#METABOLOMICS WORKBENCH efahy_20230425_000054 DATATRACK_ID:3951 STUDY_ID:ST002632 ANALYSIS_ID:AN004304 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 Plasma - ST:STUDY_TITLE 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:- | Tissue:- raw_file=20191122-EX00979-A003-IN0028-CS00000MP-01-N.zip SUBJECT_SAMPLE_FACTORS - CS00000MP-02 Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- | Tissue:- raw_file=20191122-EX00979-A003-IN0028-CS00000MP-02-N.zip SUBJECT_SAMPLE_FACTORS - CS00000MP-03 Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- | Tissue:- 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raw_file=20191122-EX00979-A003-IN0028-S00042027-90578013105-N.zip SUBJECT_SAMPLE_FACTORS 8904857C-2073-4BBA-AC7C-1EC239E5BFF7 90581013105 Group:Training | Timepoint:2 weeks of training | Sex:Female raw_file=20191122-EX00979-A003-IN0028-S00042028-90581013105-N.zip SUBJECT_SAMPLE_FACTORS 1F9BD644-303F-43E7-94BE-FF6654306F5E 90585013105 Group:Training | Timepoint:2 weeks of training | Sex:Female raw_file=20191122-EX00979-A003-IN0028-S00042029-90585013105-N.zip SUBJECT_SAMPLE_FACTORS 0409BED3-F9FE-4C06-9920-74F5E5CA04A3 90587013105 Group:Training | Timepoint:2 weeks of training | Sex:Female raw_file=20191122-EX00979-A003-IN0028-S00042030-90587013105-N.zip #COLLECTION CO:SAMPLE_TYPE Plasma #TREATMENT TR:TREATMENT_SUMMARY - #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 ST002632_AN004304_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 CSMR80014-01 CSMR80014-02 CSMR80015-01 CSMR80015-02 CS00000MP-02 CS000QCMP-01 90222013105 90422013105 90571013105 90421013105 90430013105 90237013105 90227013105 90416013105 90449013105 CS00000MP-03 90252013105 90225013105 90560013105 90587013105 90450013105 90567013105 90420013105 90439013105 90248013105 CS00000MP-04 CS000QCMP-02 90258013105 90251013105 90223013105 90232013105 90218013105 90259013105 90578013105 90426013105 90423013105 CS00000MP-05 90292013105 90229013105 90267013105 90444013105 90239013105 90441013105 90217013105 90581013105 90564013105 CS00000MP-06 CS000QCMP-03 90266013105 90585013105 90254013105 90559013105 90289013105 90412013105 90265013105 90281013105 90245013105 CS00000MP-07 90283013105 90410013105 90406013105 90280013105 90576013105 CS000QCMP-04 CS00000MP-08 CS00000PB-03 CS00000PB-04 CS00000SB-04 CS00000SB-05 CSMR80014-03 CSMR80014-04 CSMR80015-03 CSMR80015-04 CS0UMRP01-03 CS0UMRP01-04 lactate 814444.578917139 19737.52249 15635.70244 11942.37957 12558.38696 1237824.04627362 1234901.92723772 590855.071600021 676343.472195805 761379.055267624 762837.20174314 481980.094303849 795284.930419046 673350.456062165 802385.27419825 392584.588306255 744525.762813019 573520.978780678 737637.117712862 859069.786257176 775147.073419757 1012350.66276433 493283.907962192 839059.488719268 753207.753392221 671299.06876093 749765.618305691 819290.035669952 767696.737920917 489008.172822281 792093.373461401 799667.908481086 762508.583908096 673741.196147383 372697.149534619 762116.106289344 964720.034065659 588535.828817948 767554.100670871 790845.742395903 749115.859254759 790224.633397584 632515.611888008 693327.80781059 656120.041181239 652814.404164808 735582.103191018 791822.502891456 952884.304758385 656366.34923921 634905.497923351 749066.544726569 761115.974217615 871189.544512887 677586.475966181 446875.414935548 670530.828469889 739248.439525902 895047.191471999 623180.27035229 730932.27966654 908722.759536079 810119.376468669 784854.531900921 676922.451423897 586372.940403559 616361.31001347 612659.336980844 790588.895160146 784996.828394351 10923.81265 12425.0537 17519.55931 15172.50634 1036230.19659149 998370.861167277 587900.379263907 592442.02627774 949645.10316056 1016666.69656576 2-hydroxybutyrate 591934.525552798 nan nan nan nan 653406.620888625 648855.154473212 471089.495378601 472767.986450463 580345.847561186 561934.111542027 382534.435964655 654367.789000381 609730.582492259 697753.956066078 487962.103120991 496834.677849452 343906.640557046 594209.615702924 548513.627697158 589325.520017164 729376.494098035 406613.687142949 726524.140010078 658611.782080173 541801.97383357 727278.003227345 568433.200313754 693930.785256268 553663.443582253 580767.783512689 594445.027502253 482189.042462625 567643.182040251 322975.245975765 595989.404437382 678023.526471421 413352.494596315 704272.78296783 593807.596977614 492829.159653392 556298.952215144 555226.858755024 477362.527397699 500400.060388291 597453.301037089 508698.437694039 583443.320750007 727343.668200252 680741.739922581 629552.395348625 576892.213993491 594460.297919068 606393.483593769 681611.37959758 9502241.28405849 608003.315430446 544737.147379605 484634.605313969 429277.560834213 399737.057211588 638850.452497146 572754.286910357 620629.711262528 678760.29795562 530704.529573294 437857.871702806 632414.295938337 572376.741078871 588938.38402637 nan nan nan nan 606829.227343806 621440.807968061 434665.166538884 10275659.7975619 316204.554777725 325117.531051975 3-hydroxybutyrate 1021752.14531336 nan nan nan nan 1100592.34594036 1120916.60244677 511377.807766926 554513.744571277 994593.932215354 998126.4339554 430428.994543882 573703.49894434 1378876.03529611 670529.076859016 713561.706809885 469331.394529196 398815.929008026 1069339.46619644 635350.97225932 990466.821384199 1750593.09604632 437012.855620721 1260576.24165768 1820923.75731962 647493.350807983 1624283.48802912 1109042.24710198 792998.528647697 1221723.07831344 1002389.01432254 1002489.44579735 1037265.72923765 1524160.50114074 321465.138830334 586769.027151059 798350.251967453 706036.258602279 1686207.49478293 694745.67694994 554240.467947923 992005.585763625 671527.853706165 512588.722061753 942600.760148266 888007.592615874 508237.540464982 455820.53174822 624053.777456263 1641395.30265619 1646351.44939804 1016776.35071657 993493.604994075 1550624.22748061 1598115.46503842 21480946.0848006 1408738.67691249 761934.330970306 784249.361827913 623570.001831691 570139.447011362 1719702.29827941 1022641.88874491 763829.586240379 1572889.0979022 1118073.71038288 527451.888615003 1813825.46260227 1032329.50487174 1056502.02946821 nan nan nan nan 1067662.72668342 1068223.93671772 532689.043981722 11941867.5777527 1366405.106719 1372285.53699769 serine 8702.57806920672 nan nan nan nan 7405.91268811356 9849.41586295329 7628.54507764985 7674.12264240182 7841.02029758751 10658.2787443133 7376.18616592673 9855.55420003247 10213.6375401186 8419.90255194179 6481.37214625069 5903.89465943663 8160.58007480608 8946.45877485119 7340.26138635448 8144.40371247266 10630.9661953084 7669.14094522024 10299.5467865214 11673.0839907574 7033.72143925484 14551.1174246154 8515.04721953843 9519.51301777954 6879.37975368211 8605.37415430188 8234.06746303262 9321.9428525432 7748.79100748841 5489.55072500854 8161.06882392896 9051.52333904299 8586.37003871147 10658.0464926319 8670.99046638014 6188.66091662298 9367.43993793834 6623.5124593502 6779.08848355089 9266.54626857362 7286.29858283171 6186.68935660313 7226.2063854363 7729.77989742821 9172.40315490062 10908.772124218 8384.81053944545 9777.42043498279 9960.95083912829 9620.34913601541 7215.90631038824 9799.86368622208 6961.07585506758 8883.1063473219 6224.52787808997 6993.73473378905 8855.60680407823 7998.83471610193 7353.32139133435 8777.41636381217 8250.56288718186 8222.25665847343 8287.32287055992 8868.53767284567 8473.63477071094 nan nan nan nan 7017.00732133908 6705.95799239415 7634.05536236479 7138.18719232972 9699.878870087 9710.6911625329 maleate 168531.870126616 nan nan nan nan 366526.505304009 370265.264562845 271068.158887697 230028.80118963 180521.702306941 181058.132566089 172895.829014703 249439.026058392 131881.203511986 277104.89557114 243436.250648446 231291.310629122 160237.348220643 135663.490873525 270898.163930727 182297.99544139 177457.342386294 156202.821800197 131957.923503149 131712.439468386 281978.605109139 142850.289851286 147825.809183692 245115.055144199 119322.266322913 179506.255559597 177522.80681116 137153.932636302 153248.867672695 128311.463101738 246530.676108801 207368.391912481 116576.675008781 124942.722402601 250246.313166847 214866.884206902 177440.420130192 240141.154613628 221178.49735119 131321.805072787 233235.267340603 222124.112247916 252804.870984959 213512.267801866 130343.935756916 151606.773692415 177645.902566681 180624.715853662 134127.289686762 126762.62511965 96447.4207635075 126605.39164054 238198.303564761 138828.692196575 130563.990726787 220266.241563907 111812.116604355 175260.422167349 249434.573211188 142936.843335059 118659.176789233 214517.388273905 142146.388265502 179419.468866774 174387.500409275 nan nan nan nan 378350.924805637 374704.826938165 228810.537090864 225241.646566822 290146.215331126 288221.158711195 succinate 9148.26976680186 nan nan nan nan 11994.3887610564 9765.8799827023 4678.59450149131 7027.59599794678 9103.04984849128 7902.36533364592 4818.27814701789 9767.83350711067 8326.16174154031 13182.7828677451 12707.5855989632 9748.79648329738 6124.75248154237 9801.3515922824 10388.872172795 9794.58239669307 18745.4065581088 6945.37987365148 8364.11918911188 9410.47014788356 10091.8267311017 9841.97920113459 17972.2229060509 9715.98695763788 19169.3738024486 9796.14763287333 9386.42842107316 12228.8260201587 10339.7512545556 10827.8879680232 11302.1489670322 10378.255243991 9142.65375956469 11373.4663753935 16593.3737333133 10221.4582149274 8655.72512890404 10918.8447288062 6679.77345061965 12914.7040367911 10539.3149349273 11280.6175290497 14181.3303914113 15289.8866685712 6237.90364876906 8557.06571444824 9019.19866879566 10195.4218991579 13669.5097339123 9495.80002540958 7623.30624657828 7667.26363046921 12084.9574406731 36497.1880673256 9838.21761248714 9542.22815836987 14163.3493914138 8886.58637108591 11094.370326361 13588.3187798305 8760.61641566096 10032.0217307836 10575.4030498461 23797.4380954281 9419.89823628536 nan nan nan nan 10639.4416151642 11534.460008226 7313.69072473119 5600.18525849769 437853.13576243 420100.666019638 threonine 10475.7102448264 nan nan nan nan 7003.72806640519 7532.13437720654 4639.17994396241 6420.888391687 10421.6542774273 8604.07966583556 7979.78030250701 12243.6131083564 13550.3801952452 10745.1079031417 13250.2874610281 9862.27838524773 146608.629336493 9918.08514474282 8070.15741595524 10566.3172591452 15375.3702559213 8183.29537629225 183089.323933321 12814.1528703927 8864.16035328916 13931.0722942206 9483.69415047518 11362.9642673802 4782.26117406661 9267.73864684218 10147.9910555439 14163.4732261176 8471.02408984831 5726.23389779956 12684.9284714836 13986.4330370259 164959.614217488 15334.3134550612 13824.5770401604 10987.6234874516 9776.68589877672 9029.49813908364 6379.77065138818 223902.279875549 12510.9638557681 9833.14107518153 9711.66317780532 11477.9890561384 13161.5520073288 11080.4607854525 10684.3840389866 10697.9089732753 10609.31548707 11421.2210711219 6492.95902912674 268927.729899082 10272.2406026292 12893.9898054722 7416.36011579 13226.4188334659 10277.2281616183 9895.48665721561 8190.9869038862 10933.5423495439 10390.2994120415 5876.00165199656 11686.55133893 11116.3445487076 10547.8250203815 nan nan nan nan 7456.38980641597 7520.6100907291 7101.52924718129 7450.64904389372 20864.099397224 20999.2997215965 taurine 68470.264445455 5386.007758 6154.34171 nan nan 72901.5686192932 69185.1402265372 79068.9045335076 60056.5370970705 69382.2555334524 69254.8417019766 60016.8268046029 40023.5524281565 73302.5494048241 58619.9698071964 43905.253968228 64373.1515658293 56431.0039379489 65998.3580596204 63291.6731971435 73711.7413372551 77935.9025550258 59837.5095699011 56289.7349855567 65684.5807985341 60666.7806681878 76084.1557990326 66869.4512421931 65887.8567185065 54818.1683178584 71468.3304488856 71785.965177441 55978.8872469598 51869.580232693 122495.771813191 71806.4460283304 65737.8907620525 52047.7676992762 71286.8587069197 65743.2159421627 46190.9915312178 71877.3060110197 70732.9985488148 66547.7640847975 86390.5261629121 66733.099418202 76428.4983978406 52148.8727084025 82009.3974937275 79771.2541139616 85857.1008304224 73878.0350635343 70879.5004478905 86031.8909935709 68500.6770098653 54251.0338147008 60295.2718568905 67195.2758843045 52611.0511011807 75580.1811696132 67455.1517592855 62890.9917893876 72548.10278744 64169.4759902768 71700.8010022743 76469.9506910073 102371.611760012 75326.1701257538 75300.9109229084 73160.5542865792 nan nan 6985.856182 7094.213003 70673.3351293624 72393.9992860489 62602.0479629824 60727.0953633501 121397.685861686 125828.188289974 ketoleucine 682357.303139228 nan nan nan nan 974678.171311992 964868.82582757 501646.258229307 481299.286380007 696112.820597214 684929.244961534 501298.018989168 566571.737448234 707309.283889153 593594.447968024 608768.069833314 633092.762943796 628480.963737406 680095.181391167 692891.765058643 682255.507280141 740048.528060094 534521.375988414 611092.5751055 788547.451969209 505452.119548935 740060.089515867 614478.958319012 599878.611798949 586644.834331031 691992.306571318 668705.897913758 639811.558137824 645522.680500043 383770.085835361 609642.613452333 644270.961003915 582109.74075244 718567.738928995 585090.008868193 616998.441984632 678654.525363194 479791.619995777 631436.184398336 619916.395169581 589127.365649638 580521.304434908 530827.097873461 543917.608202948 744372.388301841 689741.455795685 687351.060682923 682564.572589519 642524.018647721 694140.569650144 542452.488893177 700287.861068026 580680.082159368 710196.300045907 438363.596668149 534389.412800086 983149.252857233 690449.605481846 557640.760865994 611361.694023476 686316.451668212 555034.912264209 773148.380372978 683869.305020019 676680.624795891 nan nan nan nan 944660.225453555 961921.293146123 473688.388101076 478559.946876349 520048.729399445 523319.515834144 aspartate 509643.856108193 nan nan nan nan 347407.980559845 369988.154948891 520836.16838796 470104.449704623 527185.364639893 536619.852498351 363639.438076149 281803.198306088 520048.190354532 290135.920855231 272305.801239764 341740.268738929 345875.638089866 356034.260469932 339689.290412473 517893.110647879 278235.046305095 340521.692793905 362247.539102619 454306.832342906 345556.279800745 429594.576487503 280161.172736991 336170.338448082 429622.592162275 517525.326045442 501121.230208789 307603.773927431 358571.159871806 324660.357928487 256716.673505697 290513.650824201 310786.062728656 280440.246193186 293601.596282803 353140.35170512 522646.871140736 345800.959881887 359972.146986281 301456.385342114 311579.573418216 310552.301450975 303720.802131606 285959.941513246 443205.390263425 322923.654880801 489272.281241748 503661.662817486 330927.312337092 369978.776684076 416857.246605443 433775.901353456 280447.74890095 244724.357456959 308926.863213376 282823.563445349 330135.232791143 517328.180657733 409972.481125052 289938.073054947 327345.505859065 458970.945584802 301760.301685387 525150.581989987 519014.319142194 nan nan nan nan 347600.19944008 370607.611545007 426585.083048276 431468.881148633 329187.484177886 349049.424309975 malate 10265.5931115231 nan nan nan nan 27237.5676329777 25466.7564723153 7967.19032947363 7070.3260459164 8861.13013699774 11180.2732719368 5655.71988205108 7626.9079138125 10484.6993790669 9284.21826597769 6902.84565024333 8552.93871278571 5624.3690960461 10025.2197322598 12414.7161517911 10203.3901399067 15618.8967506774 6233.28376193049 9557.44871954946 11862.3229048845 7261.19195338048 15129.6248002369 9633.11899480468 8763.29739752272 8340.09549813311 11032.2708083829 9855.08295348668 9937.6632510341 13642.5651631135 3973.47439882581 9152.77175033158 8377.59086724322 7312.17936041952 9179.29746176906 8097.10860475892 6327.3180268915 10042.6170237275 7085.31160928351 10054.1147228518 10869.9726588563 7691.04979207536 7744.08369765952 8176.4476106981 7764.71520958232 11225.4998774669 12654.5736644168 10291.4113773376 10122.7094969521 11906.5648183645 10575.2895806305 8906.85927242414 11163.5185629554 8377.82408947037 8901.79558876985 8663.27902024466 4968.7801948721 13699.0997767061 9772.39205534255 8217.59056266095 10510.7710283753 8573.89707500745 5727.42581268159 8541.40422228485 11152.7093185535 10500.4471507804 nan nan nan nan 28907.3363950774 26178.6374867219 6709.28657723512 6725.56745251207 59650.2285415836 63618.4235658868 phenylacetate 39272.380647113 nan nan nan nan 46272.5182253527 43285.1616017612 34606.4069824469 32976.3338239039 36951.0095949518 41085.4454837592 29236.4195313083 5822.38130944919 16127.4187257535 31236.7634754866 42742.4435786064 50145.7924825543 65508.9697985877 167050.798168547 41254.8253897617 40908.8586359592 13916.026542029 40069.599419198 17171.7172921045 18555.9672964689 46633.958186093 17209.8694912946 20125.0587881234 30505.2469184445 18041.2730945716 42188.1233372768 40845.862432728 30604.9877301684 16925.2935047578 27984.9430706424 120836.724740933 112841.681295321 27604.8852855903 17833.9529895905 53572.7409973824 59778.3647230662 39241.6587192386 53551.8878824035 29239.7474544167 98074.2263395811 49931.13769666 51382.1240064321 49379.1530466706 27568.0625891641 31891.4452250358 14264.8403534319 39285.1684925228 40180.585435552 45115.2771597159 14897.0672980123 24400.5339347204 15173.6147998651 59078.9541013875 16813.5416831401 18758.2304898364 38193.2505998564 23180.5458170413 36279.1163402847 180277.167045275 26547.5423521289 13225.558026947 25825.0912529931 13988.0229173737 44626.901865843 39279.3299104145 nan nan nan nan 48057.6023365915 50063.3454002562 34941.5917531872 34614.26617561 33019.3024504694 34655.3238442284 glutamine 174660.173057361 nan nan nan nan 123500.092573255 119957.461626709 139325.70138346 112751.376134565 165418.946720897 171946.538304719 135524.024912027 202613.07022633 160577.265170743 186139.481368221 179118.640999056 156866.110794911 145976.353849468 160338.159275071 151158.488786958 176852.546804075 179452.508110661 143880.745665815 183995.123473138 157652.027341282 176416.221851521 164755.747946676 167530.800682729 200322.281244608 135036.671815629 168828.691179191 170567.848037006 159017.036710749 119420.318820315 146374.557055589 220525.244256785 199083.387224823 136235.654759268 169175.338364892 214892.111737562 176902.262154988 173904.636842522 163533.148899519 156792.638392188 154541.719754209 186847.115411441 197381.686061655 192402.968725161 190872.065311237 151434.514342356 156649.560369875 173317.216958075 172865.668564141 161133.819317361 139173.544261089 109021.256166157 172580.753169296 178249.030214973 165830.247016201 125893.113494421 160411.425970047 177967.871935651 169507.365056975 168667.642721267 163600.071330175 159370.310266568 208446.86457694 162484.818137325 168440.908576807 165587.45625133 nan nan nan nan 115262.495410097 119467.276126032 112505.064681186 113689.040621297 134961.287011222 137511.24763908 N-methylaspartate 4385.74188120691 nan nan nan nan 4013.60325107769 4303.86713386497 3975.32189354458 3379.11144078063 5059.83659100308 3603.04444375173 2974.95871830708 4342.19217082372 5423.01799261876 4663.38877302442 5572.58066901433 3049.3442880863 4674.27280261211 4174.88054041906 2921.31422414726 3518.80993348721 3914.93581503342 4186.86174364815 4102.04105949907 4775.41806656668 4958.86983294487 4618.56878352062 3438.44515549326 3462.95300001962 10418.8674931302 4232.97323944798 4505.0136844308 5667.99015734071 3886.5207795782 6586.93609193495 3775.38384305208 3818.2362898311 4552.49345623733 5828.5249038698 4149.78154200047 4319.11464931841 5051.53594285271 4337.28710298104 3713.13945163126 5478.76226611238 5653.34246690172 3796.80010330856 4221.41700536715 4197.39597271053 3264.26831843449 4086.10613645503 3814.39883710575 5211.13700571784 4848.71276447281 3696.27452110511 4108.83746266932 4400.94438409387 4646.78006813149 13127.3234294627 4972.44749176699 3800.48187629409 4660.36120787585 5210.68962448731 3452.77587770018 4777.8039562595 4175.65268625243 6573.02060142901 5038.78365984902 11578.5320914678 4655.53247909151 nan nan nan nan 4216.92302040204 4280.18846925722 3789.70396019983 4294.67751394429 6918.14988009579 6101.54977340127 glutamate 19083.1180389306 nan nan nan nan 25504.8096948399 21725.5992850383 18017.6580983575 21320.4709936595 23861.6189380087 16288.82749275 11566.9812779369 29051.6664890673 16377.537968561 28443.2638620788 19611.0889289241 23233.6956337877 9731.52623148508 18020.4271843629 18339.9149528572 18874.0669438262 15043.1042085453 12709.188499854 20386.7612907022 17638.5788631135 29817.2821339883 19033.8371512395 17003.354972456 26344.6900342098 12991.6533640674 20641.7601723518 20954.5089381939 18708.6484253424 11508.3255717045 9061.99240757873 31797.8052833919 21233.5431001122 18082.9717000134 16593.3878166862 17808.5991463906 19999.6032277047 21804.1421013461 21569.964725838 15696.3488436923 23218.0174310994 28819.8879740181 28081.4608456779 24028.0157772192 30341.2562587149 17133.8318735765 21138.4645463491 20300.6307154894 17395.6536896385 24031.1081120429 18915.2769485202 15933.0777950697 17153.4776733431 21548.0385961187 18419.8816487538 17562.3159662539 13692.3139427469 21007.73547684 20492.4436367664 19081.3452974899 16253.2982795098 18681.7775940474 11317.0095875062 17931.826467601 17062.9875820277 18832.990544645 nan nan nan nan 21715.8323037831 19908.026186237 21880.6181276722 19064.1932372102 27831.6634518375 29561.146209998 methyl-3-hydroxybenzoate 6502.4609445517 nan nan nan nan 7103.73764106055 7266.5367379501 7635.31406332308 9152.50120696788 5755.17143269625 6029.40633704478 5728.76211507109 8756.94687605835 7793.77264542697 10177.2380137344 5401.09892269006 10785.0103243694 6049.27334098608 11224.7999429157 10129.7758809176 5436.10226732903 15220.7052549479 6587.41991969068 12954.3821043674 19208.4894001931 9600.20476792571 11986.473924614 6196.01151792995 11575.5130085003 4090.37781747755 6049.23306672093 5050.12167750527 10189.0988448221 4186.05163054985 4813.85484961414 9273.23097979666 27684.1590299305 4782.18871552674 9784.20562836437 11711.1544538062 6750.49720916472 6907.2344136538 10142.7810246398 11615.5216528985 12106.7884083209 9835.56901213498 6199.56263448723 16905.059405181 24478.5968588041 13019.5956350458 19260.8140497963 6262.37652415237 6992.79636861565 33884.2697276085 17557.8311603518 8044.58291671958 11811.1850230858 5134.39406683017 5371.71404787456 4604.75460097604 7517.58244834294 6133.75113926866 5917.60934201074 9150.84000660488 14841.0863619663 10310.4788659642 5031.19940707682 4394.03086927316 5457.95068378275 5594.43745757132 nan nan nan nan 16938.4474523841 19668.1989139609 20382.7722394617 20697.5792505692 12294.1415667535 14184.5442621961 histidine 30539.7905172032 nan nan nan nan 16533.9956252469 18789.0648169755 29710.2658255222 33281.0450035997 28685.9585747441 30971.9961109039 29860.0479333646 36291.0146151395 32323.751424564 29370.0499654301 33308.3251546727 30562.9018768149 39072.0992465425 35705.2847969499 38563.1192205043 29981.6920387055 35714.9923283792 37934.7457070219 35305.8704244404 27626.0340701075 34271.4892468526 29192.9486600174 31090.7648314865 45176.8767811258 21705.7474887732 28991.017486499 33521.4571629554 40821.1630186926 27463.7582502886 60333.259855681 50531.8741874221 39667.2392032259 36111.814499554 29159.3266015453 32301.9153705051 37260.2923315402 30653.0189872132 37988.8049299203 23902.8154418403 31691.4212355457 34609.6457031336 38106.0132895282 33758.1563712973 42367.7005506154 33232.8902676926 32737.1264885609 30444.9864041212 29676.2741988723 33610.7967857184 29186.2576956355 17043.3816601515 30684.2002750132 39278.1164030254 37312.4638684477 31195.3316982286 52000.6283905373 25570.9860059431 28956.447984593 21090.0544628576 33485.1840022882 33505.8147633443 45081.4908312431 33147.6271258155 29876.336396304 32649.7367223223 nan nan nan nan 16608.7764548033 15158.0907603611 34026.7154032305 30572.1218079695 14870.0905694981 16322.386029618 FA(8:0-OH) 11071.6171163419 nan nan nan nan 16729.6221901116 15464.8958548292 6708.21762903033 6851.70474045152 11348.9830034474 12859.5511554737 8626.07267420836 9576.35278819755 9203.45829234403 11218.7638381385 11079.3599883934 7918.20195771672 9857.51390144189 7687.12484179178 11951.338565288 10686.2016652644 10939.5007808698 10696.0494827751 9993.36950525325 9310.10070094612 11354.6803054464 11099.8150137226 8660.58467317587 13734.1791408179 8202.95473568805 12284.5822944619 11161.7034021066 7511.31244405595 9408.75286839652 7956.68607876561 11971.2915697692 13888.6011016991 7263.07631467703 8286.40647289834 12200.8816238149 10945.9782162967 11272.4857949947 8665.97899671486 8709.13630594354 8695.22556261579 10767.837458396 8811.7783433086 12986.8847526328 11382.146501583 11036.8033724208 10087.9864827686 11081.3381123884 11787.0887648964 9576.52569998934 10894.5444588854 8764.37082663491 8102.57224864253 8357.48857794682 9120.37108473452 6270.11246865556 9995.09022334169 12260.1512793291 10646.5726994463 9904.11092794712 9073.07875202576 7980.45371900902 8091.29600184723 9012.69901743802 10256.6147045503 10534.5892550858 nan nan nan nan 15430.8912816974 17742.8486561767 7328.17732946593 7539.13962721751 19904.5213691886 19677.2297767729 S-allylcysteine 93428.8500050214 nan nan nan nan 174112.060660618 168709.174175489 153673.679105594 147644.190694691 91860.1512511968 84856.6851771392 38679.9953193032 134087.94045089 88948.2877495748 134192.987425325 147144.054052982 107155.248569708 49410.4060212014 134495.017509031 123287.055903905 94449.1342468685 121122.609916771 72487.4805799621 100855.51426793 149416.982372458 161714.299315082 162909.724082329 105054.01686224 145646.761843577 71209.9859616675 86963.1765509048 90142.91308924 112045.29155308 74883.3266518869 38154.4954734164 96364.0178971393 94826.6743370239 90593.4025387057 112564.747601505 152727.502268856 129664.904265997 87662.4597801418 124994.537482121 63166.8545153498 119421.131471161 129534.402176961 71564.8343243167 113013.140927814 83265.3329573877 144977.110590789 167325.299055878 91136.1417487108 82580.7260160157 114584.165152683 152509.67762377 1510288.54610175 124638.924487147 118591.064914896 79130.816877262 107831.472820271 136830.224553165 78633.8498555498 87491.4985873514 84982.7621707842 124083.660917339 104195.758567154 87807.9279526238 83934.5980194964 87913.6621656963 88102.1948319178 nan nan nan nan 144088.279571497 147394.635078226 132781.86268855 3036134.38387904 73787.8627127531 77494.9410483377 phenylalanine 1676368.47825212 nan nan nan nan 1563789.37433247 1600287.68552332 1714174.2824976 1713693.67839176 1610899.88321877 1588718.27315226 1410719.35751592 1718564.73899479 1570984.47444539 1660660.68777625 1654842.71009732 1707769.56034509 1749743.78540303 1652093.15112005 1657322.82243773 1609378.17714918 1696585.63803842 1600365.24326116 1501461.34701782 1549246.04470624 1588660.33347141 1558690.43240752 1595034.0707582 1728576.10013938 1193229.36902612 1590212.79769882 1619119.14136488 1772479.41338015 1510383.45039457 1013384.18704685 1818393.32737624 1913772.74821465 1479580.41855025 1543744.32531023 1923960.43687842 1663888.88750354 1576224.2410772 1574683.93836112 1393436.79155056 1562334.59251452 1600489.60753472 1759940.90332576 1618869.38780634 1770618.73323386 1507334.19555736 1581922.46482157 1606813.80029034 1619901.4611922 1557253.07313405 1581488.64116988 21362450.7192094 1575304.40293044 1693930.59635304 1569714.71087302 1354307.08399681 1847303.2554576 1490465.16259561 1610196.19503424 1552506.32945646 1544546.76365464 1659345.32141008 1435235.99477951 1579191.00917083 1611020.84197634 1638815.41843926 nan nan nan nan 1500121.91834122 1538794.25401041 1607451.30980727 37526378.7325751 1638497.34573328 1689834.72777608 urate 860450.870082613 nan nan nan nan 8689466.33067759 8874803.19171359 913558.895537917 981356.848750725 889262.867377681 873324.424802118 786772.480354593 858057.840218292 1671133.50703267 816013.719502123 759631.749913101 811410.754803761 1270178.92148025 1004853.30014487 989082.937551977 869688.8997502 1193022.20027954 682389.995048284 768150.439640418 949685.448023537 1097470.52800921 802366.210807985 694804.377690125 884270.598888059 718734.331570932 865077.425831291 875323.433508932 890524.21484895 1050509.78100749 366495.17382742 910092.777627731 1115744.72259202 677157.954945767 833897.821219266 821717.010350195 791354.07580275 871313.918817827 586832.817452783 714334.777692285 906046.168198429 842497.684368519 764170.932371314 771405.879536702 824900.788560348 902445.894262343 1076900.59516678 877363.34760349 860832.706599196 875100.025497737 911915.522864767 14593339.3685025 1059100.43933326 645427.240024968 979786.741766139 601602.432982807 726179.67559421 1011757.32539706 875184.037025857 684830.234565233 972582.406945371 935172.338717462 540115.423406182 1145333.85037778 882543.952415268 907180.443700893 nan nan nan nan 8378858.48060742 8580706.57936505 929479.410788289 21468902.8316988 9895351.95524604 10108579.4110141 FA(10:0) 17312.8139661125 10551.9497 10618.02258 11938.75978 10509.00633 32882.7545662903 36776.4995784024 31290.6024369432 28796.2802915309 21434.6199864734 21121.6826943817 24254.7508239087 35507.7286495364 14222.7399873064 34148.5523187636 24378.7195313688 23519.35698781 21610.5239528524 10102.4821807324 26271.4533775843 15740.4817226088 15365.37426017 22834.8942999197 14438.7270903049 12577.4364651904 27063.7582819008 11574.3761040365 16417.8683748813 30061.4641919408 11999.4337180256 21155.0234612078 20423.1249397793 14465.197879022 14547.7572554867 19552.6955120443 31444.015623789 28125.585106952 10642.2715953652 13674.9380624313 35910.8892683501 28988.8712040108 20525.1767553161 22840.09855943 20613.0058281456 13963.1309041664 24143.8830733729 23417.876733647 29150.4570602477 25358.6442086659 12877.1882665431 15144.484377999 19632.4301446908 20746.1662548884 12574.2515171852 14101.0099187666 237787.425072822 11452.8514244908 25076.5420521498 13143.8381424186 11946.7500139701 23509.6693876144 12260.7981835056 20740.7744489912 19534.1247077401 10751.1528096888 13654.8175113877 20779.9015708501 14023.4139136262 18417.9998620453 14340.8547765777 10031.99987 9232.766158 10832.69639 10028.80448 34585.8952880716 34648.4121710975 28349.0665563084 613393.838014539 10261.6552667198 17274.2894420114 cis-aconitate 10351.7571439014 nan nan nan nan 23361.3159634853 22699.4077442888 6636.36717980946 7004.0291269294 8748.04313148106 7539.53168802309 12097.6340011037 11897.1327418584 22903.7875987169 9408.86781618012 13617.3624350346 14674.8195474865 14917.9923020338 14909.9060556566 10313.1626742918 7851.760714186 21755.7223791574 13472.5059206882 15981.3667701585 12808.1439743072 16373.968740806 11319.3771543384 15271.605216019 14140.9647000766 35555.7233276639 10664.819431946 12826.6288385996 15406.2282642442 13855.1278344764 21962.8957420009 16681.8044797504 15767.6161313464 12512.7664201194 22031.7883739777 16674.1551951554 14075.7914522686 12724.426979113 14468.2116376945 18010.3732011392 9933.34583818391 15986.4478321113 15256.9699878928 8985.04299769631 17092.2487352188 15501.6958050721 18728.605496352 15002.7509737203 8986.79393612283 17160.650712252 17311.0230743996 20063.6990228207 17588.5391417242 15329.0808745953 50160.6226480803 9563.04500998151 12509.3898082945 26832.5371120975 10475.2216218899 18240.094525146 10555.0124094139 18602.9160436008 20145.3206274028 17289.2578488511 36920.7874769079 13299.8038057199 nan nan nan nan 15479.1420918154 17975.5838503072 11102.2573790184 6569.53606648623 11001.5109065964 9979.64701042057 FA(8:0-COOH) 36519.1127627301 nan nan 12282.4572 13088.52269 86072.5662494711 89027.6518746571 37762.7032312674 45023.6876990901 32891.9648864295 32426.851282409 31560.9190767753 56352.7374973693 21717.4065520646 52627.4973101654 59512.1297567611 31717.3635280736 37687.6288385909 18163.1935111391 54221.710458843 34186.4898922013 31569.6253556083 37893.1288211819 28980.509883541 30395.4495080497 44472.6877084505 25314.2789168915 23354.5036604762 51326.3305223881 23873.6185879098 35651.7083921016 35980.9163025923 15027.4718747714 19291.5455706025 29292.2637304203 203151.171970331 62117.3485120829 48137.6903333567 25180.8271196352 67718.5699907805 41440.1045182313 34173.3133760455 85615.2072554051 34382.8437961899 27262.7790511946 41599.6763784311 51929.8877127907 55308.3188790328 52580.1186749317 28455.2097866808 24443.6470359862 33020.1363278967 34529.9518064816 23394.0794356876 19726.1660341984 18248.4717189853 23158.137295935 53854.5757479684 18058.4788249477 26904.5690254958 62780.110797476 18977.1434919092 31400.0383608418 38818.419564106 27297.623043627 18958.6529908209 17885.5436105887 40035.166289559 33491.9825613318 36083.9614812882 9749.300917 9940.54224 nan nan 78195.9871403989 68822.3280857385 34105.6279546151 38146.3013938035 25924.1014519767 36247.0062249811 tyrosine 1552946.18634673 nan nan nan nan 1790422.65154951 1766007.62669644 1393331.36958505 1377164.48546676 1535914.91764025 1572052.62087252 1542124.24276109 1544292.56690533 1673201.33852588 1386826.63174456 1502969.91348518 1669128.49786285 2135241.0704602 1666782.19238363 1423660.39759376 1592456.40074763 1867785.10685746 1622545.30271782 1360957.50074356 1886534.36836976 1557778.25896253 1690168.39461024 1676222.36780293 1404388.39667011 1150936.47275702 1565021.98955921 1571256.01731318 1974600.46024298 1738895.92926911 1043520.80509746 1669804.84784082 1907158.53059464 1753612.83740276 1634242.14185739 1573333.87753311 1279456.24096643 1509359.41378758 1439484.66733022 1434881.31142542 1896290.11005472 1516875.20893373 1504820.91685813 1453206.71537825 1497500.37290841 1437972.70226373 1697945.77443261 1540878.05466997 1544131.72348883 1932647.92903576 1547738.92157937 22720028.0240352 1397419.05823634 1301925.41635469 1740218.17441592 1326042.4048324 1942243.34239728 1381323.74409463 1561417.11815268 1390263.53678068 1590752.63124326 1653251.56812232 1444489.07447557 1192591.16633389 1582874.88153332 1597464.09743582 nan nan nan nan 1684898.26834097 1746809.11908629 1299514.10951787 30722555.3410472 1165454.20991046 1198260.08616843 hydroxyphenyllactic acid 12505.3564835113 nan nan nan nan 12498.867210023 14553.9841442788 13530.0105154542 13598.6126017821 14068.1326096666 14930.5151216745 7560.17433071526 12983.5970324692 9032.22311285496 14817.9482362653 23632.8053949177 15575.3183854915 19168.5461995698 8471.56535907147 22583.4586271748 12425.2783402511 7794.03218350131 10470.0530113158 14898.1472040357 13516.8472899587 12222.4162390235 9052.59798400941 12017.6931497775 12153.9806368544 8688.32157328922 12420.150654526 13889.1638423355 19493.5895286637 7589.06784715244 13944.1934726408 11792.2866073855 8831.55929558504 17709.2933025081 9086.53662380224 15969.7769927912 26730.3893121547 13080.6178444334 17958.7808168102 6026.89873270922 19145.8948613487 9406.60329908309 22671.4710981537 18437.8911337455 14548.2153201683 9374.97500132532 5041.39936718429 13837.9206722011 11661.4644433654 11090.8656433549 9237.99095894548 5067.88990499668 10965.5185909842 27721.5482309744 12376.0932985447 17052.1454167578 27917.0105538763 7094.79292049252 13363.8413320452 5391.99886662744 9218.52476101754 12815.0551138062 8350.97262327541 12164.1895734072 12918.7289974679 12553.0390181271 nan nan nan nan 12711.8598228084 11199.8463867583 16604.0698477911 17603.9240710969 8325.41229850633 7540.62913514181 FA(9:0-COOH) 111250.65947157 31115.66703 27928.19589 33786.45061 31360.52621 79918.267631872 73157.9316578164 79497.7682856604 102489.443118732 105399.459868716 94903.5202295603 45937.4689782917 62326.534779214 107477.699847986 63424.4506634643 81074.0063959917 56185.1388024409 48779.3259161804 98614.6050171874 96750.9406352345 108596.423222637 78263.7044425033 34330.0294541421 99342.7081195694 162864.541144284 68447.2012038782 125346.915461388 65998.6235080292 78270.9706291055 122117.156600038 109609.804592173 112364.938974631 92718.8427494058 66735.3739263254 36779.5073220543 62011.8766835562 68271.468990224 78944.3807274926 99091.5950107935 51158.0172150136 56249.4172800027 104533.949593244 63603.593815253 89446.2460163012 150063.860899333 72804.7395838814 61092.8921265798 75759.8863306342 62221.0472693084 173725.010087635 142434.888147334 107420.32675309 100588.213530551 117322.29149924 101605.196953597 79258.8797315283 92635.0743638713 51900.6153940993 76048.845114341 64822.0969193343 67516.441136798 74162.7429119265 110780.898154858 56589.021810416 102811.813648828 63844.5680916169 32486.6863327486 103352.461682507 109020.105208742 107973.012912172 24341.75858 23810.39519 19082.89317 19948.56876 76945.1104991897 76359.5892557088 98418.7821406728 97018.931325642 106945.546002215 113064.612305413 FA(10:0-OH) 12224.9270000047 nan nan nan nan 11282.2720943248 7622.94542548839 9799.07886281045 10260.9520525067 12687.4204303725 10395.5996945562 6194.78818741131 9308.12441116036 15136.9707256125 11533.2927939722 12879.2562198766 7308.21204021231 11395.2614020934 13123.2851472274 10073.2889127627 12864.0482359533 10920.5673422422 8294.40009977351 9382.80738636918 14320.6435482244 9165.47487158399 12178.058914791 11306.3540545108 10141.3567744304 13884.6525284209 13039.8989674979 14007.3759650985 15520.096894787 12547.2301351395 6785.39856434386 7353.44536866619 10472.6268789395 14791.3541342057 13436.7875721528 13401.7468161232 11739.7405893424 13184.9491423417 10073.7306377328 10510.7235193468 13087.0213210825 10889.1318115371 9125.77659894356 11705.9628928726 11829.1881328688 16441.0765789455 17121.0531039909 12762.7679286057 13926.762213765 13010.7946298477 12653.3312775166 8842.58763514414 18687.7463318369 8611.7979704529 17435.7228933364 11613.5134990331 14881.8348805541 17338.3993480615 12725.1242827937 10984.0945479233 13141.8847595465 15947.2369063227 13420.4271691468 14353.0519237182 14279.851092385 10419.9859084289 nan nan nan nan 11444.8511521401 11162.3774515985 10448.0776719104 10059.3483290638 40321.53580552 43969.5169798815 hydroxyindole acetate 35924.2152617063 nan nan nan nan 35557.7272582344 37522.1724554015 24109.5565197505 27285.061297947 37776.1414208864 35701.6854502228 3137.2668015734 42579.2652245679 104624.921598181 44265.8401516859 36671.9207204233 36516.921767742 169138.006619105 23693.1831308685 27737.2691334707 37245.8766584561 68719.0932633148 11373.9875398404 1243697.14602462 71722.3356296096 42862.4728595662 47706.753484462 29722.9823443127 30716.4424256769 51508.1376660026 37445.1798610704 41250.0149407053 28997.2722976217 5380.61798308919 3835.08774551778 42502.244153054 10446.9624867322 192337.059875654 73941.4895079604 47321.6615216594 69882.8325501915 37649.8408815061 36530.4864286982 53707.8285621592 353757.700841355 46962.7140402471 61088.5086773358 42464.2169619713 83434.1587237809 55551.596862009 50024.7799040306 39867.4757939119 40312.8695560623 52804.813761732 24760.5185424862 17808.4242991175 698560.987014142 16555.3872195672 23291.4412415995 25283.8569843696 7467.22077539515 65277.5610962223 38637.4302238279 52510.7650271599 53581.0555851583 66504.3336943251 9801.76353614791 36446.860609455 41801.3316533108 40218.7052430512 nan nan nan nan 40563.7530401894 43227.7988221965 33315.7589512597 33285.2782085886 48660.9252478198 46036.5780838739 citrate 1469288.39623158 nan nan nan nan 1635938.78412206 1603833.23917128 809649.317195258 759138.165044257 1348096.26817057 1365934.82467068 640673.028512661 1152865.01659 1537351.81619656 1271205.25057036 1148533.3494317 1171036.21060401 802429.510960864 1279096.76938309 1182200.44106366 1402792.49534722 1783897.08873758 806172.91907569 1501793.71125882 1666247.46513426 1173009.12441519 1614798.76765405 1649774.8826788 1091629.52895395 1571474.72749242 1425818.21113303 1390216.74522463 1443070.75334931 1376099.46315514 334886.674554272 1190680.02116413 1050737.47464188 1204608.52202376 1621661.39779186 1404883.31500768 1209632.55224213 1405889.55287298 1137404.74760669 1239854.91801971 1444951.47426366 1304048.67729343 1141612.43557631 1135188.39500618 1260469.19876047 1480253.09939881 1597403.98552458 1412363.35716992 1416347.26479991 1564912.10782373 1555935.02751643 1701196.7305409 1505046.70314094 1167213.67245351 1246013.50418963 1080321.30197375 869563.394732973 2088730.63420595 1425978.34538643 1648953.96128889 1444180.54320747 1379756.80182516 885942.924565467 1370780.98581645 1417964.18706209 1406163.78802693 nan nan nan nan 1651189.63373619 1690288.93943785 780203.22297916 778959.290429753 1462464.83269777 1488961.40226021 FA(12:1) 38476.7462143912 nan nan nan nan 19441.835558501 19917.0445274273 10383.2849505665 9879.50595148411 43495.8674897971 39795.3636031152 19195.8061321793 22768.4669798 35433.642174342 24569.9505689802 31042.3125752798 21266.7470767156 19430.965315285 44944.5885865345 32457.7452313165 40634.428113143 60409.0422401594 18460.1024713036 44709.2699937473 38729.1166116548 22266.530710776 51608.6926638734 61208.182578216 37922.8524373119 44884.6912476495 43337.8692497212 42745.096611407 55180.570524721 53266.1413677999 17837.074909148 26185.4810957472 21576.1863996436 38740.9696697195 58794.9242009217 30768.8709339716 27781.3958558658 40201.25211136 16602.9948599129 17736.5977725532 50284.7148370589 35608.6562846313 24965.9367482605 31147.3918851179 24725.7970362986 59114.774140192 49247.4415086787 41938.7160592677 40422.9282839498 32930.3033245802 48679.2389769487 26615.9857835436 39692.4205737339 24131.5479843097 51623.2421156018 44371.0275905247 22930.25768634 34986.4703635679 35908.7555841734 30354.7675603531 50130.5259589319 38488.1216884939 24770.1048302473 38368.7510341238 38828.6333573862 40395.9001158808 nan nan nan nan 18985.1924049014 15755.4673019162 9924.29287174236 9442.38601096031 36386.282270386 36509.4467390462 FA(12:0) 246078.798824398 30183.54012 23489.89047 26200.47403 22166.77611 241393.733014263 253671.907023234 151321.877621383 156109.500309603 241296.08479595 232646.660410367 213989.832001976 325899.344330067 186708.424027896 304440.868573069 583325.508571304 236460.397415649 4217947.07417116 332860.605233922 435154.448012586 232324.043592912 539518.828456889 190750.639236864 5445135.13163247 211017.099436681 242634.291015676 282383.396367806 560326.981375232 431169.429223422 267140.889093742 243864.813102683 257121.877273875 512676.968130325 590294.013134154 172344.151936128 304761.02679139 207077.402056918 4787861.05354719 356886.99579939 390905.386019873 333343.85156917 5142.98600892034 186637.828650228 187172.938553892 6473172.83161655 522897.919635679 304776.427170724 344146.042358161 267372.85288742 279179.260076757 305225.135881109 258284.62617029 271237.440000107 440697.83694333 257604.731907067 237488.573229877 7212846.75067746 365622.287663143 292759.978472797 374562.576959438 232215.521510589 176127.282550013 231278.982937403 251358.379495595 551237.527502156 195019.923422896 190572.436950207 242584.931672476 255547.367034188 243565.817090279 19402.99534 19842.06581 16251.38122 17725.27064 281743.750472975 291660.780345714 196088.014728277 186627.15824884 258507.146171449 235885.253343803 FA(10:0-COOH) 53245.764103372 4677.089972 5309.848188 11135.5545 12298.12696 108466.16376154 112172.727344613 43713.7449781693 53733.691434585 53903.8552836736 47689.8290152889 30811.2476183353 63802.9528557005 56890.457164797 62069.2920253933 80344.0609032457 52770.3283201939 37998.5314678924 33717.1899212222 65400.0181390929 50906.6385907737 98694.8899661704 37568.1132587275 64371.993611479 101477.400330672 56097.6273539257 55492.7724674488 49302.9441797156 70882.3260317363 43608.4202262589 53681.7191407402 58860.4589463842 39811.2100170338 52816.4283122164 28214.560609638 243252.763498174 60708.9924745989 95135.2732265256 66838.5999388263 82765.2583719302 50085.372284403 55031.1266558437 115139.622344248 49202.5372647231 53688.7109669354 65161.9490089906 69264.7619595893 67446.7539513436 81575.2761080105 66767.8520469786 80286.399025722 56474.561173046 53811.9860145859 53427.9982204859 35826.0558964304 40440.0458147821 47566.1270429866 82194.5940654426 35730.8236762555 55003.6166383535 73861.0819527536 43929.323156537 52636.3946398992 42397.3990640759 53501.1938921682 38023.6250222366 25484.286233885 103026.563394496 56070.9561101535 57352.5047134502 11264.35644 10151.04002 nan nan 113464.62151993 99484.8080263493 45768.0245577983 45879.5728319987 114426.179389818 147226.741580749 tryptophan 8002298.65173636 nan nan 2202.670707 1768.212347 8654987.95582604 8652672.35837624 8617919.09433788 8100037.57908981 8269382.41741114 8378954.6673055 7336300.13715237 8205667.99890146 10201478.0828198 7753202.90894339 8183062.05900442 8160314.9113502 7468604.24842118 9515794.16905569 6350313.58583399 8151637.65852042 8428323.50387678 7239367.21634883 7811311.81485065 11340845.6491747 7592987.53399094 10103618.0914504 7531735.34253792 6426851.48949854 6746469.35798012 8201918.31007387 7982198.40789324 9849692.8303473 6932715.21379417 4401767.39229979 8116352.7991891 8636881.10038077 10408455.1763654 10367486.4378926 7622020.99254298 7007818.37561631 8105379.2206147 7742543.54506939 7980488.27093317 10659263.8786779 8463383.04353528 6998498.62993594 7531512.03424351 7030347.49369445 11321098.4473466 11246484.5066714 8412543.41372112 8339903.25242659 8406296.80990307 11035167.0158863 7087413.81213337 10289510.4134331 7831496.62060963 10898297.6375636 6336286.60197313 9547612.17423295 9808689.07382103 8320208.04010415 7311801.41987215 8302277.91088512 9583174.34806008 6913567.52207558 10165301.2834566 8613720.20171947 8219617.14315566 2234.419114 2296.322186 nan nan 8945597.99748927 9082280.16290552 8954924.25635062 8413235.72416193 6073149.67754426 5568056.68153285 indole lactate 55981.3056910853 nan nan nan nan 60489.7141619402 59111.4372744599 35288.8358778242 35772.7672915138 53714.7719515463 53356.7575253932 35383.2564401961 53687.9319544992 55801.111096788 53607.6079986411 44101.7631193042 42328.4019184116 50305.325426685 49577.199433704 46884.1670579283 55532.130216665 38042.4969004364 41107.067811578 45906.3839379957 62461.7195841462 55961.1560965275 63545.0474545247 39791.757239519 38821.7753389696 33712.5484745087 54647.2651163244 54220.6276743532 55386.6798805248 42731.9571036249 26551.4805816091 37920.8979145562 47311.3747324356 51442.2555408706 73724.5309879807 53186.3675758896 55354.8997425344 52036.4431767887 49250.8686350095 37153.5689033696 61545.0585254315 41729.0728305177 45902.6043071743 56439.6567022292 48009.7522369894 57024.7979550064 52323.4788018099 52153.901547106 54371.7250050204 44845.2107993329 67740.0868162718 39818.0813948461 54643.4754960175 44251.2792616333 57354.2323060551 49945.5662708558 72933.3096724947 49829.2396554738 52413.2505009157 42445.2436039071 46011.3333795199 66821.7248149358 60446.627067599 62756.3695106347 56787.3709783398 55250.6474429051 nan nan nan nan 56877.778555691 57022.5123176475 35301.4134378424 34093.1058643318 90788.8212665296 92507.6201977242 FA(11:0-COOH) 32229.1014855301 11602.62748 10992.02213 16180.49784 15095.43587 27485.1982224342 26096.3219913568 20314.6880150962 21552.623267801 29903.2192781037 28885.0346575824 15153.39871957 22090.6833040024 34737.568564849 23405.5001195126 19772.4801723272 19748.4752358055 15588.3144382124 23534.7141197015 23089.6718195016 28767.1432321579 29743.6773800677 13656.3428318875 31621.3511917445 38974.9742741677 14759.1491132868 43302.8720498971 20158.8419816245 24326.6547895664 20706.0329865066 29091.050307579 27310.308347353 25033.9820783309 25184.1494521026 10451.4410431462 20472.2904023886 17763.8367902777 20269.0403226602 30919.2855894721 20835.5041656132 14517.1545395641 30027.3556346278 20425.4066346477 15568.4773336754 20498.2981579576 22586.9740733663 18731.0059816594 19818.0557994802 23799.0611994392 45443.5404047354 41992.5782429762 29366.8143948546 30716.9610409198 27195.2376352146 34063.2317014214 22354.9878877068 30303.3365503008 17102.1919831693 21213.5337670626 20011.3566925018 20199.2613027431 25307.7308905572 29213.1590035481 19814.2376649324 25677.2705770007 23228.9764452455 12437.5591080317 23151.5538909911 34321.9421675393 31614.8932077119 14594.4805 13634.41623 8498.014818 8229.225988 29901.1236686103 30196.7102040309 25550.8215399263 21805.4039027199 56231.8414188505 58311.0217877083 FA(12:0-OH) 154884.389377536 nan nan 6057.078664 9168.565133 158620.582722104 167469.100507718 73778.0713003069 19789.4757841726 152368.518762527 147000.290508858 73548.6549914761 110308.642552334 57796.0711238713 121794.169970073 202804.519358569 89620.5772354014 100306.685001891 99844.4745547999 151548.203350199 153448.00311767 184135.268866586 100190.15428044 90796.3883085353 64744.9430953415 99840.9611206907 99948.8441497198 216557.440078055 200714.878083835 113096.41899254 155475.234465504 152770.808373955 106947.120630795 139608.575188854 79302.6261158073 99362.6912070611 108437.42141795 47339.2234494145 92421.0143824533 176182.599355447 142123.663082798 146560.838959202 76112.27506138 89935.6728466898 113310.365923094 148086.671502748 118099.614290172 166985.742568775 102641.057308392 80378.0230227017 57380.805389184 154038.924564834 149063.980276074 137491.503007693 65646.5668118793 60128.5623972857 94065.9191219796 124483.901486901 64271.2148955385 104657.571638689 83407.0456209139 73846.8170488828 155707.04805197 150356.965469459 108602.037501232 40638.8955394222 85703.7859278691 72081.1055520835 148612.95673377 153006.513066816 6684.392411 7060.864866 nan nan 144988.371653512 167892.518160965 67810.7831237865 68840.1074558512 60704.3561752881 63751.3686790251 FA(14:2) 345112.41484644 nan nan nan nan 309732.298778765 313328.832201868 143317.131224817 147698.323531753 336996.711234568 304224.988013755 285007.309202254 351110.442587673 328833.505137116 441662.416663506 642257.04700407 294407.095376426 251439.435451425 573886.978843603 589282.263707442 370687.670183641 974703.623439503 315737.420468201 615406.634588014 361226.76832323 279263.147848797 607617.313590182 922443.928167269 580843.580998374 1342740.66347293 373248.017296279 399526.114447506 753865.004808272 976615.824984275 591496.888227561 356883.404585064 383375.668603421 422891.819656826 684099.347948116 515012.938311723 420800.853682978 354927.551605885 268885.860385584 262535.054582345 680044.288586263 537330.04744196 413412.734045193 426172.841079467 424658.745379799 429290.046175194 530157.96964039 366405.925641214 395831.508322016 826150.53644563 514655.619345333 348454.896691462 470593.205131739 516149.886800136 1707851.76972983 578533.890529826 380791.073821529 489453.081203008 374166.518559746 497147.328918223 646141.613980558 453112.42880598 834445.407163096 531490.756938283 978052.686688514 364891.581064188 nan nan nan nan 310375.721838219 301591.352142941 152847.349199041 142264.624514725 420377.46980903 368272.398928839 FA(14:1) 2596419.83767919 56886.3073 33328.57616 24585.59356 19083.9189 1183108.22589623 1179025.94714996 497470.939426627 491520.554147405 2497772.90767009 2531657.35976121 811277.261816055 1198450.48722105 2024973.12059966 1781417.34337772 2677635.6413268 1279278.84616647 780492.564165366 2568761.34120644 2475069.90842206 2537536.63632254 3991124.30108141 1082865.71672348 3328650.27614121 2180325.4747813 1215502.83690678 3236714.92936112 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17186.2748863289 17637.1970572679 17731.399127617 22139.3537585879 17196.1289604199 21567.9089723657 23818.2323819628 14060.343282567 17173.9155711514 19986.526507675 20177.0116622758 18879.8562516055 17748.2806833817 19216.6945907645 20057.7185394532 17950.4319692009 20870.2555579287 19055.2268653168 16349.5267339829 24530.9648015929 14073.6675008728 14945.543658863 17403.8256378254 19361.2272427953 15201.9188685459 22567.8779533627 29361.7912007513 20658.9627576792 16664.2047847982 12936.2834671911 21133.8156742529 26776.0424269799 19970.2825008994 18727.7547184054 12996.7312634846 18012.5849755187 20724.0844291283 17592.4080858118 18447.301593478 27710.7079796558 19885.1281164106 16080.1255234639 18374.4213344462 12994.3084940734 15086.8023196891 18424.4713475229 8927.56946478486 16608.6542350523 24387.296314178 18590.2935175053 15852.9823540059 22378.8192480552 15272.4308248566 18935.0483402767 15630.9163348092 18112.5349703387 20024.0981598121 17998.6247089874 20831.7185344442 16104.5710429577 17708.0272188019 nan nan nan nan 10497.6252675507 9572.47079058479 21858.8996004015 22747.1018190824 6978.39953106905 7246.04146365847 FA(14:0) 7883091.12478831 463092.1232 304698.0269 288035.3771 249074.9645 6045215.58324277 6064207.90744948 4436745.75573838 4433529.47400563 9187749.88791288 9207046.93376851 4911942.76064737 6427911.92725322 7459147.77780064 7098715.04793666 9813826.46716271 6724886.6315948 4465120.04072537 8196577.63692396 8991302.10173173 9262989.0977524 10468865.776624 5044831.71971996 9257192.43659133 8605912.01861384 5900006.93817429 9936315.36633637 11084666.4260134 9750128.68128809 8203084.06802159 9413202.27988887 9271084.6551467 10042867.1767422 10166964.2379797 5445920.4972295 6594383.16810501 5724361.37175434 6645978.01899268 8558084.35264942 8702946.88388611 8606449.19691333 9392455.95211268 5824755.87658007 5301268.55466853 8005731.1641395 8156607.44940141 7052356.37530082 7786025.21524558 6507882.9983124 9954693.05305835 7267133.97266605 9561084.60545481 9252172.76270173 10468413.9874813 8514747.64333307 6108251.96386827 9600162.61728559 7804621.71888798 6698500.67808319 9050221.99342925 5684925.97185328 6374936.91681912 8989552.53658154 8785991.36128861 9554519.83632854 6231131.60676253 7287954.8809658 7340946.48705956 9002243.59543934 9099652.04524462 129765.5308 132051.2608 104294.9162 99899.50867 6383478.09935432 6543651.93210038 4597888.93159904 4535669.05626815 5607011.70781685 5846402.56990759 FA(15:0) 871499.761062456 725061.6841 493254.5251 407646.2227 330933.3501 1090096.40201683 1344520.81706109 562742.39082322 758579.663095713 915988.517812232 813859.085193992 542565.844603991 787656.256272591 569567.906681023 886035.569638378 427221.945891573 716998.735670498 768056.183344579 686137.245836333 818539.829307909 951850.208571234 783243.225286998 490077.45997659 763063.468158426 811468.994375566 764280.618508445 967692.275160992 944976.283828783 723063.414671374 587852.853327192 992548.360041189 981654.809417231 729355.818850231 860762.237119212 314897.200972271 964651.551846538 941282.900498699 678390.708000166 691214.214388512 714938.912857306 734627.328428975 805419.108577019 663937.221410683 672396.106649406 877651.177079169 640035.208138193 769453.592323147 831355.216025956 997794.33778263 875629.350343234 838214.36208012 957391.658842149 966068.384201872 627057.179967431 692811.398483801 695216.326613827 775811.541564426 680420.330518567 849874.738720628 531335.869086023 731415.957477151 899489.230969394 825384.929397096 1098390.62905471 691231.350076427 762852.809111337 594185.162071763 496724.572330144 945616.475995126 905194.770216185 131474.4117 120552.4727 94654.97305 102354.5695 1915275.78520388 1912509.59114219 1202305.26679369 998930.554204427 643945.974116129 670134.654055303 uridine 118398.360431369 nan nan nan nan 95218.7378011003 92661.3858622306 83346.3379502477 89244.128319463 120152.215675653 117708.110696719 62705.6946541596 75453.9262146077 162607.277176238 88472.0661262511 81455.5240062379 77702.7237592015 63490.3539919111 84292.9989051933 80709.5364066028 120289.004686646 98482.7277528327 65569.9559516558 75960.3573287813 103761.833491953 108749.086689723 110675.51627722 79741.1129883981 85000.5932935562 68787.0958728868 112788.271945024 115150.547469978 73192.8704696964 72266.1874603658 46284.2823499723 86557.1451313678 87622.7179928035 68800.1173363897 78136.1888722308 92392.848106278 76127.2962259954 116644.278154925 78793.9640120015 63568.0200377919 76266.5739258969 72588.5742983695 71609.7077782038 72704.4276066259 81672.2381255779 100744.685338728 94914.1672700976 114875.628526837 111405.587940946 78963.4335218688 83190.0917911562 68089.3297970219 91736.9786543388 76659.9541057949 69143.749646887 67817.6725266847 72936.2719448707 75527.0283058772 107327.668300679 73823.0581348467 74923.0164609944 74173.0624740131 52385.1234167272 83852.2535844657 109561.542789217 107332.445527589 nan nan nan nan 72811.0300982336 81175.9951611948 70548.0235380272 82262.621308655 280026.70415351 308354.270729406 FA(14:0-OH) 245120.216583035 6217.49902 nan 18778.80078 11556.8993 226852.063971513 227744.796260891 102393.908357021 99953.5356000842 244740.453840027 249399.357443888 124336.163858438 134461.133522834 111160.540873672 217746.499758459 284471.304059634 156136.637442328 149935.404760124 273994.919673086 247172.286167136 230670.830541258 452649.865785467 162105.667597914 258601.241618598 152502.097381771 123815.703573636 229138.112340424 510468.501287054 323551.689708224 276982.550780271 233460.802330648 245471.493057402 349271.832210648 394605.983777785 129266.518406783 171345.056196049 181921.961837909 145389.578765409 274838.06422265 314641.909538836 160013.429547788 248952.696520104 103566.960915993 134007.806702295 302776.292579859 250252.635002316 224071.211843584 231075.472149634 174489.063444108 170213.928271547 141681.091586128 230722.121748928 245191.455758632 342488.540664691 179448.289025342 151474.696748026 232165.167365185 272697.604550094 191184.853669555 305146.408201351 181459.062026043 140216.680329477 245352.33490102 245778.811777493 293058.852682723 119715.051961369 151720.616333152 169946.597529903 241282.692331608 241394.50243481 44087.07612 3217.147613 nan 26127.82887 227025.171154966 228837.116453048 100913.494301965 99503.6442800558 150386.111289507 174788.057260986 FA(16:1) 26337521.0168243 2566143.139 1586424.785 1156377.81 878952.1273 21626795.372025 21655399.3114611 14094722.5621452 13604923.2036184 27235956.523315 27374796.3822599 14463775.295657 20032760.4725311 26978971.9118261 19594347.0518733 23123504.6021693 18861861.3422389 13329679.0774273 20684312.100875 20075499.7056039 26875846.708075 24524578.1090359 15396825.073873 25568937.07549 25374037.3773488 19608267.8861022 28290651.6465852 21176651.5258742 24108668.1343363 22780952.2646938 26309932.0861004 26633348.0547007 20767888.3711592 23934263.1559759 15515893.9231365 18571089.3559464 18178326.5608517 16201321.3227403 20704679.8959496 20319880.8222782 20785730.0304098 26625892.1951611 19229292.819762 15894878.4054525 19202761.2463505 22066884.4658354 19531870.7180369 20843193.6885849 20509711.2125752 28790272.7840704 22402889.4557067 26568423.6624862 26223543.7393687 24947448.5121905 22681000.9670193 16650904.4888908 23792045.9803336 19865131.2754579 18986174.8853463 19033855.8710694 15965033.1580442 18660895.0172462 25897697.9998429 22645007.1899341 20699812.6026996 18499960.9391728 19374290.0090166 20402422.0416415 25599005.9719154 26003749.6862188 193719.3173 168876.0994 139547.0624 133116.8699 20756707.854668 21496680.2765153 13106619.7620621 13294443.9611498 18368669.5545901 19336165.8015441 FA(16:0) 37417264.0421411 3140622.133 2756356.472 2740712.949 2406848.516 33043808.7146011 33292504.8451423 28810309.27381 26997991.2606845 42881262.0923533 43107730.272465 28305498.4601699 33620176.2844568 46685187.2448954 32607353.8177054 37153808.0781329 31498200.7455415 27055215.9084615 34178391.5208131 34390930.3062316 43315618.1684877 37697395.8347696 27745301.9024931 40805219.7567936 44379109.9544633 33545284.55718 48739980.6316423 36361933.0649969 40371414.9849319 35311166.7277052 42581535.576161 42873670.7675248 34770922.728398 36972025.1465961 28570710.2249865 32356381.6432545 34009139.3913348 29505129.4154036 36514195.1783911 34019689.6911389 34402509.6452194 42604715.8268786 32941534.7020516 27800250.9332222 32848355.4978283 34966300.9211899 33882802.3951638 34533054.3267188 34808761.2517164 47293804.8124022 35570955.7189009 42633569.0035948 42136462.1040292 38823894.626372 38878394.413037 28094070.296257 41637327.5104705 33468145.8516119 32646135.2092069 31202523.2081965 29242234.0094879 32024941.0310511 41488246.3689685 37267721.1519044 34664728.7650263 31567441.0304715 34088870.9280671 34688709.1233954 41630656.9740761 42203478.1868325 2237414.835 1994263.741 1789188.661 1808527.103 32921643.0707645 33984815.8527437 26199717.469917 27131780.6296193 28207396.7122853 29598826.3083139 gamma-glutamylisoleucine 14132.1354915194 nan nan nan nan 13099.5906207081 11872.8192630331 8413.35973807347 9381.7989574934 12803.7174354685 12399.9504106985 6335.00051368935 9227.37873748359 16541.7524220165 8254.85486259441 8656.1716943642 7575.48954830279 8822.84752995791 9896.75212277552 7539.1186371676 12784.3387967694 13756.0347269438 6055.18276089908 9033.3627728673 17629.9882378744 8836.16406567485 14043.8849705854 8958.80941101529 8684.94860897803 6820.67407187217 13489.004243967 12792.3739363411 8274.87430855735 10926.7755347995 4301.71709287687 8871.48926872969 8977.50390941508 7134.42427683292 11335.947780272 9938.51424455033 7738.80781455556 13965.6063867065 9166.41790230681 7277.50924619394 9761.01856208515 9034.1314588337 7131.02483984953 8425.87328903204 9380.54215459331 12828.1488011414 13864.2478035463 12553.8119908699 12686.4461366721 12371.7780752695 11238.904327944 7562.33604828317 11208.4872667986 7857.61751309148 7653.53935047835 5591.24740448419 7575.04414115723 12146.5901817732 14384.4509803159 10602.0442012038 8769.03809592902 12040.9914702711 5814.63956228467 8938.75646989243 12869.7789904039 14019.4412396487 nan nan nan nan 9088.8140074791 10217.498994329 7235.47341507901 7391.52280212582 10628.0272840827 12608.1834199364 gamma-glutamylleucine 47993.9241692069 nan nan nan nan 67444.7308411605 59934.075736981 37911.3609097643 57948.6587146471 46681.1023880463 43377.1694641881 31589.6859212557 47647.0408228348 46808.488728062 37885.2369485251 37236.0028864194 44272.4548300304 37734.6611396461 47373.5452077862 41584.7723609987 52459.4565048021 56991.5747457698 33183.8204671142 40271.281091132 56022.8746308401 40247.630018869 51339.2774188597 47987.5322001292 52509.2521962554 42474.7479749209 49135.6432780779 50096.1854146952 46875.4158644474 61371.3494781411 15036.1139374462 50727.5945581423 43506.8590258781 40970.2886015313 45372.0142418424 40916.4159562419 37711.2248801312 50881.3279452925 43720.0325050238 34326.9715929395 45523.9216095511 43052.0449061517 36154.4067506386 39945.6173353572 50350.3637130388 46685.3716892334 68692.1765890944 46905.7814258405 47215.8494450368 66852.2448613623 55619.2298562257 49720.3347850302 54775.5418446305 42621.5942592945 43911.4862471385 36730.0056066085 40313.7827042513 62758.0963061039 50356.6651717305 41609.6355764971 41495.4716231951 54913.0218045257 18761.4929730524 46512.9802677883 51191.4340961792 50302.2715741119 nan nan nan nan 64457.2400808927 62750.4636815747 55947.7173199887 54980.7924389465 52656.883137957 53059.130809869 FA(17:0) 3244485.89705043 339422.1557 263435.0541 234364.724 193170.2742 4207246.3622309 4353077.61876572 3430017.49592226 3467023.45688249 4376506.82795694 4530412.6755382 3554630.35044147 4427165.39405507 4843844.45148828 4242848.06586173 4329449.99825074 3579722.78660543 88417.3942868519 3889571.02554621 4452047.78319559 4197595.69260244 4169866.90974135 3301295.772335 5288316.79056506 5450137.66475195 3782467.54960193 6254923.57150294 4272934.8641605 5273899.796084 94861.7014661615 4162013.12132506 4231523.94177641 4336670.72987176 4449093.19365357 3263480.52274013 4177521.60167645 4909130.34360691 3526462.02442123 114304.260391404 4282296.74607947 4116529.63487316 4306136.65127216 4127140.81313621 3210377.48544683 4022317.33538628 4324281.61939846 106195.505937687 4382715.63090672 5009061.14506293 6262516.18190466 4528083.0689552 4270804.80933063 4223532.62470437 4476898.25735069 5177252.98494123 3030748.41903448 5442064.56506249 4194987.37647002 4098188.42101 3676337.00301441 4097386.50432599 77216.130661203 4207684.23425329 4916494.47503107 4106410.07262002 76161.4267392339 4342397.73641691 109469.088640298 4186792.06481554 4271712.59501794 75377.65417 67681.5687 25743.4647 27248.85244 4635798.25724201 4796517.23461186 3728312.91883358 3630103.8888804 4160836.06506133 4226986.92308438 FA(16:0-OH) 1131254.3940407 72215.14328 54356.61972 48362.88236 41081.17687 1562671.87645038 1517947.1494401 1235335.4376116 1234426.03674661 1356978.28946942 1363695.91094003 930571.247588289 1641006.38386478 3035323.22668985 1656765.60757443 1346822.61477125 1505320.02156367 1088544.80591689 1384691.35877421 1405614.7760659 1423772.18921924 1748936.76111565 1229091.85002686 2008729.14047771 2408696.52152368 1644023.60191275 2462723.22290215 1200209.37136376 1494515.89136484 1120586.79997777 1450404.48312997 1407764.61817398 1386479.5223618 1116108.37866313 814768.349690345 1646195.03135015 1703538.29763864 1390690.47761361 1849553.5566289 1516559.3211309 1663754.59185823 1433320.6717354 1577527.73525434 1394160.11137595 1309889.45155919 1614805.03308257 1540717.29576445 1397495.31318588 2030436.07951694 2417393.7524123 1953735.87690375 1476954.57751869 1442965.76646299 1664771.74525708 1973402.98087022 1150657.40183238 1791432.09037751 1424640.52405182 1440684.08511299 1028749.43409931 1623106.24570109 1747850.73956839 1437406.58455993 1293332.89401517 1538207.48794375 2081944.72725842 1220807.75180665 1896169.21525074 1434001.02107313 1392044.0818066 130535.6219 66435.29102 34186.53097 30464.7915 1617031.84398885 1595871.64138008 1331849.23868185 1258323.58867191 1931819.84307471 1932321.70728512 FA(18:4) 990262.699059306 nan nan nan nan 737796.115543925 724489.752439418 312325.002520787 298670.248715549 1116300.61994439 1104339.34919585 369449.823370204 558794.01042273 936140.224440312 671520.742597149 975269.335596993 528123.241720083 396615.974505075 1247115.41690559 869006.721058704 1127127.75923776 2243923.26325783 425735.641051186 1474676.97108767 1009181.70629693 390150.210696431 1433923.37842822 1844289.96507704 932891.947098858 1527468.7750549 1128890.15641058 1166599.89446812 1624913.82292027 2106309.25073798 446064.61525584 561465.618335926 456850.617785191 650811.870068665 1054783.25496925 901761.680742013 870984.359375111 1130321.56651774 604268.122470184 337215.768901475 1118507.68754972 776801.131666777 697739.452547803 716422.404797745 630095.627286972 1239342.15457093 1296868.37821888 1144549.61937774 1158757.61904006 1908670.1312132 968519.873430443 739295.407246794 1130573.47240504 977014.778858896 841133.307598098 1101435.00351097 907045.991508116 915156.605811073 1117512.53296559 1357535.68424413 1468662.25227498 754628.951625381 1192306.4210495 955428.75728571 1129774.14784374 1163841.80324452 nan nan nan nan 705347.916791811 701295.406032672 278695.993111646 288836.182448068 1269117.24845721 1312537.36829706 FA(18:3) 18545719.9826702 73729.52065 45084.42186 32380.36806 24324.58293 18925130.3902095 18951141.1671936 12879735.9724712 12624872.1118613 22691047.9415923 23028879.1286786 12620425.928403 17590646.6313094 21819044.2373717 17011957.1041201 20491971.6231851 16601229.4519736 11901461.7449673 19371435.3222112 19134341.9551211 22826547.0180995 21188054.9700873 13732096.1111393 23274713.6864309 22858134.4470807 16308168.1876041 25550270.0402525 19951296.0301399 21948199.3160319 18411218.7465323 22543441.077 22431327.6261157 19565292.1495236 19215477.4295663 13982271.4966832 15304301.511959 16555589.5975548 15134465.0737157 18040308.8222302 18322259.6730217 18979251.012943 22530460.8092206 16991105.3696957 13236690.892013 17549547.1869454 18484323.6255269 15996515.259471 18656823.1071529 17946062.5018407 25396899.2566144 20108015.451274 22540325.420726 22391463.8105339 21095092.3303205 20693117.3423512 15413134.963325 22271293.3900874 16456694.4359651 15272477.0525611 16391304.7052466 15563625.0425951 16703063.155152 21988012.3106083 21312092.7704128 19212325.1486008 15998004.0384053 18479484.0629887 17086139.8868426 22018167.4938089 22115090.1488618 50074.18369 28629.61096 24419.61564 21835.88333 18489271.3338346 18948841.8616713 12302464.8638503 12523160.4484228 12366022.8409637 12829798.0862958 FA(18:2) 40639890.0393573 1469692.233 926637.0824 196814.8608 563745.9281 37947831.3317854 38119636.0016405 30129365.6220161 28062820.757786 46367952.7227065 46775133.0530187 30560739.3379367 37915984.741528 46887327.350845 35398476.4998775 40805827.1306523 34065006.1685552 27993300.0053412 37156642.9980887 38832811.120512 46963868.3223447 40221951.596809 30686837.6521557 45375322.9377164 47858083.6830206 36553332.7292183 53650554.403021 39992675.1891094 45672137.6875488 37970025.7425486 46658108.2546229 46818271.4048404 38673713.5915346 40104443.1230689 32420075.8645799 34419959.6412517 39491714.4493641 31924633.959948 39151749.160968 37817646.0460461 38916722.5268266 46846457.996911 36863119.1895411 29536112.2479748 36979629.3487637 38234930.5908608 35796137.2532365 39923454.6672738 38453867.1922567 52979560.6226208 40227403.5333122 46680117.5032188 46322874.1904033 43049811.7081826 43313256.8580892 30624827.5060288 44955238.6150613 36354993.1683 34488652.926966 33306277.7726517 33807904.7142266 33876398.0879145 45545622.2110125 44035825.3285106 37986807.3883792 34722616.4352169 38369634.7205716 36859522.970003 45479869.2387871 46129471.9441803 969323.3787 528045.079 514505.0426 459340.7786 36590497.9361022 38742248.8908066 27240271.9591346 28340671.6845331 28993468.1147868 30528813.4938397 FA(18:1) 47606748.4208729 3109157.646 2235040.063 1832501.169 1523984.914 45005938.1224495 45130726.270631 36471491.6498577 34012213.0504387 54463277.3130402 54785884.8059817 35193000.722499 43096285.4870943 58204159.4626653 40225843.5071758 46703792.970756 39456342.719077 31355860.8976803 44146005.6590086 42103797.8112006 54400584.7791748 48766338.9088277 35178208.9262946 53154534.8182963 58621506.3375665 43046059.5148374 63284434.2865321 46735795.6281734 51419976.5893118 45427571.2732195 53742794.3750155 54252071.0404261 44452564.023613 46977320.1969382 36023739.9253111 40490045.8290182 45276836.5751844 36913701.1832095 46073160.79472 41757778.5842526 42724151.8440927 53863443.7251294 42041673.1581894 34798730.6494732 42095702.8877507 44018599.6174167 41273955.5182183 44440787.0841605 44921471.321339 63293191.3959981 47953535.0595852 53411012.0043362 53088683.2370301 50231651.6434628 51582324.1805548 36338971.4820864 52553847.2038215 40550408.0879069 40082980.0649402 39709319.619757 36418930.3102747 40639271.3821115 52380152.2116215 47949740.8516794 44867761.9023134 40824024.0295317 42038157.2267772 44553296.0370648 52395681.9093375 52820639.7181403 1498785.758 986046.3711 859678.829 777091.4966 44444156.1744822 46222915.7943247 32618151.2207745 33915315.8617333 37762989.5748299 39553876.5096304 xanthosine 3772.3002008299 nan nan nan nan 38339.0205282649 40236.9252504474 3421.81705260126 3374.18924964095 4131.42389045743 3860.38451912896 2895.95924757473 3134.55071817417 4444.21633219923 3183.33710250345 2603.73987270034 2547.05515855335 4355.65283679249 3196.06586177095 3180.1845352787 3098.76584525386 3230.20193330493 2446.53441889357 3638.79039348435 3916.75371377438 4696.92848803446 4322.7821779631 2913.58074632085 3026.20365606119 3233.51131493673 3838.52912450246 3595.22897299698 2515.45787720886 2922.80626003851 1798.04387126845 3569.05735601756 5705.91574477206 2794.17027681245 2560.89965205503 2920.91834011352 2764.49656119498 3746.2534343096 2833.01628890652 2224.83745296303 2886.97041252512 3131.53651445882 3123.17531788993 2588.90355585534 3158.20932885645 2989.72170850233 3320.26609558629 3691.73956959086 3739.5604726758 3921.26052740569 3906.50432148344 3646.21555122445 2664.66701959506 3371.86281623769 4021.37883409739 3459.41464500565 2723.13456043544 3842.49912646369 3767.90519486787 2169.92465507869 3986.42845172572 3407.05347347892 1320.76981669573 2748.18372589935 3764.81450384756 3932.18957799091 nan nan nan nan 41266.4170066934 41501.6901048862 3015.35062482843 2487.23609923128 50945.1135315281 52574.9616380703 FA(18:0) 27886356.6900649 1492871.246 1391286.082 1624985.954 1441997.871 26878191.1308182 27519381.8960702 27289429.1276455 26223650.4258666 34912770.9608144 35376394.9786939 25843234.919462 28421126.7329135 40749595.4829693 29672796.4563833 32832031.3930529 27640973.6419314 24315400.8912533 786100.149470612 793678.650904785 35248056.2003976 954271.027486392 24490071.9249004 1038598.01432214 39391954.1147518 27749226.7855936 45031514.7259112 1055289.52216491 1003689.687259 793763.180031011 35095151.8184669 35141049.4846154 847434.111693073 1158403.26230794 24776059.831822 29696955.5827439 30491720.1008056 27151867.053432 1116151.93224796 31457165.8298813 29151117.7122895 35362256.5573992 27208791.2568764 23288474.6621963 29232021.3065098 30748265.3631128 32228143.926122 30708025.8567014 31481325.6602325 40324211.0017757 29592158.4677388 35298956.5655556 35128750.3273831 34092534.9124724 35333867.5957774 24654805.2572606 40079076.1239522 929748.114056262 773168.304900778 28466665.3597279 25634457.2005614 28424453.3005693 34758587.6219595 32743389.5651399 33220826.8000941 28071591.0772552 29745168.957454 847163.773398156 34383818.2310629 34849304.1682339 1786748.898 1629716.142 1368840.272 1380185.715 28010095.326737 28901750.1137784 26270919.5231042 26358679.0195991 24241209.1179105 25384455.7632408 FA(16:0-COOH) 731446.217433652 12733.1286 13548.43179 23245.18691 20299.16521 471483.176018452 481308.490113419 439409.184269738 421441.293431042 725558.252724704 756318.192760815 195180.178051385 279136.163743192 1377327.62054964 305799.815199284 301634.637862668 286840.703007615 197683.590884768 544770.983681487 378641.319448827 751974.738960891 1238873.41092509 205490.309832544 718970.964121096 1164957.11521813 245155.23208412 1463751.60214416 466873.872329938 453800.282460622 590121.435125865 733270.50577615 735672.296312173 547237.039822382 1210096.35212691 151832.252076191 298994.823071467 332060.61448051 384700.140876275 800957.349414847 289114.071435997 264038.683094783 719075.576454894 329947.619542827 281601.933988452 501256.874171589 350967.023945914 301615.012951016 257990.950065901 320495.571719429 1409927.904978 1288240.42216761 722289.250719799 730407.665217054 951792.118085626 926477.002469456 508609.888538841 690686.252936852 277091.080832339 426903.589103914 350446.760644369 220229.073111108 1061964.3593595 740163.448414842 266189.702163604 762870.944119807 540200.072806921 185341.646989449 680175.556510672 732651.015763791 734345.427875052 17872.77898 15389.68195 8165.978784 6197.105779 439665.361298699 455981.314248808 17696.9841033132 395375.888445528 73538.8878708272 1709470.41845187 edetate 40286416.4061321 nan nan nan nan 38852893.5186927 40634449.3761206 59449743.8269773 50263716.2732063 40683503.1319171 40655111.4227924 42573258.4943376 34452263.4544126 40718286.72315 35262734.2921961 29090345.2198925 40087302.8393893 42955595.5072171 40200187.7378628 40773964.7998084 40819985.2918402 32938221.1743413 42543680.9450591 37476966.5901212 38085442.5905271 37361844.7731081 37449810.3828476 30546953.9779457 39011926.5897606 46371303.4618257 39957132.5357233 39348647.3183925 38195947.6217176 42479315.4944362 33171676.340724 32544984.8029814 32839264.3262783 38072065.4611836 30661835.0154493 34485592.7793646 40515743.2126679 39256102.7976642 37149287.522311 40709409.583934 34440511.4912839 35972088.9200262 35612042.4086351 32460351.2191075 31765879.2233167 38024154.7517848 35895909.6726077 39737105.5117047 38424937.1835256 35984256.9368592 39301842.4094148 872473104.945752 40051111.3363118 32330579.0345871 27618507.5206021 37954906.7341669 35790942.7349492 36549956.2993071 40769677.7066823 40689365.8238394 33803662.3212607 38543371.8464459 58116779.8838626 33538755.5314973 41262496.5115542 40941602.0482545 nan nan nan nan 35929638.2421043 38224420.8074483 45971891.5636397 1067394444.46402 32944843.7336661 33658268.5313971 FA(19:1) 723792.279561653 43289.67703 31371.85759 26830.40109 23271.9012 1318115.48889475 1387506.10139028 807544.236438071 884711.867962252 1210036.10614801 1115932.03810078 7186967.37547508 2311567.38448689 7089046.8796298 2698814.88731304 1683171.99609679 1214002.83965456 5303300.09319806 1168107.4445417 2058834.86421506 1247827.50865709 2747487.56223737 1981225.9500884 2136383.46577899 1298466.23911531 994211.88046291 4422331.17916972 3888763.782392 2758441.7374132 21465776.8470792 1221349.07134461 1307358.35543141 2283185.92011673 11535951.5901562 4489013.1777993 6322001.12308968 2551106.5214456 4093710.62092838 10477509.3993995 1689561.75132582 1367440.44095105 1167082.11780654 1249076.82009349 1103299.88041092 6350261.82272815 1884069.19340483 8030598.77602677 1600630.18793859 1841847.29433632 2169299.6748013 1502715.45735727 1272422.30204919 1310424.50195129 2672350.65776603 1926782.91038793 1539495.85601573 1470054.90600728 7861120.21249556 27356091.1409982 2144141.08583297 1452682.94047499 5886568.109463 1280946.23487753 1735688.41763438 2460394.31749651 7019334.87256373 6508790.68283168 9529624.30123645 3397963.55005774 1227550.36549268 9489.689902 7631.07287 7891.168758 11078.33984 1618251.16964435 1498797.9593444 1057463.12784622 920682.197275435 1327358.71863045 1106114.97194284 retinoate 159138.151620851 37617.60431 34867.87475 42315.3438 42977.19997 1068468.42760059 1120683.13491916 1007677.532636 1027811.0278398 209187.731154907 183344.258526587 184101.754400951 214053.966241655 217097.830449886 137347.657471548 183022.935018189 138206.307778785 234072.247144186 184564.827027465 139683.693590077 240307.992370728 218398.502400728 284151.727771984 243920.586116591 175467.531713056 195942.660565207 208462.563789343 348940.705710308 139648.265143741 686321.370571059 247827.064991691 260268.868472398 186782.937599931 237462.03273829 487902.359827887 278466.719716118 194461.316295898 206557.108009706 253944.64207864 244735.68393263 154773.963998324 251200.619064138 174953.679963345 210949.377909562 196790.743104383 197066.165772769 202173.952967351 173854.624846772 248775.702539437 284939.345304292 204027.169007422 259771.85360296 287700.70147122 254831.483746744 165511.47851468 179403.41358666 176534.270907937 263372.926675789 763607.556377034 175431.660519668 184901.440226443 177871.345101706 281843.080174368 175858.674025989 184702.280614614 195656.364064715 532904.719947234 237015.957705066 781402.078080364 294027.628305884 101186.624 83791.86842 87895.36145 97387.98094 1383341.28650889 1353355.39859164 1176221.0832602 1210982.39143028 362814.866457761 355581.260768612 FA(20:5(5Z,8Z,11Z,14Z,17Z))) 6757234.72601344 9464.829337 7173.608314 21468.25259 17177.40013 8443332.79843566 8467191.16260464 6071720.82939174 6221981.42305138 8808118.0709342 8994469.2267563 5201818.01340823 6680674.03645717 6486255.50089509 8670794.6476143 9259001.68772431 8434084.05908825 5308593.95204903 9857027.3569388 9757004.04525674 8875930.20164191 10845660.323988 6208454.5591309 9041033.24122627 7761554.94064104 5447911.19940582 8546210.90999631 9542765.07810176 9263768.62140582 6245727.35890399 8768370.30040608 8851784.20478957 9754301.7262566 8090043.89417812 6546477.5732402 6335177.93456443 6730560.34027842 5600856.36635579 5601384.38684827 10835925.5313916 9303385.92118684 8907550.89169865 7684543.78420272 5924226.40472147 6818977.51340082 8860660.84440439 6676675.4285256 8056989.66485057 7908035.82787284 6906583.5643114 7971357.63861283 8864834.37764473 8818802.84088666 9322451.97673753 6830514.32141267 6347060.83402934 8053494.05819562 8546677.52452837 4703141.77432675 7136868.52891511 10036523.3213012 7087464.13765263 8742062.27378358 12235315.4140258 9205488.6983839 5569518.39568227 11569482.8873581 6167040.55439597 8803113.48252137 8802371.95658272 34792.11252 28187.32419 13668.00094 11083.0473 8547914.15049434 8632466.58498472 6430973.83396548 6277956.88706162 15400902.2956232 15951965.1756476 FA(20:4) 25250231.3921724 189845.2982 99927.46912 76733.84558 61484.6037 25704074.316957 25636596.3974871 24077428.5027604 22395587.5255196 198153.032142734 29100656.8616637 16363760.7699352 22229428.5273355 32283002.5712077 22953351.0949102 25900583.2593731 21437167.0274126 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2812976.47530899 2062371.16004119 2079274.19365987 1893013.64395099 2276207.95002897 2990388.4789024 1884425.17057691 3253885.13233457 2536150.55989976 2887857.78373676 2752840.94112187 3172829.13885836 2498458.10820728 1433693.08256284 2999890.18506657 2549319.09939514 2134225.35808407 3491565.11218023 4497886.03426372 2142449.18895218 2772321.98444227 2769282.81033252 1777116.83591168 3701773.13723159 1573682.31443227 3127683.57436248 3773473.74678379 1116418.48350644 1808464.52046978 2920690.78387356 1264729.36442424 2769159.8272557 4705154.40248986 1994333.9856784 1552809.6738346 3358507.05712814 2763150.96312159 2641696.10536194 2693684.30880954 4882.349964 nan nan nan 1966235.54242104 2041490.9504881 2300636.85545966 2440846.27861073 1131480.53853663 1186042.80880595 FA(24:0) 446567.295043219 25738.54673 19415.60626 18737.06992 12899.94981 713176.066342767 737241.647145111 1026680.34549787 1030335.43013004 453133.098814776 445969.753473221 609579.413632857 958475.319483367 468589.824746409 1046517.36764155 636906.855635524 414480.622705258 525888.821250557 217623.424943064 574148.468713661 447484.840197418 148671.102249846 516192.120732471 686042.697550779 425042.650544958 672780.535310729 489818.74863998 276835.615451812 609084.292516402 214754.561325381 444000.789913642 472578.144738762 244861.315093914 205578.873870894 491610.655075707 483872.392165879 569080.65912597 285047.061171037 372800.253776699 681132.556363135 658720.742150023 462458.940767034 774178.440307771 651850.252272322 261712.643578905 670980.830185402 521736.145575636 493016.459257969 746231.100876054 500497.380884822 253823.766258314 469362.077086978 453069.136531374 211230.756181897 394115.810064786 240830.472351547 397607.239798425 913823.665495449 181919.891896764 257767.329803485 931277.987696465 197055.590631738 458835.442660564 923257.472122067 210634.928691864 202218.20432359 991550.787325454 287354.069638058 442493.639625351 453188.983939814 16143.82681 4911.529014 5147.233785 7298.138137 790577.130106992 774249.464366413 1183984.26181252 1084262.353074 369249.352551035 377772.886262794 lithocholate 99368.6913990681 nan nan nan nan 38076.4433833029 17876.5941144364 30629.5402475587 57840.2524288292 108900.187096241 110734.261625744 45649.3473897215 33506.0178334263 229911.348850439 45486.3647900803 38901.1442869353 31900.0776973695 29148.6214936336 93798.8537880138 40588.0778454479 110933.008409684 126190.847161057 18979.3105573694 114289.093514981 381755.569372907 37093.6222402464 291097.071957903 123982.650857636 73902.6023446555 127571.541990237 113534.906172718 112998.037944429 115689.953423017 93104.3786911426 28309.682036474 31530.7489116967 53168.1158511487 71681.075857568 93515.7330112659 40543.0823488521 44366.9981091564 112347.992702477 55233.759860721 30915.3590640461 94115.3217196727 42178.4675228319 26157.3142832707 26895.655207464 18565.6308204326 264941.213999069 42482.942654835 115954.386379003 117617.946414246 141590.860268091 167252.216831563 85825.6430937583 104138.674484571 46443.8418234349 76808.7103440957 90558.5406729541 50989.6235934664 114380.473554944 107418.193612082 45566.1823293446 111367.260586295 170037.637888887 34651.1466285715 142499.541860882 140680.941345021 117464.43527649 nan nan nan nan 17639.4837261593 14081.5732744558 27866.6275432617 30817.6237909404 207704.347953282 228173.463636498 sphingosine-1P (C18) 806902.186038209 123395.0468 76343.61552 56387.31205 47518.18448 1592990.91689885 1633874.00010171 1439556.35788651 1542958.44129301 896824.283806525 833972.20148355 1617390.023876 1612773.01138864 2103759.69816367 1507760.34332326 1770311.1808521 1674269.29139912 1151894.77097688 1748924.3761289 1427336.34531329 1098469.9572251 2083481.09508936 1212816.6271651 1694074.16314632 1601534.04697955 1796840.62210179 1948062.80876913 2622972.76270882 1973179.11154256 4272789.7431836 1090591.21489085 1083621.31690553 1311299.0166218 1507683.79848032 5195619.85511991 1700271.47461322 1726828.87152007 1717589.37488099 2531141.61574126 1392646.31357479 1576917.14864569 990033.960973748 1988570.87311313 1793679.53788081 2159262.83036595 1921842.48377467 1612469.168162 1508524.5684621 3076316.97900123 1653216.3392047 1766409.03315512 1022536.48962122 1017492.2992851 2136059.02008556 1946759.8048086 1707065.9405693 1891914.69596855 1875816.79595232 5121234.30344601 2106967.23302098 1688026.6156157 1941916.48363364 1110687.24404645 1309114.51187786 2329219.36539326 1800771.59037383 2793860.69635793 2056182.37173853 2585271.04071619 922103.643186053 72982.46438 43858.29233 31823.81611 25210.68165 1494587.07713529 1362896.10425945 1515216.68453529 1345286.69981054 1457384.11467679 1233853.96044344 hyodeoxycholate 3485443.00286601 nan nan nan nan 225352.248203443 223498.336598948 444365.064139472 432011.675264292 3465190.58817795 3483885.36203328 420195.929911013 552429.145530451 16861736.9265105 320924.973958301 5495413.36258148 271558.842890515 442660.94760165 933943.731702975 584655.134510558 3548355.97116583 1489461.09361391 236017.305315057 4606873.69969088 12858584.4878872 2005604.8448031 11247339.7935636 1046046.90472461 5721862.16643026 618493.300588654 3612037.01971991 3610977.90856113 699668.027091076 1377230.89442436 195553.048857945 275941.631216376 456129.427393683 431163.268944829 4918031.58589823 602510.427385513 3550276.29965252 3552700.05100172 2860054.07026955 541433.248949001 1005010.80710422 2215457.54130882 392953.224337339 622428.699386694 321666.55189162 16460710.0615381 1718816.18898026 3559743.26790401 3554796.79866848 1132691.65612375 4912203.71028095 908965.171805903 4213672.04806827 3669286.07624454 1097718.19125737 460388.920684005 391149.033241546 1798649.46034365 3540499.50092652 1037049.18856488 847584.478515732 1755141.74185252 602779.531607805 5736351.46755297 3507027.41792628 3527582.22870939 nan nan nan nan 220838.454679361 224863.993215256 370984.787553366 408418.538342013 6043729.80506245 6545534.05148782 ursodeoxycholate 102998.428623546 nan nan nan nan 71715.0157221446 69546.424759913 148869.420138776 152370.103983826 103016.223446418 97701.7979307605 46948.7752905999 40023.9546925488 270408.691676753 42997.5620544908 40266.2153725899 36259.1160904937 93841.2449349329 34229.2074324465 70824.2225512327 100459.63848455 111316.497110316 40644.9958284099 30954.2483943235 299354.78154708 65028.226265617 197170.704250513 12612.0162219143 66449.7315552649 9658.22203028795 98426.8676925487 101577.900796814 13213.711219387 29156.2041481786 19751.6350511325 42657.8529260572 46951.4903549505 9245.15359816237 102448.305828836 126318.965453274 29438.0055361672 95009.3185642113 62911.8475012339 108205.269292205 53235.2699607935 282686.176693043 46870.3435461121 38604.3377007268 41453.9465977297 237086.14822198 204116.228806827 103420.0732923 99978.3499044665 32405.2177427742 52914.5624604205 21942.4404971463 60387.684965207 51016.9897954451 20441.3021096605 29418.541728318 39681.3555473701 128351.615365757 101048.907643818 95009.4566574987 16699.5263544018 238671.101534769 25676.5079096244 43232.1861502989 96464.089021632 98857.5810453452 nan nan nan nan 65003.9547672361 71403.4516849618 131693.988152696 141600.693896775 133448.034550584 142917.562612944 chenodeoxycholate 851974.842168997 nan nan nan nan 526271.900267884 549903.343278889 898748.226884587 934843.015531404 1038206.64513772 998607.333021476 183310.066000252 49627.1101576122 2942161.20392004 21157.9228830129 10697.446284052 11421.120627748 397517.067216958 609021.488197184 143316.541235874 1026425.82073237 1323824.18728404 16343.499747844 18532.0364126718 5854754.75649047 246084.977311243 5584552.8718723 43762.3952800649 24895.9463011559 19540.012756225 1152494.59704151 1131324.578082 85010.1713620947 65364.2112797498 2616.05962096591 18533.5130087096 13500.6101649988 34245.9045156851 2683928.42103879 358360.684618915 9592.97595398181 1095079.99377857 11261.6660650034 244135.360605921 716741.371435696 3443957.69321914 12550.0834376393 44184.5247903211 22999.4639037904 11064473.1694136 2921674.8346583 1128517.54205153 1090740.32932228 177285.356329741 99119.4011955263 55911.849699317 411511.087990363 13927.3936222046 126045.003633036 475054.593621672 60309.9560455853 2379325.12845811 1170515.0823661 30050.8153772622 196983.877519753 3578178.38127691 60069.4064348756 15284.6137562006 1050551.71754531 1027852.41587329 nan nan nan nan 521550.483363607 545576.746367374 813517.462538287 883758.642079499 4895224.69763638 5199258.90893601 deoxycholate 1397705.93263069 nan nan nan nan 360943.387834445 413098.225307398 909731.192393316 948587.017062877 1672437.88092279 1444974.77486976 1756656.59667688 1474431.33392897 3849777.77550252 578591.317252491 1539763.43970661 665991.262398293 1119394.53067918 1271735.48672525 1385083.49082997 1765981.06277175 2117367.74616819 613471.098430639 1310281.4503679 3365152.14821366 1571353.8806558 3403771.75051602 1377174.76465249 2106103.41302931 2126423.82674722 1731038.81172737 1810765.58237319 594759.538748736 2087663.59274922 1288809.79495589 969677.278535703 1815035.95103017 560467.792375476 1520126.05494536 1039270.61331802 1235059.16762105 1614068.89602722 1209593.28252268 1722936.25965509 1344975.674442 3179130.0828586 1250460.73359405 727308.414277241 653982.588431146 4202919.50887323 3752240.24874977 1748713.28285004 1850026.74270752 1754327.64720813 1951483.71970523 1347104.61369042 977741.172920332 1490586.82199689 6142917.01243592 607943.223721046 1490512.69815332 2618854.23692037 1806567.18290042 2265716.8391722 1243033.81308384 4127044.29866944 2671453.47033436 3710139.46655346 4655446.9505154 1785949.66414583 nan nan nan nan 433001.233964257 430809.632116762 967343.127423525 971842.359182324 3429692.71112602 3112125.45214953 cholate 26169.3740286775 nan nan nan nan 38522.6648078909 4755735.66701974 6778752.51163552 7696388.55323052 27801.0247400637 33409.7656975291 2560220.91313321 893480.073800461 22953157.0078044 200585.425987479 23888.9094075505 124048.926208452 1165513.99760595 7963628.63209949 4003072.9263119 30500.6067480538 727961.970571567 43163.7706648244 119185.890658115 5837444.86692445 3407523.2601678 33451289.011797 227709.324724927 40042.2043040282 44358.5806380828 7217998.67842989 6890140.63063102 575713.264572559 516236.537167604 7973.49564638489 161572.086060796 64528.347832343 136669.09833426 5751142.33977524 1302568.4519878 18554.1835548271 6958769.55921213 32982.5511030435 1685016.82673009 9356449.38050172 23026032.5562987 40120.124688605 169485.93471975 244913.782746742 36370040.2357184 25168212.7407462 7018125.94232557 24832.2489776484 7241995.10076673 681346.295693211 628194.15408591 356199.337596363 18453.1748168345 2219403.33819992 4906452.24522423 87970.305556778 28492424.4274709 7071544.44637692 87999.6120469173 2964056.43138747 23914687.8880404 119605.643345651 37349.3500149634 7912006.11224183 36596.7814785811 nan nan nan nan 40324.0898556154 5251109.46132644 8113801.69773757 8042416.82167786 20350807.8454625 21419210.0729653 omega-muricholate 38506.2978413349 nan nan nan nan 34280.3386901439 24854.0654948726 83296.6485794573 82436.0529635189 26307.1326647752 42232.6495805394 16269.563005802 16755.9756466419 24995.0046591259 13020.9313046118 2975.5784972013 13984.5760518201 39576.8903420065 72194.1320089268 13494.1923260061 53202.5453535007 23195.1470039792 7078.24180435694 2950.43463777084 11455.5884807856 26155.287554507 29190.015510117 20418.106395193 7812.73196984656 43141.3218203893 39158.3755100228 65110.348772053 14481.9809451105 116200.059344891 6103.72665375095 43365.8905177931 21695.3432328987 8865.28693116902 6366.50540542682 9715.36126161351 3701.14245762398 41778.9700187759 8945.17621240574 23543.7390468087 87629.0528911526 44932.7270683035 47906.2080830895 7620.07497850821 25084.7622030807 58035.3658378191 53375.2552723234 39418.5525072492 70777.0303175847 48479.3232268296 26196.2115748333 53273.1224445347 4911.79032844646 8105.24763668467 25623.6076090681 41517.3974564072 33119.8218029487 282097.334624449 45947.9503310448 61211.4523639556 49616.1537277288 69980.0193260612 19604.7119263607 19393.7708759287 41559.1962737608 43311.5598455435 nan nan nan nan 46166.6828243383 37822.3523140467 130828.297595736 110336.959961202 305306.982101041 245434.207136557 beta-muricholate 628479.33142758 nan nan nan nan 326659.644487594 308176.218375648 932787.487216988 931848.913433972 704424.216130239 719849.407186311 762905.797051364 490016.639828683 859004.96396095 435796.764420014 46710.3719291846 255037.698654212 830222.705336223 599628.151620988 855090.957172529 576140.756282793 1218635.42452191 275174.6292024 47271.8769282414 569400.638054673 722228.232225013 1078209.16037709 494163.348567334 195732.474695287 259295.452837689 642619.068594789 639070.098994472 247484.139406113 813258.785351918 239463.760998896 660814.583780204 567732.365026205 201649.273719973 303479.629561839 689665.095616756 32887.3666153036 682522.313739759 298867.836643351 753898.123985768 807095.624201166 4324179.9051109 481398.62823864 300786.514928629 523191.49731017 1362088.63523532 2123526.4220215 639263.94464891 706032.186758864 584722.03045415 255965.577179882 336833.536764773 83480.1979987607 160801.365961764 421281.351315561 434817.592191817 320704.218623541 1392492.12441466 589790.814572314 359459.131552621 542132.174215124 3111817.14201057 240926.642151804 167878.849259562 618879.88511451 697208.524892939 nan nan nan nan 330214.722400996 344501.117201169 1002042.16552453 967695.340100565 1483364.23687214 1480882.71953523 alpha-muricholate 2356114.7381848 nan nan nan nan 892913.089631856 956106.218970954 1978308.82576944 2036429.28821034 2308331.54159716 2344742.5696335 1600264.25593781 1682217.86784407 1509003.04739557 1413675.62999791 100910.383791416 1435264.7133938 1426929.83889998 2251491.55206817 1141751.19288996 2371264.48768061 3929410.10033454 655615.698173392 70117.1331000842 523147.663871291 1391585.49538643 2524864.3455871 2196735.24956213 328691.491547818 1318408.65219231 2258093.42023209 2287300.04655331 1163112.19300671 3529963.24690647 769610.818918798 1978333.38501093 1623690.88415323 882022.153661435 155699.867239487 1477912.88016496 53513.7912822451 2287626.03685147 674890.346640597 1686848.52521666 2104294.60394089 3662404.30371134 1923520.77159894 1232675.73731574 2208978.47160083 3376912.6258058 5029842.73940299 2241345.64122601 2284751.46908307 1541379.40658572 407796.311519259 1024843.462639 93818.6348995317 434006.022108153 1775017.2032773 1068271.75664421 1499817.4342351 2965337.34137186 2176432.62335861 1438662.23210455 2109494.82711479 4607334.60799273 738186.635507382 247164.780252093 2240358.97373842 2250997.41565865 nan nan nan nan 877275.291522426 933966.187363231 1678579.19696068 1868934.18612371 3913222.38115135 4262241.70639231 alpha-tocopherol 13537.0809147074 nan nan nan nan 26604.8764518323 37776.1213098599 39889.5803893649 33406.4393984748 19560.7365323319 19332.1524429358 20971.9688354298 17085.9990401697 62972.7811794974 21904.6685006184 24471.2648020263 25672.5838257721 19729.4723093001 63670.5898461343 26842.2851910169 17274.9446960637 90279.4015244217 22358.3380923474 59563.6517482625 73681.3231400413 18476.9109936802 72162.9021297099 50168.3039553407 27166.4062584824 50113.531636066 18240.759605195 20075.888614532 47624.5624882176 95446.6468504715 15110.643755901 20175.7710256936 20750.120196569 58256.9356435745 104318.762745548 17333.0116501681 25252.996988603 21926.5059556957 22269.7600725748 14807.8999855866 50604.4464335015 41487.8652084842 26588.6770450235 14680.2695552923 20173.4786606942 74681.175981536 57781.8051259645 17577.354358543 16330.2881223225 78879.1966037089 121469.766976151 49264.3692042748 111439.046779633 24751.1773050099 67757.8738793883 87582.4079510612 18117.0445620326 60865.1681615997 17592.7277218775 9254.52559499882 74929.9154357836 97818.594487314 24877.1243988773 110383.922005852 15688.8239410127 21497.0470587269 nan nan nan nan 36345.7370278328 28801.6632250103 43964.0453762373 25982.9286940891 36374.9221768487 28549.8520895691 glycochenodeoxycholate 519037.103753384 nan nan nan nan 41481.101267756 33787.1096992486 158834.261609538 154966.009663018 486676.325135047 494554.531695301 545910.21800055 86667.6817532907 3001180.14418783 33185.3062366343 32200.5854118858 62370.9944818833 73831.6251027644 304188.409533094 114115.064652925 511931.314620711 687887.021040986 49355.1360973458 130921.213642728 1053049.09986307 58036.2976550292 2702722.60216719 867454.998264601 105939.830560881 580531.630355779 510385.843097382 508889.401329379 527377.075669083 598659.417427713 24405.0630135996 65421.0385113996 83136.5086407997 759677.91980601 372707.072092613 43203.9539123281 57624.2409441994 522878.154380178 51258.2512687718 168859.440444907 1035902.08930249 188401.377538208 32440.0237643109 139187.828759654 253510.297038851 1630597.86133434 733061.172676792 511376.771528651 508952.181913551 881713.943868013 634680.054894512 164039.24308196 330191.953776887 44844.2312254837 658707.515424845 606417.284291007 42843.5391122772 2086674.69089501 523082.883278962 66792.934470133 567234.443717842 961267.456384017 35586.2091416952 32961.0546790135 513167.762521574 524113.901333486 11725.49437 nan nan nan 28696.308884427 33430.1729639053 143251.935441941 152464.49882712 469960.78256923 518571.946280294 glycodeoxycholate 294103.106070704 nan nan nan nan 53853.0110936005 49115.7916541806 150271.734036826 158626.888591411 287354.974553516 289593.545736511 1861130.0261937 453129.774950143 1537528.9483717 79588.5305221433 90539.6158701714 140086.978312824 138477.157944915 210574.898762681 125451.277025619 287770.959928578 183115.834021214 37322.5951018891 74363.5120185289 289298.008045395 187073.119102598 1223537.44812769 175775.3742618 197090.712263297 76824.7440484281 299263.719595732 298641.571297525 86822.4623598446 311912.379667071 32351.479762927 374659.157578893 270800.635347649 85892.5949697164 63584.2582658265 50975.8015088927 113832.811488146 302620.954954722 104707.070332398 277207.254641772 404719.325638345 290751.653698643 90501.7698501666 379059.986691875 797605.68722069 513437.30821693 342433.919206667 293701.422132042 304465.825113152 290563.857723057 244565.762125763 113514.720194422 104571.776281284 103376.442233368 224757.348879425 91358.5590095167 53152.9666884523 461198.962237712 307626.523813819 167950.143708098 95936.5479193834 349346.843605841 43811.1079874279 62357.574661692 298281.367523362 302014.920484851 7082.501982 3505.371072 nan nan 47770.6140071055 47327.5868291606 142915.859534763 155312.25976617 139896.160657767 142737.466945042 glycoursodeoxycholate 648037.644835671 nan nan nan nan 7908.29896331904 11527.5706281155 26787.8754574961 25482.9013981691 619211.084011677 606469.380769266 170324.862965184 50257.2347393383 10777480.6357273 7431.98301571344 196891.533648087 23094.4484737081 16666.193511191 107376.493832751 35305.2043688789 644667.724304879 316313.992839863 4430.64358084832 468623.9661089 2244149.94125752 199751.68932798 5359068.42501866 270779.616547819 329581.706308679 286260.885391548 640396.898047356 652483.262616173 214059.865369666 274594.862379579 6944.41480936147 28237.0785819518 28003.4103800875 246194.535635242 1266352.7550588 12157.2620590754 238362.588945105 644721.324527224 120601.537861113 59951.7621224247 258323.508518521 153835.623843559 5432.76222656173 107476.858213069 100151.352735861 3962721.87524172 247493.20223049 640368.903669544 627053.456208551 222802.421347812 1140005.98864617 64539.1219837002 757428.29640444 120421.692970156 356036.99936831 133606.290324701 3559.67235649446 343254.574481376 637677.852215497 12118.1906703405 182578.289610466 215034.697015045 15442.4003007261 113035.504526325 646531.631550724 643411.395355268 nan nan nan nan 10608.260662349 10429.7598601301 24613.3201225409 29734.9318115713 1098199.0690261 1178475.06405742 glycohyodeoxycholate 647876.473997435 nan nan nan nan 6261.20098996654 11447.4914014949 26552.9459179552 25773.5748460708 619329.209410898 629165.566776181 167405.166652665 61095.066615744 10700722.9914634 12333.0025886767 194033.122563701 27870.198749353 19267.2992704791 113407.793059811 37737.6078386235 632975.20880094 309674.167790964 8306.781790174 463631.944391782 2213436.47409411 199820.490839657 5271131.39667064 263943.503351255 331500.944802193 286980.957542836 639071.154965076 633616.943325623 211260.589628223 271880.579478967 11050.9586600584 28882.0367385107 27639.5843787419 244982.822071455 1259810.658536 13637.6510917106 240989.579914068 644501.325724002 123864.179173227 57456.4539004752 259168.362216406 161171.136039526 11558.0997416234 109337.869907994 101417.067768991 3899968.01816676 241065.851989706 641264.154310757 628973.356101827 214516.412886427 1130276.31026624 64624.5454328372 743856.413198006 125782.139573791 347878.175761349 132140.275995352 11130.9293216126 329935.505263946 624963.039528346 16623.839180421 174667.501433011 203369.965443336 16663.4088174099 119795.728940473 646120.310190865 643539.872290218 nan nan nan nan 7075.54872174426 8588.70821430195 23148.0311438823 29299.004578229 1098199.0690261 1190195.48729364 glycocholate 10738756.4719468 nan nan nan nan 674776.809156397 684572.616099219 3262460.14961464 3512488.92624134 11132253.182819 11102761.0332374 14369428.863802 4331796.0756181 31377343.9080623 855435.000444189 819654.901539356 5571653.47911229 3028642.23500057 7083459.28721954 3344358.53240587 11123288.5666681 16903378.7182024 4289131.6997636 7263472.6845275 26801876.0019596 1903619.11897238 30769791.9898096 21258664.5198226 1223234.36719384 22900312.223706 11275586.5897736 11170888.8574283 14902975.7623577 23295165.3553623 665832.84779781 2595985.765272 2490309.68712188 20856175.2579655 13221572.6975877 1283179.81367945 734659.327915926 11194199.6681289 831414.263971362 14281663.9636053 18385715.2074478 6522169.46222798 702764.238902921 8066956.37035336 10926592.5404766 20730283.2900083 27610698.9414092 11187210.3418069 11305985.6971672 17795621.0598963 8167660.86833991 4249141.99007692 9795589.51801264 1634211.27602435 29930056.7411238 14159953.5088461 449238.369735856 28971803.4057359 11369839.7752854 746303.401687213 15131053.3731355 15780646.5202146 525696.269718587 569769.010629898 11381042.8131129 11299896.4727889 nan nan nan nan 765685.073609367 739091.412879557 3511668.2464126 3439444.82802212 2739986.29844618 3247613.25576939 glycohyocholate 10731264.6436774 nan nan nan nan 675467.91414942 688673.330852234 3283354.40047087 3588142.00694288 11067072.677809 11022583.5071104 14335771.2205829 4345686.06613655 31356799.4046723 873696.023732801 822927.752328706 5526022.16274192 3028642.23500057 7084119.57624821 3337917.77410699 11073764.3748621 16903472.8665115 4322941.271572 7263456.69955403 26818390.7874561 1907721.57369201 30812377.6958567 21276177.5462197 1222791.37826129 22880516.9507786 11251306.7100387 11146078.1125087 14902975.7623577 23301238.9129732 662522.58118914 2580220.71263419 2490309.68712188 20856175.2579655 13221572.6975877 1283794.67351876 734248.269788522 11144440.3926684 821347.732542002 14281628.6234591 18468986.6547306 6522253.4349259 702764.238902921 8066956.37035336 10915899.7075399 20733527.6957792 27549309.474752 11147259.8303029 11252906.120444 17795621.0598963 8167660.86833991 4256756.38293685 9795589.51801264 1634211.27602435 29930821.689352 14159953.5088461 449731.726115186 28961307.1252395 11349609.0516218 774091.72729518 15136720.0165306 15828827.0139289 528522.429701235 569571.957294041 11324167.4215692 11248639.634006 nan nan nan nan 766233.603727105 739173.979607468 3529313.97491007 3453355.42205269 2837687.34821466 3596692.85336592 taurodeoxycholate 600142.94951596 nan nan nan nan 40166.8858428596 44363.4076556266 171524.392040272 189353.19047506 584315.782430905 506604.45319337 87625.8737451517 183186.343053236 676756.188119543 329746.722576753 202737.191491626 218376.905596864 362524.291254467 538773.562908119 735979.200669901 637292.038648866 937343.992014224 131138.997380097 651237.526981399 2527292.60524993 250867.077924014 2564441.88261698 958842.763633118 313260.442516493 1625333.89741145 629981.382846445 653409.369970815 1221305.79149388 1422253.78630374 165112.212977209 89871.2853574035 54297.1918585403 695170.092569345 641506.639302497 226741.994148595 128881.76938029 583687.554439657 207166.994705443 1013444.69276767 810906.576267884 263851.539062671 75064.6117794155 463329.019669803 303419.692402845 1367547.79969239 2882380.42325804 651699.477835858 651365.390919013 2071262.33970681 838910.555934726 218833.056068156 1374452.22560013 165317.658294457 5149782.9055782 792451.629006287 382702.652710353 1384307.76359517 662420.955010753 329834.199507983 1849507.61185674 1619866.59361148 599989.128329379 549683.039698032 1688131.89304977 632635.034324931 nan nan nan nan 46249.7869375197 44682.0205402387 167748.482055684 175238.798156238 623702.311387313 584236.732782861 taurochenodeoxycholate 18510836.3171193 nan nan nan nan 184604.495977828 160083.620378871 419348.000420647 436590.484765326 17820476.9232332 17960297.2462276 831909.884091037 1050949.27377103 90362798.172929 1203004.0287057 15506736.127975 1202276.81690187 938282.589739398 1246049.17149279 7312672.98239479 18095285.7702158 8232033.61032409 557157.70301212 39106706.450455 80668728.4151708 10232532.5916991 73571929.5619832 5088483.13062851 41892428.5412659 3779445.54651366 18055413.1180424 18313661.6778219 2723139.06609483 5119356.98840677 624199.882999531 702077.765290201 1038719.62446638 2252863.55173655 26599599.9831061 1562937.93371358 17828082.1820705 18079023.9403763 10692198.2823806 3049099.56920093 2527900.89631295 1906902.09411789 911968.844279549 1327691.74337699 423792.525964519 66000867.4007224 7162056.79144696 18206050.3722638 18262558.4362478 13956821.6918507 31170648.3728631 717956.321849534 63196063.2377498 11643845.3987775 4235112.55895085 1734247.966831 1369523.94157115 3422699.78418761 17781534.6577947 1986935.5297691 7173591.31548892 9654483.29992175 2794792.85335166 25507518.610729 18332626.0856689 18423664.8943799 nan nan nan nan 180241.118550534 192362.638774179 391866.075609932 429689.84904668 14347983.3934282 15463656.0352096 tauroursodeoxycholate 543133.307456185 nan nan nan nan 24974.1713764445 24643.7916215743 57410.9392360524 58552.048256546 602227.791970937 606979.394128013 74952.463056946 51181.22232123 3236456.96780637 77472.9632227218 291194.228276112 64171.7819365286 58539.2885996836 98831.6979605993 276669.029752091 601670.457901801 594510.870474754 50800.1097664329 591519.732663999 2415056.71064664 186055.190990324 2719584.00330446 294951.461386882 1002307.37607035 317562.80103354 584564.535693445 620473.649077847 187640.968720366 332305.174398731 41066.5755079078 49968.1113125715 61044.5548688307 142599.912435177 477867.805187675 60703.14575877 352997.413992708 609141.113180703 281573.76595075 164040.895602567 264124.848440953 76790.322151512 48603.7336434707 63372.669076456 71809.3413690025 1673928.93247096 895943.543668165 599374.723814141 536713.320510189 1073521.50377686 900440.949417305 54065.9787552207 1395237.81969374 330291.585962133 283314.674539172 186122.06317007 84641.9207807365 463169.805648402 623080.866306664 94362.8488721735 526411.390623894 1078422.97308432 95876.6258507054 483544.842763222 546052.233009386 593999.553075938 nan nan nan nan 24248.3675825878 22286.214378471 53035.3529507627 53589.6446402803 700048.607175873 734534.778861747 taurohyodeoxycholate 589006.298241169 nan nan nan nan 25231.8875980126 24715.5080032012 57410.9392360524 54072.9465640769 604064.735415468 615721.44989139 74343.526987669 54900.9049507903 3313039.72014843 78005.7024228326 295308.327966899 63676.2983035627 58796.3740692539 111040.69995194 276315.190800985 603684.603624334 594510.870474754 44193.5692232616 588820.573919417 2397021.24324243 186055.190990324 2722545.68878272 289737.07675848 1003924.64001623 319129.823751631 583133.052011143 618710.59693705 199626.08289374 338089.80015136 40530.8419259756 49086.383050298 63626.4714247423 142043.017669402 477576.528098201 62780.1714768989 343470.386221029 609141.113180703 281025.142746285 165143.351304281 264558.705182133 76790.322151512 50977.2033347196 66129.3540782233 71328.5329819919 1677543.79896444 417985.371907298 536263.36197193 536713.320510189 1073521.50377686 900082.458280362 53757.8556868509 1364388.43324344 330862.114882538 275352.848483935 186122.06317007 77299.5915676116 462484.165142596 621038.332193488 95439.3998214696 526900.884988941 1032105.1623906 97395.8423912271 483173.183920127 546052.233009386 593999.553075938 nan nan nan nan 24317.9870501043 22286.214378471 53349.9703994652 53226.6756468649 667693.889722988 729943.340726302 tauro-beta-muricholate 14881942.0924271 nan nan nan nan 1728170.55624423 1852130.38798371 3747763.37392735 4052681.9687087 16484255.0108724 19649626.1088564 3175662.52139661 2891348.89908148 22644688.9346938 15319239.948805 5294754.84528586 10971851.489793 198857605.683702 2827041.6218893 49123134.8422661 15414512.1975413 29030427.9571213 17372478.7240676 217965328.105166 28394990.4581757 5530685.14671648 20416636.8915321 12051331.9277241 27956921.7628399 8895367.19919053 15806277.7309377 15601251.2608866 5696751.09793573 14293237.7173144 6265049.21781602 4859326.85957154 4461417.16379062 122191579.292643 7928579.49614845 9566477.19612644 7123078.73906007 15657819.2871771 6738402.42608469 32845222.6828457 175252679.445411 6359490.15859256 5328687.70069236 4222690.44593679 3742921.77487941 16325346.6767862 27826999.4547756 15684684.9451042 16336426.1119745 55552159.8071727 10896019.1357936 1185588.16235097 609266945.112459 7852419.36018702 11648703.192584 9317937.84772005 26717174.5034347 15955541.109641 15528041.8790817 12607367.8175051 25271324.9861998 40451523.2374132 15612190.3904281 5062194.10899355 17169181.5727693 16194670.1649242 nan nan nan nan 2003702.16782364 2238263.4724599 4607343.82798371 4631385.33008291 15601654.0445174 14711547.76128 taurohyocoholate 23969110.8539693 nan nan nan nan 1936506.23541627 1985761.74010265 4549451.45926272 4673320.88057445 23467335.7535881 24020844.2292095 3450345.99039022 2805324.97233586 35779073.943977 15098019.5796351 5506451.87489395 10901630.3157511 11366815.4852657 2825032.60360944 49312056.1540674 24606554.4847229 26893006.3739634 18024475.3662978 14253197.6896741 36545947.3886061 5977406.17519107 24307256.6770547 11890807.998929 29166776.9202101 9275376.54688209 22874438.6966738 23645183.4135991 4923481.22720192 12355067.0342613 7263491.93425835 4322132.38686041 4493988.46450524 6168479.03108237 7562157.34232575 9362163.80568646 7305788.98495684 23245410.3101249 7049458.33701533 34182710.975391 9020774.40050688 5720674.15789877 5168364.15513015 4231435.25863612 3357994.32415684 19987454.7272092 25225001.8345836 23236301.2841059 23426867.5708042 40360459.4101282 11232591.828418 1130858.16221959 27968619.8470584 7134125.82450755 10572693.3540388 8146990.13533329 22640090.0768734 18341987.5113142 22695565.2227702 15963954.1914373 23802280.3772706 33899461.1783945 15399596.1467739 5249931.92443054 23951288.8913406 24155132.3007541 nan nan nan nan 1855541.70739951 2028487.61744528 4033121.53903846 4494052.72332988 10098000.5957993 10923891.3054176 taurocholate 52275.01158187 6132.621099 3318.354514 3337.749165 2475.683836 4975.51839270872 5728.80195027066 14683.0698174971 18479.6614441833 36146.1476603361 32661.545438595 7313.10972692231 10320.3871307955 35446.4609576143 35273.156392301 7915.12284553885 30120.1948360183 74639.1429861443 56422.946020811 40969.6949836826 63121.6569832705 84181.3452989817 17829.5629118508 8272.12775893496 76586.6388487614 15797.0055201554 74272.3465842114 70114.665265997 10950.8820424233 182090.869983282 66882.1007771155 70646.9329284801 49013.2785881166 116983.228660938 19983.6131919968 29954.8139169317 8409.63842804014 41176.4462937924 19964.8975666339 9718.72884428433 6144.24578398478 56559.923632735 7130.41290921101 92592.5719002159 111603.758672918 13080.3441847562 29955.8651189398 8375.68510221792 44100.7181097845 91551.2510119786 98441.2631037864 61742.6094725345 62084.8114344395 453725.213035991 133452.611433837 21284.9577569542 36951.5853473875 12106.0077653829 553794.448133862 59216.3499663473 61309.3695816987 599193.573027385 69240.7942733041 54834.6293982944 404856.160267575 243047.093981703 80391.9387103378 24821.6810354608 176231.54994728 66679.2311777862 3996.30255 2964.611736 2287.363778 2047.592836 9954.83322178045 8457.99152470736 20512.5206153629 21432.0657949338 87409.3892875587 97989.2016473893 tauro-alpha-muricholate + tauro-beta-muricholiate 28980276.7784211 46207.67708 15758.54261 nan nan 2599495.06292741 2666464.84032902 7638035.62926997 7774766.64427595 30351190.332293 30305621.2323299 8072105.3674092 5269331.7211219 47406578.402051 21514445.9239516 7072611.2184299 16026789.2341848 16550639.7465833 6908046.04252681 72098343.0341914 30715195.5602781 49183475.7573705 27214814.8777054 24190037.6978137 61351736.6707882 8821663.4232988 55674118.9545816 29544262.3551002 39800165.20847 22671592.787172 30532179.2263998 30340231.5965594 16202372.2461349 28638709.0997095 10554201.0135541 7671359.01215309 8436621.0510671 17648487.4752368 18743508.7166303 14206634.4796766 11667971.0724409 30562707.5336435 11138934.4339597 50291018.9361505 22757816.5466761 9593393.14404692 9259885.29719395 7533788.12847069 6124650.59990585 44027203.8486743 51763409.4597867 30548741.8275195 30911727.0692346 92715185.1470656 26159312.0369622 3193247.34504834 48593616.0230325 11502903.9025884 27563592.8431445 19862735.9913801 33858814.3419342 39426168.2129998 29843407.7631427 19181762.3569847 52127223.0153762 72986957.3389825 25893052.2113877 10629894.1823055 30878739.9113525 30818884.0390035 nan nan 13154.92218 8274.182581 2832958.42110403 2917568.39413092 7942859.12961933 7968287.27897985 18961894.9477737 18963810.9245743 tauro-alpha-muricholate 14593824.2390595 nan nan nan nan 865804.989061359 883146.490959413 3420015.28147776 3517961.41625161 14430378.9430601 13918784.7532258 3644748.9066523 1807741.31940589 27129261.797794 2721313.04055792 1763575.01072609 3245511.3449842 2938869.28824529 3436983.01698373 14111083.0476947 14412062.4300704 17374940.720248 4686980.86591239 9883935.55736888 37384201.0410759 2483455.50426341 39834929.5251961 13307438.2762905 8752132.14987247 10673730.3941851 16093042.3625894 16066441.8938937 8640821.33856655 12246931.2802076 2191461.71368165 1838632.28560545 3060876.85333682 8370426.84521486 9642166.16293985 3429778.6346199 3434029.37012455 15127390.7760322 3299786.82041848 9647630.05659301 10883137.3339654 2716089.90905157 2670771.09032538 2477808.79482115 2014579.25025908 31476072.9253833 22729104.4481843 15263528.1124762 15096977.5724395 32891295.7463032 13935195.4893944 1580666.84468567 26614065.8654402 3045730.88513757 11686143.7928231 7409412.24157716 6524554.01835652 19076933.94509 16555725.093307 4192143.06894226 21904425.3581886 31683808.7102144 4256063.11166628 4590260.01221915 14565305.7673249 14533282.2541617 nan nan nan nan 916218.768526903 1012054.07839548 3267982.36470835 3502232.82645996 8828468.81344194 9723370.36853744 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name formula mz neutral_mass refmet_name rt lactate C3 H6 O3 89.024424 90.0317 Lactic acid 1.1 2-hydroxybutyrate C4 H8 O3 103.040124 104.0474 2-Hydroxybutyric acid 1.87 3-hydroxybutyrate C4 H8 O3 103.040224 104.0475 3-Hydroxybutyric acid 2.14 serine C3 H7 N O3 104.035524 105.0428 Serine 0.61 maleate C4 H4 O4 115.004224 116.0115 Maleic acid 0.78 succinate C4 H6 O4 117.018924 118.0262 Succinic acid 1.51 threonine C4 H9 N O3 118.050324 119.0576 Threonine 0.62 taurine C2 H7 N O3 S 124.007324 125.0146 Taurine 0.63 ketoleucine C6 H10 O3 129.055624 130.0629 Ketoleucine 4.49 aspartate C4 H7 N O4 132.030524 133.0378 Aspartic acid 0.74 malate C4 H6 O5 133.014624 134.0219 Malic acid 0.87 phenylacetate C8 H8 O2 135.044824 136.0521 Phenylacetic acid 4.05 glutamine C5 H10 N2 O3 145.061824 146.0691 Glutamine 0.63 N-methylaspartate C5 H9 N O4 146.046024 147.0533 N-Methyl-D-aspartic acid 0.94 glutamate C5 H9 N O4 146.046224 147.0535 Glutamic acid 0.64 methyl-3-hydroxybenzoate C8 H8 O3 151.039224 152.0465 Methyl 3-hydroxybenzoate 4.92 histidine C6 H9 N3 O2 154.062024 155.0693 Histidine 0.61 FA(8:0-OH) C8 H16 O3 159.101024 160.1083 Hydroxyoctanoic acid 7.19 S-allylcysteine C6 H11 N O2 S 160.043724 161.051 S-Allylcysteine 2.4 phenylalanine C9 H11 N O2 164.065124 165.0724 Phenylalanine 2.92 urate C5 H4 N4 O3 167.021124 168.0284 Uric acid 1.26 FA(10:0) C10 H20 O2 171.138224 172.1455 Capric acid 9.83 cis-aconitate C6 H6 O6 173.008224 174.0155 cis-Aconitic acid 1.25 FA(8:0-COOH) C8 H14 O4 173.080624 174.0879 Suberic acid 5.84 tyrosine C9 H11 N O3 180.057824 181.0651 Tyrosine 1.67 hydroxyphenyllactic acid C9 H10 O4 181.050424 182.0577 Hydroxyphenyllactic acid 3.93 FA(9:0-COOH) C9 H16 O4 187.095824 188.1031 Azelaic acid 6.7 FA(10:0-OH) C10 H20 O3 187.133424 188.1407 Hydroxydecanoic acid 9.12 hydroxyindole acetate C10 H9 N O3 190.050624 191.0579 5-Hydroxyindoleacetic acid 4.99 citrate C6 H8 O7 191.019924 192.0272 Citric acid 1.05 FA(12:1) C12 H22 O2 197.153024 198.1603 Dodecenoic acid 10.35 FA(12:0) C12 H24 O2 199.170324 200.1776 Lauric acid 10.74 FA(10:0-COOH) C10 H18 O4 201.111624 202.1189 Sebacic acid 7.48 tryptophan C11 H12 N2 O2 203.082224 204.0895 Tryptophan 3.6 indole lactate C11 H11 N O3 204.060624 205.0679 Indolelactic acid 5.49 FA(11:0-COOH) C11 H20 O4 215.127424 216.1347 Undecanedioic acid 8.16 FA(12:0-OH) C12 H24 O3 215.164624 216.1719 Hydroxydodecanoic acid 9.82 FA(14:2) C14 H24 O2 223.170424 224.1777 Tetradecadienoic acid 10.68 FA(14:1) C14 H26 O2 225.186524 226.1938 Myristoleic acid 10.99 deoxycytidine C9 H13 N3 O4 226.086424 227.0937 Deoxycytidine 1.19 FA(14:0) C14 H28 O2 227.202424 228.2097 Myristic acid 11.25 FA(15:0) C15 H30 O2 241.217524 242.2248 Pentadecylic acid 11.44 uridine C9 H12 N2 O6 243.061524 244.0688 Uridine 1.83 FA(14:0-OH) C14 H28 O3 243.196324 244.2036 Hydroxytetradecanoic acid 10.56 FA(16:1) C16 H30 O2 253.218224 254.2255 Palmitoleic acid 11.36 FA(16:0) C16 H32 O2 255.233324 256.2406 Palmitic acid 11.64 gamma-glutamylisoleucine C11 H20 N2 O5 259.129324 260.1366 gamma-Glutamylisoleucine 4.01 gamma-glutamylleucine C11 H20 N2 O5 259.129524 260.1368 gamma-Glutamylleucine 4.16 FA(17:0) C17 H34 O2 269.248524 270.2558 Margaric acid 11.82 FA(16:0-OH) C16 H32 O3 271.228524 272.2358 Hydroxyhexadecanoic acid 11.24 FA(18:4) C18 H28 O2 275.202124 276.2094 Octadecatetraenoic acid 11.09 FA(18:3) C18 H30 O2 277.218224 278.2255 Octadecatrienoic acid 11.3 FA(18:2) C18 H32 O2 279.233724 280.241 Octadecadienoic acid 11.5 FA(18:1) C18 H34 O2 281.249124 282.2564 Oleic acid 11.73 xanthosine C10 H12 N4 O6 283.068324 284.0756 Xanthosine 2.82 FA(18:0) C18 H36 O2 283.264624 284.2719 Stearic acid 12.02 FA(16:0-COOH) C16 H30 O4 285.205124 286.2124 Heptadecanedioic acid 10.34 edetate C10 H16 N2 O8 291.084524 292.0918 Edetic acid 0.73 FA(19:1) C19 H36 O2 295.264324 296.2716 Nonadecenoic acid 11.91 retinoate C20 H28 O2 299.201924 300.2092 Retinoic acid 11.11 FA(20:5(5Z,8Z,11Z,14Z,17Z))) C20 H30 O2 301.218424 302.2257 EPA 11.28 FA(20:4) C20 H32 O2 303.233624 304.2409 Eicosatetraenoic acid 11.48 FA(20:3) C20 H34 O2 305.248224 306.2555 Eicosatrienoic acid 11.68 FA(20:2) C20 H36 O2 307.264324 308.2716 Eicosadienoic acid 11.84 FA(20:1) C20 H38 O2 309.280524 310.2878 Eicosenoic acid 12.09 FA(20:0) C20 H40 O2 311.295724 312.303 Arachidic acid 12.45 FA(22:6(4Z,7Z,10Z,16Z,19Z)) C22 H32 O2 327.233824 328.2411 DHA 11.46 FA(22:5) C22 H34 O2 329.248124 330.2554 Docosapentaenoic acid 11.64 FA(22:4) C22 H36 O2 331.264124 332.2714 Docosatetraenoic acid 11.77 FA(22:3) C22 H38 O2 333.279324 334.2866 Docosatrienoic acid 11.98 FA(22:0) C22 H44 O2 339.326824 340.3341 Behenic acid 12.99 AMP C10 H14 N5 O7 P 346.055024 347.0623 AMP 1.14 FA(23:0) C23 H46 O2 353.342124 354.3494 Tricosanoic acid 12.93 FA(24:1) C24 H46 O2 365.343324 366.3506 Tetracosenoic acid 13.07 FA(24:0) C24 H48 O2 367.358324 368.3656 Lignoceric acid 13.69 lithocholate C24 H40 O3 375.289324 376.2966 Lithocholic acid 11.1 sphingosine-1P (C18) C18 H38 N O5 P 378.242024 379.2493 Sphingosine 1-phosphate 10.67 hyodeoxycholate C24 H40 O4 391.282424 392.2897 Hyodeoxycholic acid 9.98 ursodeoxycholate C24 H40 O4 391.284024 392.2913 Ursodeoxycholic acid 9.76 chenodeoxycholate C24 H40 O4 391.284824 392.2921 Chenodeoxycholic acid 10.61 deoxycholate C24 H40 O4 391.286024 392.2933 Deoxycholic acid 10.67 cholate C24 H40 O5 407.277124 408.2844 Cholic acid 10.09 omega-muricholate C24 H40 O5 407.278924 408.2862 omega-Muricholic acid 9.82 beta-muricholate C24 H40 O5 407.280324 408.2876 beta-Muricholic acid 9.44 alpha-muricholate C24 H40 O5 407.281024 408.2883 alpha-Muricholic acid 9.37 alpha-tocopherol C29 H50 O2 429.373224 430.3805 alpha-Tocopherol 13.38 glycochenodeoxycholate C26 H43 N O5 448.302324 449.3096 Glycochenodeoxycholic acid 10.06 glycodeoxycholate C26 H43 N O5 448.303024 449.3103 Glycodeoxycholic acid 10.2 glycoursodeoxycholate C26 H43 N O5 448.306924 449.3142 Glycoursodeoxycholic acid 9.26 glycohyodeoxycholate C26 H43 N O5 448.306924 449.3142 Glycohyodeoxycholic acid 9.26 glycocholate C26 H43 N O6 464.302724 465.31 Glycocholic acid 9.56 glycohyocholate C26 H43 N O6 464.302724 465.31 Glycohyocholic acid 9.56 taurodeoxycholate C26 H45 N O6 S 498.285624 499.2929 Taurodeoxycholic acid 10.16 taurochenodeoxycholate C26 H45 N O6 S 498.288224 499.2955 Taurochenodeoxycholic acid 9.91 tauroursodeoxycholate C26 H45 N O6 S 498.288924 499.2962 Tauroursodeoxycholic acid 9.03 taurohyodeoxycholate C26 H45 N O6 S 498.289024 499.2963 Taurohyodeoxycholic acid 9.03 tauro-beta-muricholate C26 H45 N O7 S 514.284024 515.2913 Tauro-beta-muricholic acid 8.9 taurohyocoholate C26 H45 N O7 S 514.284024 515.2913 Taurohyocholic acid 8.9 taurocholate C26 H45 N O7 S 514.284424 515.2917 Taurocholic acid 9.64 tauro-alpha-muricholate + tauro-beta-muricholiate C26 H45 N O7 S 514.284524 515.2918 Tauromuricholic acid 8.89 tauro-alpha-muricholate C26 H45 N O7 S 514.285424 515.2927 Tauro-alpha-muricholic acid 8.8 METABOLITES_END #END