664.94173621035 6335.77975217301 12983.7728760083 11246.0428424142 6126.24482694468 5719.50577680811 3007.96692473238 14419.5300194066 22238.1625372749 16818.8118868003 9622.47173983235 7870.72413802351 6931.73116823991 9583.22152398311 11508.9645280879 10669.5650849423 15678.9175421899 21185.5614370544 3351.61565694994 12890.6808519627 5316.97161405559 5104.03918438275 12096.9317728279 28806.3264385996 15473.9982655307 7940.01442986167 6847.88722489158 17083.3165713974 14986.5678822511 3482.504579296 14035.5142086801 12155.5110980355 7542.2472562763 10030.9017440882 8031.11237219634 11265.2504938778 22734.5128875095 5717.32972415748 1082.39996098566 4996.46451126223 7091.62053012053 3033.97808367404 16697.0231157919 11324.5856091382 5732.868644357 19687.7042431372 28896.2527130519 15194.6304119311 6337.12494506963 6744.51251381297 5048.32164046254 22679.614756748 2469.25965931996 13013.3326398114 26583.827880634 4564.58250891182 5713.45899512986 25538.2192116736 7261.60487103286 9428.83579555462 11564.6321616458 4655.81920266775 20225.3611528134 16302.9911135108 2497.19165812352 12409.7818299761 28557.5670068809 3554.11786540149 11334.6542061758 12438.4653752871 nan nan nan nan 6998.42014684891 5996.96800021491 9344.84541087868 12405.0715962428 7885.29968595873 6657.17515453835 12779.7943884175 ursodeoxycholate 65877.2381688114 2658.049864 5053.69344 1694.467555 2055.952763 14593.1852896187 13574.4734743358 22016.0772363712 22249.3648979643 636185.426610592 629656.012095745 34969.5783475594 70464.906692591 72245.4381052923 103225.416946186 31039.4516771627 14931.3167754815 16791.5771948147 15123.5518316144 25718.4579157992 16375.4375844035 99098.8197699873 228000.72562559 36586.0118069079 78249.7259836442 8108.39517041111 28519.0533317294 59523.4343256562 19532.2986384777 252752.824676293 21946.1085828924 7340.2533458942 30039.5275168129 33135.6051551137 36680.8974323283 77293.6621452702 73215.0174899873 52483.2663606277 24508.8266512205 11163.5055775412 170276.269546062 45270.3870506273 10336.1799213619 11375.778275183 8912.11870692643 80643.4561762362 37907.8095518773 81884.3015546369 80292.2466213418 16177.715061359 21389.7079817379 108971.334657973 46763.9367169893 8407.32906910896 22467.0800250484 15636.2404589735 35334.9290011486 35920.7237945984 83240.077316974 81120.3846240714 9990.16515410361 11272.9306446652 122759.833921747 40650.6925587382 16661.3953477619 24818.4141150002 21117.3522502184 173674.917112487 65576.1447190302 36333.4508945004 82536.8785049057 48823.718776133 38591.2200948881 85020.6794661171 84555.9960012786 1072.920897 652.4124851 1015.786888 1787.596498 15750.8017638639 15280.1593672894 25777.4409901378 26314.9044728946 749357.057509079 741987.483951576 87124.9078744104 chenodeoxycholate 27673.4818682528 nan nan nan nan 15380.9958942244 15943.3970161256 30633.2666723387 26697.6458658118 329546.933209768 329987.363913984 30823.3448753566 26961.2310232993 26957.9358854313 11498.230273922 18113.8314735364 6190.06774195436 4902.80631906378 4838.61850888395 7286.6311902363 5985.75505822242 4313.12672826054 48116.5415564772 34577.471656636 31053.6861072588 3747.49044730677 39471.8836462475 2718.84179823613 7579.91190973253 173865.381868604 51990.4879097292 7560.90140309552 4467.47228200425 12398.905472006 33705.83196369 33385.8798410011 34124.7784863541 5153.1241864449 8946.54188271172 3109.48648175241 82471.551252444 53180.2401711004 6088.26069254249 16151.6092932896 2151.13388062673 38763.3515361049 30837.6736508736 30500.7232309097 3712.0640070236 1602.24315859007 17348.5328379743 2659.81084515683 6540.90434931553 1583.23117307292 9777.8715982516 3963.23931400837 36068.0645658717 31230.5250808449 34090.0007097971 33426.7806137371 3619.31934712348 9466.75640475058 3547.42737949797 3138.52339074109 2370.11257037762 25158.3525063373 16160.4113725418 72884.9410358159 3500.87722297485 30608.4461605026 33702.6534759216 102132.617499698 32298.4879972318 34115.2133250746 30980.0872317509 nan nan nan nan 17279.5941777165 17651.0872293159 34244.9414679271 34423.1249344256 386870.001709475 396968.651155924 32960.9407179418 deoxycholate 63832.8629275277 nan nan nan nan 39709.8262643752 37231.4414980666 71245.8908093897 69919.6051492263 129299.017456205 125843.425779861 76020.7552432269 75117.5019764069 71440.252808791 77143.8895163293 75638.8301340776 47644.2519699516 42849.6750150283 39798.4151169975 45168.2368087181 44541.7836433654 76809.9210084963 180693.14692425 63825.033014622 71133.0969385999 18345.0269150169 58447.3036457548 42255.9187525245 66406.3449421778 134745.283016675 49351.5628188637 30785.7987813047 54372.3036110035 81552.1410376377 67816.9890624085 72409.8245087947 71813.8919690921 34673.064656196 54525.5053640899 42829.8061725368 92921.6230009206 146808.642519378 27337.964161519 20788.5528848836 22618.2392262299 44871.2891034398 72024.4694951912 70434.5931468351 42308.723210238 34116.6320647995 90118.2574486482 137774.627217148 58752.6974149726 22630.6656279251 43570.6703252694 21193.0600322695 79570.4950637711 69567.3629139358 77511.6236487896 77686.1622369735 38170.25366735 29564.2064073932 135190.636834424 42172.0506452211 32631.8163542396 72125.5480381024 56499.2276422999 132390.532572222 49896.5239780967 75264.5468003695 82611.5811822204 164510.271608612 77377.0101960967 87243.2773707297 80060.230370467 nan nan nan nan 46630.8791325576 46918.9587848782 76131.4728658968 80459.0948366116 144787.091428067 147070.603805018 80084.2623797465 cholate 232496.843559729 nan nan nan nan 272961.975662597 257411.243625881 359229.82935836 361283.985917354 1764059.41529754 1757304.34074276 154236.73771141 241755.500070676 248273.719457842 38125.5540348855 19142.0881799334 48512.1864772743 7822.1914198396 99824.0437954591 13528.2880684513 37198.2636848302 2388.69802183222 715014.470825928 159526.554006805 252456.787093128 6352.61193309019 615108.240335015 3298.77979015368 3596.12332281976 1681174.60806693 415325.424735988 9686.29613649072 15348.2160781751 38153.6967813452 155905.676048955 253442.64299978 254731.338794056 2138.6191099032 65948.2267030329 4268.52771118688 1103157.64185964 737555.109410629 6104.95867046982 133555.180971057 4352.40590838851 101292.94605712 161104.178083817 259076.132349033 2823.57188217125 4751.6280628588 125752.538564268 2964.45717515986 94689.4318166455 4630.13539541125 67503.7062422681 19231.8917233454 221243.094653193 164442.437033233 263624.383876418 270797.137568419 3206.46668043332 40216.9066186865 9157.07457198787 2426.93972174694 10328.0713542032 304234.344017635 46304.1881043999 118774.944772953 5722.64906494826 160953.19673058 272884.787841712 1227277.21142057 167946.819010514 278144.842897965 279113.027669483 nan nan nan nan 287090.012510949 278053.9894103 392373.278102323 396635.923358898 1928560.8929135 1926037.13153186 277822.246686828 beta-muricholate 14823.00144979 nan nan nan nan 17005.0532460944 14804.6870811236 22210.2656560115 21121.3345113061 96112.1959704697 94126.9702548455 17738.903275097 15998.9379157024 16909.014364181 6806.91463795788 18313.2011077624 13351.9167774646 5569.91984858618 14695.9162436926 6376.41532020196 9196.56949384331 3841.68625710206 14291.0996350456 15419.6291829004 14810.701391798 6665.92662964565 45379.5118682002 1821.86661835336 7018.48698645054 23319.7032678149 14763.7818595221 6946.30781895785 9471.95112380481 9510.58613386592 18254.4373896925 17687.595136186 14920.4450022799 3134.37781916984 6304.36250587158 4967.23894091754 18285.1674618832 39044.9470186988 6638.91453602995 7071.20815140531 4928.80169446235 6100.98455473196 19184.488541182 17793.4309078998 1792.12099406264 5891.0733048099 23138.5811420757 4315.72390462929 15241.7547605466 4035.11274915222 6925.17090106458 4640.73815412189 22339.5269256887 18214.8619705499 17977.2963798426 17156.6347241559 7508.45180757961 9354.86863920088 5653.40638858733 4291.62302638305 5429.42588958751 14030.893176298 25262.1858449445 9658.94323536888 2138.20804034635 21305.4371662223 15788.0183467815 65775.5024301076 20462.8828864342 19818.081885074 17493.6038299459 nan nan nan nan 16606.9371500073 16174.3858809674 25656.6997409869 25913.1626339035 110148.317004408 110649.960882283 20367.1477191318 alpha-muricholate 43910.1172709841 nan nan nan nan 32130.2898941891 33957.0321858898 57876.6098032767 52219.1577792983 146251.660661391 179356.868168182 16190.2805217196 54466.9457033931 84282.953551883 19134.8611327519 56432.3957562368 27387.3008582052 17531.2292319453 28914.324426488 66162.1120134446 36468.0026463286 11867.2885985436 31902.1789200232 18907.6139198152 54486.154656945 25823.1446033567 42526.2402972532 2435.04485988665 66541.6194134745 90099.9266259142 91679.2415522405 25977.968535746 97539.2429425158 44799.14316409 20436.3725620923 53682.9667458713 46135.2105665917 5951.98243944985 42350.0935869599 29797.347137096 56525.5445842297 221890.71937192 24083.6915937746 10132.3803714412 16355.966508262 7554.56294867395 19092.6452069384 56646.254106715 5691.29003640762 33683.5862341428 79985.795970017 10985.3579841325 48101.2720405282 28761.4089113894 47430.869753593 24725.0331497307 122103.703930707 19754.8634356484 59625.1905527008 97044.5098682463 20966.1691932868 24050.4703626957 22932.8487076457 10950.6875794795 45806.7460389332 75769.573561018 58467.9964517425 19697.5803457126 5763.97144891139 18296.5771831814 46934.0242153016 232942.209071137 20078.1931408281 52938.2190384943 51464.6090842704 nan nan nan nan 39684.8998138341 32384.8760182588 49445.7371046805 65733.9812892089 188806.461356456 181020.068233733 53567.5081904207 glycochenodeoxycholate 20903.0859001394 2288.674842 1558.030557 2159.325633 1459.847419 13375.9636591074 8532.01804613458 9830.323509968 7559.65110844908 19130.1831905635 24529.213054371 4827.51648580193 28318.9358646705 39199.5796338097 29931.8274674715 20476.4511153856 6908.15911912905 3698.08965862077 11782.8222260732 30748.6020139177 309434.166047979 8069.87484958947 63254.1563407175 6731.53228354175 23814.4407984228 6416.93954622 8418.26455650001 7274.93359931523 16467.2978686982 47947.9183507222 58692.957043293 6316.92490139641 24792.5300877346 15738.3823091604 6104.63642685071 24486.4729144297 22196.1020766463 4471.18683481213 18865.4300544019 6440.55027198138 48723.1953763412 36384.545138083 4519.43679853092 5884.30501703166 7514.02804992594 16442.3522013468 4818.82775759695 24591.4140065028 6229.10661011632 21879.8908614733 38622.0878912057 6783.71697234746 11063.4902858063 7159.55212203631 17409.6780554018 15907.0700813599 54971.4938589711 5423.80380754027 24115.4896555727 46375.3911585391 3496.58951985589 3798.32414687478 12884.8033010305 4416.55284295866 10184.6141067961 25882.5584937172 6343.35816913404 28664.7722003551 15719.8435065087 5029.16377648883 23587.6327359894 52052.7708062368 6407.33890240491 24931.3457637526 26615.018091837 12919.24084 6925.713778 5349.133786 4206.602969 7231.79938081059 6787.94744133545 7618.21482871197 9525.58154671029 23068.7400203457 22426.8641665853 26221.8627850906 glycodeoxycholate 23461.348267757 nan nan 620.7615126 2003.755559 9416.28582308457 7635.68425470622 9872.9338359509 11318.6971822484 20237.0354584334 26728.693990295 3045.96435427365 27389.3496797257 45934.3791299183 18676.789317054 12157.6179802565 9103.605255311 3442.34877471472 12674.1711253057 13984.0750901813 740311.917622699 10091.8277135626 45550.3958752266 4084.65955805782 26357.2034113591 24924.2324606286 9350.97389388394 11872.5434959157 21970.5947328894 21952.5057673735 20921.4032797304 12568.8843607117 22548.5418437357 17289.1262263456 4249.1241430759 24301.7071546457 22531.6780586439 5818.62849546736 13559.8210470414 6705.63617609885 32240.0273626741 24110.6105244464 5474.01481578368 4069.51302057266 7166.89298586856 10252.8935573444 2922.4350870997 26921.0678429684 10326.8391171392 8977.44874877471 112073.33052216 9572.59227942241 15355.4873975971 10023.3390165988 9081.90897926284 8399.80149413897 44005.2708199899 3857.31789916041 26255.1227268746 47986.4714440567 4301.48181725544 5896.73175755382 16550.7982510221 7583.89015735082 35412.0683915808 17385.3678382708 13595.3058215679 15573.0760989856 12190.8458676092 3551.10033560326 23061.9319518082 23141.4436080862 3374.95009124637 25377.7567192929 24863.0283482222 5615.535994 4583.610179 nan nan 6517.80176212856 7499.50607239632 7166.55903261801 11132.4668967842 23765.7537259825 22050.7292287123 25074.4118192047 glycoursodeoxycholate 11313.3000159754 nan nan nan nan 2940.7969025453 2759.92779237605 1855.95530132206 2895.22776243774 118625.982665946 130681.784713729 3506.37177510268 12567.1438934981 16523.3714360448 30861.5341721754 18774.6035554844 3644.21466831301 2126.15912995568 1341.25146706436 6894.70735375351 130303.746999235 12365.1212016576 94532.2632302785 3636.02200856016 15073.6033648687 6100.65023998479 4501.61420409297 3900.1778064387 731.426427107087 39491.2519876082 11345.7459307777 5386.59290504117 4847.64572773426 6576.85478051525 3948.32977365932 14382.1919446873 13074.1223054108 7903.61741688051 14046.2104984161 3538.48182346281 36993.7619472358 8033.09626475925 3168.96176878547 5776.20891484818 4719.3975576636 17390.1691282665 4018.32708374932 13393.1078138821 3903.68209488135 21761.9025577348 25122.2672039924 5679.01808447013 5074.46268035774 2804.82742492644 7451.62647023155 7042.75480904608 10209.2829742953 4082.59814440321 15032.0839463283 12669.5917511682 1903.27749619294 1308.92611113436 16049.6519878615 11989.629005059 3011.54527620692 4841.92943787746 5482.97797024437 29000.9443074187 8794.36337185735 4160.22809319001 13683.0122210894 7559.65539671746 4378.00491790823 15943.648140489 13745.0732276991 nan nan nan nan 2817.62693580631 2734.7639089698 2995.63002742948 3917.03581153339 167156.658434623 155205.031377207 16588.6512480149 glycohyodeoxycholate 11295.5386098844 nan nan nan nan 2992.3980810103 2893.36386465388 2555.95185199098 3341.08881626992 117681.775203079 130406.847916572 3506.37177510268 12644.6830030858 16556.4588774769 30464.6828464601 18355.943025848 3781.17333923508 2126.15912995568 1133.2215715551 6894.70735375351 130568.978516482 12377.03971687 94940.3954232843 3657.62975427176 14202.2670629236 6214.45927724939 4439.0154024594 3900.1778064387 576.213863794327 39558.0193230722 11217.2952807923 5061.16008742423 4961.33743289723 6576.85478051525 3948.32977365932 14382.1919446873 13391.5028556128 8293.56393473497 14474.8481106591 3538.48182346281 37081.3890569512 8292.08095105564 3301.46640603103 5871.26496560108 4613.2093730946 17199.5203778528 4018.32708374932 14938.1151544237 3903.68209488135 21380.1536532336 24459.913955959 5338.37232196826 5074.46268035774 2798.15674412541 7142.00959434258 7087.56238237055 10209.2829742953 4024.33878155147 14743.663353756 12794.0164374725 1458.95291465506 1366.64202100737 15669.4728050946 12153.4172864305 2825.43438324258 4701.34014466157 5101.90770999325 32737.3721934817 8861.94656713748 4093.37761643158 14847.646512516 7799.07850989938 4378.00491790823 15943.544665263 13741.5334355267 nan nan nan nan 2875.52425851907 2916.52811363493 3431.23679468484 4437.15665766769 167031.070565355 157113.625352145 16610.9407263175 glycocholate 361971.006353409 nan nan nan nan 98753.7806581679 98358.8212985935 99599.5735289663 104012.166781981 222224.768074347 222857.853640395 237561.31054125 374646.31242438 385459.245715431 166955.322611958 347680.919674891 274056.921826768 12385.6833121194 54224.286665391 319690.876966731 14949208.9480162 30903.0321717628 751655.556030933 240626.843059063 389562.434177659 189933.256431979 162084.682631039 50509.0069244623 20282.1176796219 315927.169963813 370636.27861173 54492.8363098428 391488.692415432 170141.145835875 254801.668051706 391195.695383761 409051.426541373 34193.4160659437 698393.081147346 6706.94018365772 538530.119046188 657167.57293729 22653.2169297766 175419.047491702 149522.009550281 198627.865729865 246016.94256911 386876.997435304 16481.4398746502 510676.926224668 723083.835060885 14697.5844096812 65901.5175462494 117748.995042587 238790.091293032 263497.274657904 353469.129732951 247234.418343158 398258.024289298 396496.678686834 32245.6841503226 42332.8979295121 87589.4647293447 17367.9385620062 210228.766457516 184414.964564192 112127.954802037 535231.418519529 108940.031646858 254591.89336307 408581.010367262 407155.036235227 256670.644648811 409405.545333523 404523.618000366 nan nan nan nan 98176.5328567911 96128.593077866 99375.2431214168 100300.966999608 230619.788509192 227359.914193801 413931.373135604 glycohyocholate 362327.873540902 nan nan nan nan 100699.722407102 98189.2370010033 99599.5735289663 106269.766401212 221874.627416524 223188.45992225 237343.4715856 374516.390236717 386190.555752667 166749.989593688 347641.747034813 274950.055736756 12385.6833121194 54117.4626549655 321103.849613933 14955342.9260183 29827.0521650361 751764.954014238 241002.048738454 389600.691472595 194608.40580793 157650.239923372 50781.959401625 22822.8934549544 315947.338915976 370065.655286963 54343.6651616153 390909.449030857 170141.145835875 252783.183789932 384964.099566779 408542.628592256 34193.4160659437 700288.698856881 6706.94018365772 539419.712286405 655786.736021638 23008.1277517317 175419.047491702 149522.009550281 197336.913214419 246016.94256911 380598.723980199 21290.7512380792 508871.086244927 710045.752805599 12691.4640821498 58825.293480403 118137.391309604 238790.091293032 267357.362054366 353469.129732951 247254.156126474 403148.053443452 402453.719484818 32529.3141683973 42462.1044905871 87963.4595032734 17181.5337411996 212097.443973737 185277.9230617 112127.954802037 535006.553726015 108785.992853785 254591.89336307 402270.141671123 410536.758919259 258335.925236151 409558.799973535 406374.500816301 nan nan nan nan 98001.519237673 96125.3611695543 99375.2431214168 102102.377814908 230619.788509192 228054.937139904 411945.514934448 taurohyodeoxycholate 55545.2611818666 nan nan nan nan 33408.3700474687 31307.2530302657 21911.1662532716 16757.591319061 nan nan 42279.4739144653 52993.5859933733 57800.5059222381 14153.3725000514 40196.2567566925 31408.2643941553 19278.4342803935 30239.0688115827 20058.9091501939 3217996.39504429 16898.6284720402 36707.7089636802 42351.6338932677 56563.7755686572 9205.45869192012 15259.0521208863 11524.2611106701 28442.4116641669 18292.0664162716 21720.5044302152 6554.65570263605 20685.500307999 12589.9106686136 42324.1109345033 58089.8055778571 59046.3097412701 12582.2293073705 18570.2189526642 16323.3404992601 19006.0285814324 32833.2807244776 21611.6132464357 14340.3395732859 31477.8446913602 12908.8418733654 46332.5790275818 58268.706639341 8593.00268592916 22004.462840331 270359.500021384 7643.12683023164 10864.8714094991 12914.5226404113 22031.6065030095 14275.1571380862 55252.497300719 41561.9966636434 59029.6694855434 61316.9089572838 31487.033900028 15171.6318752713 25428.0241496683 12973.5385759841 7415.19239640367 11527.5801575134 15517.6560644084 32639.469096953 21505.643305745 49068.9743128795 56457.9494702606 68157.1333531291 47423.0371779783 58368.6599673089 61159.8601825901 nan nan nan nan 34660.2733228114 32947.6745050105 21823.3607266506 18803.0192859131 nan nan 58347.8553040353 tauroursodeoxycholate 11899.8293987909 nan nan nan nan 5140.21271488596 5375.68508649297 4757.50606175156 3381.19094525125 6923.64827451748 6229.58474247284 5409.58213938454 11027.1665539695 11876.7101868252 18347.8010147178 13417.1413216905 8737.4377680565 4761.24680039836 7382.27408446388 6593.83556621922 288603.77602383 16279.4063842595 47737.2403802688 7513.65713235676 11621.2256532932 1692.59258377707 4690.55456455183 16101.9234913562 7116.9115381897 14634.0464112352 7264.45098467954 3838.22879796975 10266.4582320393 3932.83245824535 7943.99044229503 16028.2407143717 13014.3133701095 9383.89822486842 8927.12685133714 5494.38659667297 27468.2203570715 21400.9602158444 4314.9593961877 4506.80461490277 3969.95825636449 7709.60771943768 8626.80162310208 12620.6390298385 14330.2833762587 9998.38992369515 21240.5577534077 10562.9887802683 8727.13526399662 5152.63400626896 9104.59951618603 6725.44882422718 30049.3554302669 8575.60597598249 15034.7750452109 14435.7211134254 4208.96928775977 5012.36177087026 15617.55975015 11416.5694407554 5615.43459953567 4820.41174071674 4949.54408116686 21127.1540238504 13056.1901049564 7617.96726729258 12301.0890518272 31903.8792690171 7217.97384601446 13228.7764906281 15144.8621421041 nan nan nan nan 5712.32143606872 4369.24013577907 4491.13980603938 4747.20661351737 11384.9258157218 10079.5245171998 13463.3472775917 tauro-beta-muricholate 902840.453850525 nan nan nan nan 318057.642229675 313232.573855358 198522.58958642 201014.060311543 31276.7824538777 30823.6322687165 812731.185918185 944798.404328063 963008.046843868 160810.640363478 514744.372607925 674677.776460298 322445.018746849 778865.04265666 157639.023257453 43660478.7469154 429341.952105366 337528.336397294 842381.910113393 983966.745756273 60381.0847129337 197436.429396939 137743.517953683 350934.160381738 164690.467362046 199569.370061899 110077.156359287 176236.980239182 49617.9574941735 840387.214186685 994836.55980804 987272.057441481 193551.207635562 213271.217560831 417165.987051343 235605.147167264 451716.61187483 394175.200749055 121547.419606452 832622.856016436 96139.8906844927 857966.564859946 1011533.60181129 113667.872940186 203678.725140674 7677733.06986198 99571.9514228863 190109.394875131 275273.85446193 373304.496573659 96572.0574486614 1413974.17998572 877552.645507978 999633.142402948 1036580.9262305 566507.847604679 346642.269406859 269727.490552145 193949.031117144 110421.351645719 78725.0257320585 325225.559255241 396337.395187797 189855.879267248 908537.292538837 1070030.75016377 1179100.6187729 906084.317870844 1076034.88676049 1058904.52223198 nan nan nan nan 349379.122632609 332644.983787231 233359.079930571 234378.910170738 36947.5566656702 38267.9737739901 1018114.2284168 taurohyocoholate 885695.953899809 nan nan nan nan 314710.380980238 312413.809003005 190292.647352909 188729.736304596 31395.2219519339 31104.2456482631 805444.464892082 954847.395169672 964901.189460978 177809.745116211 514744.372607925 674677.776460298 316812.005675145 778865.04265666 165963.44618934 42658994.5903708 422867.085602607 348554.250052575 809593.256060426 977903.61253464 58498.231428892 197436.429396939 134575.021998857 350934.160381738 180534.888000795 199569.370061899 104626.553575301 176236.980239182 56168.3539002276 823725.750930254 975494.368628446 979176.101041229 190326.088771435 220858.175816056 411365.494085911 253325.125335304 465144.0095743 389697.910354259 121547.419606452 832622.856016436 104996.984657778 845609.661635751 1011741.64620873 110758.942341796 221136.949431038 7677733.06986198 99571.9514228863 185767.057845593 270123.402311793 400162.786625385 118849.388035676 1370421.29587526 846526.266250574 1008064.92450758 1023517.4522067 566498.323923819 340628.205450061 269727.490552145 190895.737903986 110421.351645719 85409.5112966002 325225.559255241 432481.275787459 203076.608965358 878211.940100412 1057869.68964138 1208458.41154391 870956.291998113 1054094.58636067 1055022.77749833 nan nan nan nan 343268.667179718 330199.105323154 222715.316775778 224069.117567638 37041.879321043 38374.6361571299 1146175.17889811 tauro-alpha-muricholate + tauro-beta-muricholiate 1165420.29837575 nan nan nan nan 411134.480519045 408712.892359745 298535.629074553 298918.372039504 97295.2923954884 94821.9035871852 1033686.15481742 1185383.79174279 1211022.39498922 372454.80421581 797303.331064374 825957.673206854 419804.562048507 957550.451178567 347785.595182949 53701281.542155 528986.872564268 664876.750515088 1089002.40044065 1256216.56303235 96372.6083269172 281014.365690712 200871.729530497 426884.618727981 438444.019575509 375735.385621958 145947.993955027 334688.748166484 123102.788559501 1087490.83945087 1247024.16079065 1259901.85651825 253175.042850391 418323.653580071 511537.044843017 624766.169798475 826785.428099927 472007.721741053 219635.439883562 982509.767560552 208391.952361521 1111720.31601294 1285352.83102878 155590.478267731 431676.763857355 8508862.73449115 172586.426889532 247720.174295913 346599.186810698 702687.751139731 249193.386908908 2009329.58727772 1125645.15718971 1281806.95884956 1309821.90577474 696079.382789391 429820.089085606 405465.451536969 262752.805568757 163976.210925502 167575.742937502 416046.346049714 779453.392220643 321251.773613182 1147924.70756916 1332016.63634882 1831686.55924225 1150096.87863433 1340932.19751647 1340170.09744109 nan nan nan nan 436641.401778906 424323.913078562 324895.688601075 328616.395156921 101769.477447289 93745.0718524597 1322390.21791013 tauro-alpha-muricholate 227474.060201954 nan nan nan nan 76648.9869380548 87060.6755695733 95295.8386726317 104298.863217627 73420.7461318899 77050.0973655689 67247.8010729283 146854.941771196 199823.513705949 294974.808371783 780651.592486816 125052.141465462 185078.645613197 167301.974430516 209175.92713467 20679680.1189478 266404.517974231 318801.180272773 98540.3375865206 221663.358744156 51986.4960547687 65479.1637499562 39035.9028453069 39358.5184789492 287899.891136747 277586.713567733 71069.4999279993 144655.476613038 95736.2413768056 92487.7509899944 209372.565314328 224868.126576338 134025.223071198 368686.154875723 133725.705323253 314111.470034052 431531.580206155 169850.627572264 146526.582680873 294400.03352638 109274.68387848 86565.345625747 215508.781064627 28225.1798022436 566549.463552792 1785438.17144243 111665.552576936 53827.5440892326 94731.9779215579 611874.600155037 197214.143548007 1476493.0357776 101418.89978943 238558.085546143 228161.730774017 265404.968202958 99459.5155906747 230464.312291035 190792.980639836 38090.1022924881 81801.1797891892 167776.171741558 517822.047803273 144536.258902853 94983.4235601717 203761.8651973 887724.34353346 91882.0210198888 183035.412834272 201171.502119914 nan nan nan nan 73598.9619823355 70371.6098858771 98136.3329041528 105950.067165644 94790.001066431 82135.1267828174 256835.037675915 taurocholate 5950985.53978989 nan nan nan nan 1579116.09496024 1585184.78551819 1039113.13216754 1030717.66425202 158355.200655275 158220.283457369 4165521.83440834 5968393.2296821 6236333.28298328 2373644.16171943 4216610.25891468 3975798.34124577 1391718.69366061 3668790.52330891 2397247.14268029 149253216.906993 1577998.25887424 5288489.74603327 4504792.79398188 6529701.63141199 341186.570790262 1426438.22789864 552648.397008604 1508170.45546166 3369070.77919948 2031295.24805504 594354.277474159 2004999.00105596 644461.23248458 4467004.45004204 6418243.89914795 6598009.33653387 714404.056826431 2877923.72852512 1354792.36908282 4012825.4380234 5518683.22776521 1665225.24806422 1212673.91155796 2758593.43460559 1382559.73234724 4579005.55861378 6598446.390329 385889.418791168 2348150.38951974 21606810.1879559 966832.71852444 811355.861112911 1307606.71990563 3858865.86134039 1107989.79600203 14275046.376556 4685531.87247143 6731060.79254728 6905213.46206055 3519983.39730895 1414334.13351979 3915112.17795856 831214.894465638 448051.651941403 1050960.97907319 1249305.07816615 7223704.63180383 1994009.65172907 4892831.62404454 6924952.14364013 13023362.049851 4897447.69753661 7005538.51092133 7014867.8727432 nan nan nan nan 1768621.46084607 1701450.6384572 1112528.90183704 1105195.81787609 166794.052889146 175855.663724508 6887890.32548351 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name formula mz neutral_mass refmet_name rt lactate C3 H6 O3 89.024924 90.0322 Lactic acid 1.08 2-hydroxybutyrate C4 H8 O3 103.040124 104.0474 2-Hydroxybutyric acid 1.88 3-hydroxybutyrate C4 H8 O3 103.040324 104.0476 3-Hydroxybutyric acid 2.16 serine C3 H7 N O3 104.035224 105.0425 Serine 0.59 maleate C4 H4 O4 115.005624 116.0129 Maleic acid 0.75 succinate C4 H6 O4 117.015424 118.0227 Succinic acid 1.6 threonine C4 H9 N O3 118.051024 119.0583 Threonine 0.63 taurine C2 H7 N O3 S 124.008224 125.0155 Taurine 0.61 3-methyl-2-oxovalerate C6 H10 O3 129.053224 130.0605 3-Methyl-2-oxovaleric acid 4.27 ketoleucine C6 H10 O3 129.055424 130.0627 Ketoleucine 4.51 glutarate C5 H8 O4 131.037024 132.0443 Glutaric acid 2.68 aspartate C4 H7 N O4 132.030324 133.0376 Aspartic acid 0.61 malate C4 H6 O5 133.015024 134.0223 Malic acid 0.85 glutamine C5 H10 N2 O3 145.061724 146.069 Glutamine 0.62 glutamate C5 H9 N O4 146.046024 147.0533 Glutamic acid 0.63 histidine C6 H9 N3 O2 154.062124 155.0694 Histidine 0.59 FA(8:0-OH) C8 H16 O3 159.102624 160.1099 Hydroxyoctanoic acid 7.19 S-allylcysteine C6 H11 N O2 S 160.044124 161.0514 S-Allylcysteine 2.41 phenylalanine C9 H11 N O2 164.064624 165.0719 Phenylalanine 2.92 phenyllactate C9 H10 O3 165.053624 166.0609 Phenyllactic acid 5.36 urate C5 H4 N4 O3 167.021424 168.0287 Uric acid 1.27 N-acetylleucine C8 H15 N O3 172.096524 173.1038 N-Acetylleucine 5.42 cis-aconitate C6 H6 O6 173.009124 174.0164 cis-Aconitic acid 1.13 FA(8:0-COOH) C8 H14 O4 173.081424 174.0887 Suberic acid 6.29 hippurate C9 H9 N O3 178.050324 179.0576 Hippuric acid 4.35 tyrosine C9 H11 N O3 180.057724 181.065 Tyrosine 1.68 hydroxyphenyllactic acid C9 H10 O4 181.050124 182.0574 Hydroxyphenyllactic acid 3.78 indoleacrylate C11 H9 N O2 186.056024 187.0633 Indoleacrylic acid 3.61 FA(9:0-COOH) C9 H16 O4 187.097424 188.1047 Azelaic acid 6.7 FA(10:0-OH) C10 H20 O3 187.133924 188.1412 Hydroxydecanoic acid 9.12 kynurenate C10 H7 N O3 188.034724 189.042 Kynurenic acid 4.37 hydroxyindole acetate C10 H9 N O3 190.050324 191.0576 5-Hydroxyindoleacetic acid 4.98 citrate C6 H8 O7 191.020024 192.0273 Citric acid 1.12 FA(12:0) C12 H24 O2 199.170424 200.1777 Lauric acid 10.74 FA(10:0-COOH) C10 H18 O4 201.113124 202.1204 Sebacic acid 7.49 tryptophan C11 H12 N2 O2 203.082924 204.0902 Tryptophan 3.61 indole lactate C11 H11 N O3 204.064624 205.0719 Indolelactic acid 5.49 N-acetylphenylalanine C11 H13 N O3 206.081124 207.0884 N-Acetylphenylalanine 5.62 FA(11:0-COOH) C11 H20 O4 215.128924 216.1362 Undecanedioic acid 8.16 FA(12:0-OH) C12 H24 O3 215.161124 216.1684 Hydroxydodecanoic acid 9.82 FA(14:2) C14 H24 O2 223.170324 224.1776 Tetradecadienoic acid 10.67 FA(14:1) C14 H26 O2 225.185824 226.1931 Myristoleic acid 10.93 FA(14:0) C14 H28 O2 227.201624 228.2089 Myristic acid 11.25 FA(15:0) C15 H30 O2 241.217424 242.2247 Pentadecylic acid 11.44 uridine C9 H12 N2 O6 243.062124 244.0694 Uridine 1.86 FA(14:0-OH) C14 H28 O3 243.196724 244.204 Hydroxytetradecanoic acid 10.55 FA(16:1) C16 H30 O2 253.218024 254.2253 Palmitoleic acid 11.36 FA(16:0) C16 H32 O2 255.234124 256.2414 Palmitic acid 11.63 gamma-glutamylisoleucine C11 H20 N2 O5 259.129424 260.1367 gamma-Glutamylisoleucine 4.17 gamma-glutamylleucine C11 H20 N2 O5 259.129424 260.1367 gamma-Glutamylleucine 4.17 FA(17:0) C17 H34 O2 269.249124 270.2564 Margaric acid 11.82 FA(16:0-OH) C16 H32 O3 271.228024 272.2353 Hydroxyhexadecanoic acid 11.08 FA(18:4) C18 H28 O2 275.201224 276.2085 Octadecatetraenoic acid 11.09 FA(18:3) C18 H30 O2 277.217724 278.225 Octadecatrienoic acid 11.3 FA(18:2) C18 H32 O2 279.233924 280.2412 Octadecadienoic acid 11.5 FA(18:1) C18 H34 O2 281.249824 282.2571 Oleic acid 11.72 xanthosine C10 H12 N4 O6 283.067224 284.0745 Xanthosine 2.81 FA(18:0) C18 H36 O2 283.265724 284.273 Stearic acid 12.01 FA(16:0-COOH) C16 H30 O4 285.206324 286.2136 Heptadecanedioic acid 10.34 FA(19:1) C19 H36 O2 295.264624 296.2719 Nonadecenoic acid 11.9 retinoate C20 H28 O2 299.201324 300.2086 Retinoic acid 11.08 FA(20:5(5Z,8Z,11Z,14Z,17Z))) C20 H30 O2 301.217924 302.2252 EPA 11.28 FA(20:4) C20 H32 O2 303.234124 304.2414 Eicosatetraenoic acid 11.47 FA(20:3) C20 H34 O2 305.249624 306.2569 Eicosatrienoic acid 11.63 FA(20:2) C20 H36 O2 307.265324 308.2726 Eicosadienoic acid 11.84 FA(20:1) C20 H38 O2 309.281324 310.2886 Eicosenoic acid 12.09 FA(20:0) C20 H40 O2 311.295824 312.3031 Arachidic acid 12.44 FA(22:6(4Z,7Z,10Z,16Z,19Z)) C22 H32 O2 327.234224 328.2415 DHA 11.46 FA(22:5) C22 H34 O2 329.249724 330.257 Docosapentaenoic acid 11.64 FA(22:4) C22 H36 O2 331.265424 332.2727 Docosatetraenoic acid 11.76 FA(22:3) C22 H38 O2 333.280424 334.2877 Docosatrienoic acid 11.97 FA(22:0) C22 H44 O2 339.327124 340.3344 Behenic acid 12.98 AMP C10 H14 N5 O7 P 346.056124 347.0634 AMP 1.16 FA(24:1) C24 H46 O2 365.343024 366.3503 Tetracosenoic acid 13.06 FA(24:0) C24 H48 O2 367.358624 368.3659 Lignoceric acid 13.68 sphingosine-1P (C18) C18 H38 N O5 P 378.241624 379.2489 Sphingosine 1-phosphate 10.66 hyodeoxycholate C24 H40 O4 391.280124 392.2874 Hyodeoxycholic acid 10.12 ursodeoxycholate C24 H40 O4 391.280524 392.2878 Ursodeoxycholic acid 9.98 chenodeoxycholate C24 H40 O4 391.284824 392.2921 Chenodeoxycholic acid 10.61 deoxycholate C24 H40 O4 391.285124 392.2924 Deoxycholic acid 10.67 cholate C24 H40 O5 407.275424 408.2827 Cholic acid 10.09 beta-muricholate C24 H40 O5 407.279724 408.287 beta-Muricholic acid 9.44 alpha-muricholate C24 H40 O5 407.280024 408.2873 alpha-Muricholic acid 9.36 glycochenodeoxycholate C26 H43 N O5 448.301724 449.309 Glycochenodeoxycholic acid 10.05 glycodeoxycholate C26 H43 N O5 448.303024 449.3103 Glycodeoxycholic acid 10.19 glycoursodeoxycholate C26 H43 N O5 448.306524 449.3138 Glycoursodeoxycholic acid 9.26 glycohyodeoxycholate C26 H43 N O5 448.306524 449.3138 Glycohyodeoxycholic acid 9.26 glycocholate C26 H43 N O6 464.300124 465.3074 Glycocholic acid 9.56 glycohyocholate C26 H43 N O6 464.300124 465.3074 Glycohyocholic acid 9.56 taurohyodeoxycholate C26 H45 N O6 S 498.286624 499.2939 Taurohyodeoxycholic acid 9.56 tauroursodeoxycholate C26 H45 N O6 S 498.289024 499.2963 Tauroursodeoxycholic acid 8.96 tauro-beta-muricholate C26 H45 N O7 S 514.284224 515.2915 Tauro-beta-muricholic acid 8.84 taurohyocoholate C26 H45 N O7 S 514.284224 515.2915 Taurohyocholic acid 8.84 tauro-alpha-muricholate + tauro-beta-muricholiate C26 H45 N O7 S 514.284324 515.2916 Tauromuricholic acid 8.84 tauro-alpha-muricholate C26 H45 N O7 S 514.284624 515.2919 Tauro-alpha-muricholic acid 8.75 taurocholate C26 H45 N O7 S 514.284924 515.2922 Taurocholic acid 10.34 METABOLITES_END #END