#METABOLOMICS WORKBENCH efahy_20230425_000109 DATATRACK_ID:4007 STUDY_ID:ST002693 ANALYSIS_ID:AN004366 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 White ST:STUDY_TITLE Adipose Powder - Untargeted Reversed-Phase Negative ST:STUDY_SUMMARY The goal of the endurance exercise training study in young adult rats (internal ST:STUDY_SUMMARY code: PASS1B-06) was to perform exercise training studies in adult (6 month) ST:STUDY_SUMMARY F344 rats, and from these rats collect as many tissues as feasible in order to ST:STUDY_SUMMARY provide high quality samples for detailed analysis by chemical analysis sites. ST:STUDY_SUMMARY Tissues were collected from 10-12 rats sedentary control rats concurrent with ST:STUDY_SUMMARY the collection of the 8-week training groups. The 8-week training group and ST:STUDY_SUMMARY controls were from the same cohort and same age at euthanasia (either 8). For ST:STUDY_SUMMARY the older age group, an additional set of controls (n=5-6) were collected with ST:STUDY_SUMMARY the 1-2 week training group. Rats were either sedentary or underwent an exercise ST:STUDY_SUMMARY training program. Rats were exercised on the rodent treadmill 5 days per week ST:STUDY_SUMMARY using a progressive training protocol designed to exercise the rats at ST:STUDY_SUMMARY approximately 70% of VO2max as outlined in the Table on the next page. Training ST:STUDY_SUMMARY was performed no earlier than 10:00 am and no later than 5:00 pm over 5 ST:STUDY_SUMMARY consecutive days per week. Training was initiated with the treadmill set at 70% ST:STUDY_SUMMARY of VO2 max (see tables) and 5 degrees grade for 20 minutes. The duration of ST:STUDY_SUMMARY exercise was increased by one minute each day until day 31 of training (start of ST:STUDY_SUMMARY week 7), when a duration of 50 min was reached. Speed and grade of each training ST:STUDY_SUMMARY session increased in larger increments due to treadmill parameters. The highest ST:STUDY_SUMMARY intensity and duration of training began on day 31. This intensity was ST:STUDY_SUMMARY maintained for the final 10 days of the protocol to ensure steady state had been ST:STUDY_SUMMARY achieved. If any rats were unable to perform at least 4 days of training per ST:STUDY_SUMMARY week they were removed from the study and euthanized. It is important to note ST:STUDY_SUMMARY that the starting treadmill speed varied depending on the sex and age of the ST:STUDY_SUMMARY rat. The initial and maximum speeds were based on VO2max measurements obtained ST:STUDY_SUMMARY during the pre-training testing of the compliant rats. Rats assigned to the ST:STUDY_SUMMARY control group followed a schedule similar to the training group. They were ST:STUDY_SUMMARY placed in one lane on the treadmill for 15 minutes/day, 5 days per week. The ST:STUDY_SUMMARY treadmill was set at 0 m/min at an incline that corresponded to the incline ST:STUDY_SUMMARY being used by the training group. ST:INSTITUTE University of Michigan ST:DEPARTMENT Biomedical Research Core Facilities ST:LABORATORY Metabolomics core ST:LAST_NAME Burant ST:FIRST_NAME Charles ST:ADDRESS 6120 Brehm Tower,1000 Wall St., Ann Arbor, MI, 48105-5714 ST:EMAIL burantc@med.umich.edu ST:PHONE (734) 232-0842 ST:SUBMIT_DATE 2019-09-19 ST:NUM_GROUPS 65 ST:TOTAL_SUBJECTS 50 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Rattus norvegicus SU:TAXONOMY_ID 10116 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - CS00000MP-01 Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- raw_file=20191106-EX00979-A003-IN0028-CS00000MP-01-N.zip SUBJECT_SAMPLE_FACTORS - CS00000MP-02 Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- raw_file=20191106-EX00979-A003-IN0028-CS00000MP-02-N.zip SUBJECT_SAMPLE_FACTORS - CS00000MP-03 Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- 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DC8B35E8-4AA8-4829-8569-F223D069620C 90578017008 Group:Training | Timepoint:2 weeks of training | Sex:Female raw_file=20191106-EX00979-A003-IN0028-S00042376-90578017008-N.zip SUBJECT_SAMPLE_FACTORS 8904857C-2073-4BBA-AC7C-1EC239E5BFF7 90581017008 Group:Training | Timepoint:2 weeks of training | Sex:Female raw_file=20191106-EX00979-A003-IN0028-S00042377-90581017008-N.zip SUBJECT_SAMPLE_FACTORS 1F9BD644-303F-43E7-94BE-FF6654306F5E 90585017008 Group:Training | Timepoint:2 weeks of training | Sex:Female raw_file=20191106-EX00979-A003-IN0028-S00042378-90585017008-N.zip SUBJECT_SAMPLE_FACTORS 0409BED3-F9FE-4C06-9920-74F5E5CA04A3 90587017008 Group:Training | Timepoint:2 weeks of training | Sex:Female raw_file=20191106-EX00979-A003-IN0028-S00042379-90587017008-N.zip #COLLECTION CO:SAMPLE_TYPE White adipose #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 ST002693_AN004366_results.txt UNITS:peak area Has m/z:Yes Has RT:Yes RT units:Minutes #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples CS00000MP-01 CS00000SB-02 CS00000SB-03 CS00000PB-01 CS00000PB-02 CSMR80012-01 CSMR80012-02 CSMR80013-01 CSMR80013-02 CS0UMRA01-01 CS0UMRA01-02 CS00000MP-02 CS000QCMP-01 90280017008 90559017008 90585017008 90232017008 90245017008 90423017008 90227017008 90439017008 90567017008 CS00000MP-03 90254017008 90292017008 90289017008 90441017008 90223017008 90416017008 90237017008 90229017008 90222017008 CS00000MP-04 CS000QCMP-02 90430017008 90420017008 90571017008 90265017008 90258017008 90259017008 90412017008 90239017008 90217017008 CS00000MP-05 90444017008 90225017008 90587017008 90581017008 90422017008 90281017008 90267017008 90450017008 90252017008 CS00000MP-06 CS000QCMP-03 90406017008 90449017008 90266017008 90578017008 90251017008 90576017008 90560017008 90248017008 90564017008 CS00000MP-07 90421017008 90426017008 90218017008 90283017008 90410017008 CS000QCMP-04 CS00000MP-08 CS00000PB-03 CS00000PB-04 CS00000SB-04 CS00000SB-05 CSMR80012-03 CSMR80012-04 CSMR80013-03 CSMR80013-04 CS0UMRA01-03 CS0UMRA01-04 CS00000MP-09 lactate 416766.962297871 nan nan 6653 6805 800330.97036376 818474.831500236 524090.661766132 548903.929461151 761471.696146894 789037.406339659 411459.097188423 407632.790711213 310409.075412372 467243.872933041 566935.788381514 277901.070069092 427588.712447962 455673.441982554 460486.932413928 488849.225401792 295411.936441518 408459.477616507 358860.385355521 179216.426524765 194587.556785111 260806.275571361 275413.0716838 341662.412165603 215176.796079493 408513.790547777 374635.220598137 399157.264351796 392860.920911803 228441.064758274 306769.869729972 387870.282613662 311838.920728164 411697.114370923 349948.598975812 328653.899537089 244663.948036438 313025.041146846 399923.903065788 204796.273831875 298099.428846326 373116.376759867 371390.950368407 440385.635970212 327074.604376296 428949.012635859 234875.237724095 287058.039069363 400661.898880807 391440.608388131 444357.634890596 387370.491437754 384180.441735034 331540.360749776 384502.551049598 423881.286869835 539336.281471304 300200.111787551 429692.786724582 385050.108124836 235323.471720721 299436.946411679 298662.364266891 251808.607001061 250617.328956108 393668.193252579 394607.020815373 5809 6534 nan nan 812186.2452456 778943.249575393 516464.339606625 562305.082445291 727766.4517231 718456.340380012 394400.102223736 2-hydroxybutyrate 66033.7047203455 nan nan nan nan 8867.33137650313 8493.74422838407 99764.6769829831 102041.480634693 34821.8892673192 32318.2779297375 64762.1406701543 66698.1629645186 28421.1621783203 80262.0971724933 127144.622799151 52775.3400052905 97044.0391299916 32270.0412223421 6946.16057173175 93356.6558278814 81903.9562703355 66115.6984053931 5279.93180232196 43025.6314989598 34081.9255992001 50193.3538080738 48877.7301700697 61548.7885658791 36060.2680167046 68743.1858197449 57533.2169482676 68733.3897119056 63697.8454349832 33525.0067630927 53042.3957053567 101835.710156812 22238.0905656092 32950.9761809124 38711.1009447191 26029.923667618 28088.3663733408 89415.8487674598 67990.7962641166 50011.5247756331 49910.7074035976 111721.797225415 117247.385314312 61995.1231944933 29626.4949532446 70962.3987225392 50243.6459371764 75957.51508046 67657.8322409376 65819.082480017 93219.5013335579 36700.9798631206 72304.6561423051 91464.3987174897 81561.706371765 83520.3421289319 65991.417434376 73001.9944001547 112492.987408157 63036.2863356377 62916.6842150411 50078.5051641187 78052.1250826822 73378.4529007214 85251.3554149513 59338.3394795968 64752.0442679734 nan nan nan nan 90367.1196361994 84448.7325615414 6246.62929149375 91757.2540196202 34602.4890495705 34241.0421269473 62664.4340796704 3-hydroxybutyrate 22581.5415498554 nan nan nan nan 23750.9251969293 24075.6546574645 12238.9979554968 12365.9780406731 15300.2721437829 14589.2905900409 22991.8792986056 21864.2621313709 11072.1116483102 38116.3755530668 48139.7856069437 11475.3408016673 51632.1672173693 14418.8935778289 15404.2759975432 17401.9913323822 26670.7793486092 22749.2220227036 44381.8817272883 8939.73155745391 8763.28256119607 10848.6942749274 18928.6150904179 21986.0314062225 6182.67432792343 16548.085760044 16870.3239205172 22988.7997306397 22641.4941358118 8142.95558607166 19048.6124105261 29932.2944427521 6798.74241908214 19524.1849254287 14355.8041781409 9579.91742675267 4992.18527093205 12445.0230564348 21412.9999105124 13789.0953432716 18277.6661277094 47957.2071015249 45469.2075145488 12465.8158817669 15586.5946958425 21787.2938576853 14679.0189683849 25631.3073660335 21518.9048152277 22002.6050755847 33208.8871147093 11653.6898786811 27722.6414134532 38849.4863165501 33748.4688500337 51228.1784018018 16321.4330953649 27671.4266317142 40226.3105071885 22814.6982989485 9779.47274632861 8873.56920105447 13292.4935574532 18725.2020994556 27035.4664509204 23231.7161301548 20405.1935435731 nan nan nan nan 24768.2353478268 23796.2491324309 13299.6667064698 13216.0132262283 13173.1209684352 13861.3018609799 22821.0716730921 serine 20383.0588209968 916 834 998 1952 27479.7886930409 25043.6807328237 46140.6012200187 48369.5964750952 24064.0439356914 24351.0257116618 20436.5708765546 20778.1402915139 54092.9718943938 20281.3401667296 17648.5082243948 25673.5790439815 13699.6610236755 23541.8469104738 18908.0880014654 25432.549696982 17410.8354827758 20905.3091524004 12677.8553517672 21823.6075379646 23806.0045417384 46771.620982749 16232.0192921413 24354.3756733842 35807.4838344787 25124.9744971184 18380.2441686688 20713.1395419859 20314.4640366781 39084.8240532336 15952.8687417517 21995.360051482 11531.999093349 25222.7370824281 14965.8356029329 17423.7290604697 20777.2479495499 26294.4666378168 19322.6165302371 68324.47048226 25098.5160751222 15061.0868119855 16775.3305391681 36101.6374718819 27007.7543781099 22492.8973943254 24921.7141019865 25750.1774994439 21688.2126596464 20374.9446750249 14779.05332508 18250.1201298099 17390.4523936766 22739.7989868507 20451.5170412511 15966.3376845827 21229.5537496884 28497.6545929044 22959.2881255142 19075.3323623211 30124.3934118081 32359.3735951555 18843.2046926009 19701.2223030977 12508.3588462626 20544.698659774 22002.1845534805 765 235 nan nan 28037.3819592527 27477.9119915228 48238.2952062444 51908.5478293342 25657.3407656424 24852.399595918 21802.141714919 maleate 84797.7963566299 nan nan nan nan 186331.189273625 174230.845642006 197067.364979168 187048.500591729 156429.28067313 152105.490696611 83412.429798768 84659.456368629 60783.4120345031 162162.262088396 130472.871139204 85241.754662113 63869.2774803841 155662.939229219 73351.600945065 56915.4152899589 124820.38644894 95238.4538688873 148747.098372903 52761.2116896747 98316.6481877226 87066.8445118397 64745.761395336 65985.9683817364 62768.0305688335 88329.7052637341 74396.3605533364 75411.2739811055 75527.2131669618 61417.904537124 123738.701685641 75402.9831071996 89159.3935084829 88459.6027930908 77024.8328863875 89237.8850176729 44493.3952533985 127029.631769361 75361.6463433478 57917.4025714676 71722.0571387101 110580.726077444 190445.097842539 62329.9999174611 40437.536842612 164570.803184493 138995.387221927 160931.630087719 66565.9688455216 75509.3519232939 94234.7730184427 119489.586806732 117512.018813427 90012.0742666172 93950.7760802353 176188.006530175 189013.943474524 77938.2589943365 112903.300864101 80187.1390636264 73122.8095634669 81359.4166732035 56465.9731316683 32588.9620303843 77370.875452817 74528.7322636967 75028.053778654 nan nan nan nan 159166.633225392 154962.266959786 201516.867891931 167249.627891062 115726.478777036 109361.028372615 75576.3541776015 succinate 61345.8588037589 nan nan nan nan 148554.194254346 151652.682493049 102317.156788504 101308.289825387 96939.0869106672 101948.765570973 61941.6191685502 63836.6804773749 34073.477403912 14416.7989261833 21742.0227168289 88389.3650386336 26787.3821718677 103835.354135207 219971.040853848 43175.9222937918 17780.9218919641 63659.0028960769 30612.1221100712 55625.058477713 34558.6415541228 126230.183591966 121654.832884651 16664.7009992267 63909.1794272806 98130.332549265 152715.113149409 67108.0927396976 62920.0178939938 11617.2412594079 19036.4846383264 19063.3001371695 11911.1593405238 21508.6285624538 14612.0744548753 14942.6149514391 32519.1344739867 99861.5675848905 61296.4507529601 54702.1670859743 225674.528353425 16519.9898162999 23729.8041969768 93843.4551103885 132417.7056914 26213.0933168708 114631.470612175 15029.8101836306 61885.7266631383 66154.0133390191 18682.8628182299 70896.7455365851 20796.636348151 18059.2077812925 23606.6838182051 23926.5066937332 28323.8185552207 12126.9464427654 18798.5945621021 64075.4028673584 108636.689742574 19226.0321768179 63126.8133345828 76618.4598328325 16180.9958649012 65403.7281895069 64312.2402484905 nan nan nan nan 163750.441174639 152930.927277893 101633.526886506 98628.6836562761 97924.0003082299 100773.986191358 62698.2810184931 threonine 6770.91472868217 nan nan nan nan 13601.3152360155 14291.6451543772 13353.9905149216 12685.0281203212 12318.5057817869 11019.6662744506 7066.7523922734 7882.48510877193 3469.29467351898 4084.40921904762 7195.43864216973 6003.38717018026 5748.18648111805 6054.40619196565 9955.50677457287 7347.35438832772 4236.77484144688 8194.91288011424 7141.02756756757 5264.29066529844 2492.54730317118 7432.4816272492 10557.3469832542 6379.49356956275 3942.43277309401 4502.84317678265 12372.9778753879 7471.03936116815 8121.67840713523 4259.3702605937 4488.39551700806 6464.50214689266 3602.4989869754 3917.86582401749 4928.96693229443 4067.08365491947 3571.77619688081 6635.29758198727 8046.0103358396 4439.99551605226 9485.44448735632 5008.86162429931 3330.37428458721 5794.93219245841 7109.08204512523 5889.68366013072 6289.43966470628 3099.37228814783 7519.63703703704 5224.48441799367 6974.01239519203 5021.99225232736 3840.59266842711 4871.67899660843 3350.05746254682 5231.07316133471 3774.40612424179 1882.45843522562 3823.33210752346 6586.75233646104 3563.43077184054 3796.15535901094 4194.40547261839 8358.20492480245 3485.56712858688 8379.5990960452 7238.08920697339 nan nan nan nan 10728.5393744038 12636.8334467757 14140.5510960299 14680.7781865438 13766.9358500768 14931.0845598354 7966.73298514301 taurine 4115132.34122702 107021 98621 90098 95261 5313217.04143864 5399382.39343008 5971032.02880106 5952627.53968271 3570533.12806742 3617800.25126907 4270961.10508655 4221876.11078887 6485406.39465817 3779344.22100297 4407795.12955931 5892225.23386244 4110185.57173725 5156787.32010428 5007101.01029253 4457054.87208214 3975041.45815557 4254463.59099799 3634170.41526522 3910545.57201446 4150670.00774315 6385231.54849087 4123100.85042627 4474343.55783083 5339545.72643805 5193356.76683179 4598164.1589824 4187147.58380217 4203325.13333309 4936399.65583846 4160048.60209185 3609221.34894585 2832030.85294806 5119797.93568941 2957971.76769601 3609381.84697909 4533126.0338761 4746588.34580328 4165099.14011993 6771394.27205191 5886111.71675734 3433019.08069972 4347200.75086635 5875932.84051714 4831497.97928718 5075566.3428931 5551918.12505261 4998401.40744424 4209187.05045695 4143443.98616565 3863530.47983279 4567693.67107943 4315027.39964734 4385290.27661056 4446446.9358635 3974903.90684576 4795019.30729221 4389724.55437543 4764487.54101631 4171504.06251385 5844240.95416022 4077110.92123414 3898532.05464629 3948575.56840213 3375606.59246227 4163760.1216547 4195404.34806962 7603 6860 7152 7650 5628626.97884723 5458785.24819637 5949307.95019634 6054354.52598724 3544263.60086368 3545501.61556381 4143310.06463171 3-methyl-2-oxovalerate 12919.8132356843 nan nan nan nan 32790.0434994416 35483.0527861194 11680.2077726371 11424.5887312894 2856.34078400876 3008.786101778 12674.1450785804 12559.9454717907 6695.68591132881 9335.52605157363 14865.7977353532 13601.7917094049 18942.7321403301 14801.7681530594 30382.3552168424 16538.7529054584 6938.33407111789 12677.0090007152 12507.7706687568 6883.9786324963 5568.71818282338 11186.6750880798 24129.8429628865 10955.6856284057 9368.93532251352 22814.1702464172 26332.2307838055 12623.5843771044 11087.6900001157 4108.27161334715 6204.46845259243 10790.4371925532 3726.39717547643 10300.2846536641 10260.2839602562 5898.787019097 8372.34853437768 11874.9124179428 13502.1341392075 9023.8894645428 31729.4385940246 14085.071128892 12983.3857351829 16297.1647138271 21144.711944566 10310.8378570249 10908.9508018227 9761.78709626058 12722.2108859839 12689.8198265186 16797.1134478523 15701.0656685086 5894.76371498057 10301.6660810784 14867.1263351785 11696.99539233 5334.66022477611 6867.95494011822 13041.248825213 11817.9995059876 11060.6309706999 7869.36835016835 10270.4928743071 16673.2353889437 6461.16537056196 11273.7232222128 13425.0328980276 nan nan nan nan 34598.0003920669 35570.3375108589 11541.8496659637 11993.4900205492 2445.53166924188 3065.35760495097 12924.5653838329 ketoleucine 21662.7289242459 nan nan nan nan 59460.3831032869 57163.9349938765 15656.5726874629 15048.6148683434 5073.51043620174 4655.95619279299 20635.9526356031 18009.3969852035 10920.5289080045 12626.7056322371 21388.6161957141 20514.2269628099 26495.6268252395 24333.4333293683 68386.7123121303 21766.8982468465 8330.53992083643 20529.8872969002 18973.5880886022 12126.2729250724 7013.24201334639 21090.1006223237 41971.3312822502 16618.7037708086 14941.1552798501 33419.9268954179 51664.4821718403 20357.9304320127 18522.5462701985 7291.36250397547 9417.0390013587 16837.1137607367 8445.33889686273 15964.0668445337 14198.3531592417 11438.8144987551 16314.2935858501 15377.3006396334 19280.6225241974 11797.7866186104 58644.948762202 18575.8395364551 16989.1145362588 21785.7949808921 33215.7317737532 18314.1074408361 16867.4971532988 11925.0948546412 19964.2132540315 20564.3250697642 20963.7502342849 26192.2553518524 13434.0390452125 14174.0920353982 20789.1466796781 15783.8456469649 9212.37600771603 11361.1132876792 17502.0326632522 18972.707872742 23008.459010325 10764.1340122478 22359.9277666342 26506.8236480578 9562.75115371431 19935.5157841894 18223.4202826579 nan nan nan nan 56978.4975763429 55877.6291301044 16198.3523856076 15922.1328487536 5926.03217937554 5752.54263039476 20539.7833351583 glutarate 12724.3310820875 nan nan nan nan 1739.69490647899 3019.69484772442 nan 2937.92266616524 21830.9454203852 19720.3344575854 17621.3573506977 17952.9567281144 nan 8507.25851020454 17181.0675012201 19683.6409288819 24013.5219196672 11735.7804587836 25032.1056079021 16567.7494367489 18138.5503921349 16552.8713644887 35580.968608072 17301.9099024841 1929.76280076297 9132.71139388999 28756.2086509275 7226.70527423656 6674.21648763245 18480.6011878256 40788.5524536891 17167.4588319156 20486.6717924825 1551.66805367905 14031.4734059973 12084.794004466 10973.0223552513 2589.02504549839 9464.12104219119 5033.36445905815 7868.63620698146 19701.5806720726 16502.9806788132 12629.4942239641 50832.0007274794 32891.5551119346 19153.0253786518 5829.62427593927 11940.6637480609 22017.1564235678 12819.3409544012 4211.96334960223 14561.9777215961 14978.7558678104 3391.00257640394 17956.8882132674 21118.1177470766 9538.85027051026 9018.06962784888 22908.3121256039 8210.33893088753 7990.78444960806 16265.596830374 15561.6708952323 9889.07273205882 8003.48642350602 35681.0884110971 39515.5438131538 24220.9338458017 16635.9688243262 15770.0428219768 nan nan nan nan 4321.40302998463 4278.28147477438 2476.6587525729 2382.46423261359 21978.7143647037 21470.3392449351 17133.2368244924 aspartate 59283.7896158297 nan nan nan nan 31821.3415487748 33711.1673100591 49410.4246764962 51800.1136048694 101122.845933702 105341.910779512 61105.3643358779 57732.1086683107 36215.6115338168 32998.7757004505 37538.8013422788 105220.569951791 74277.8329628581 99730.4906352785 120952.019130213 47864.115273819 54844.9299684011 58533.3034769624 77064.766107469 55381.8958266294 51167.8619969481 82523.2742043962 89310.9147080504 44038.5064764791 58326.8088826822 62349.2364340263 77560.4226850643 60507.653524786 58624.7942393049 26743.2781474822 56260.3684723732 35933.1046722795 23866.379434811 42348.37919147 37239.5403036251 35722.0718841989 48310.9825700878 64175.242579683 62130.0657600593 88447.7170630495 137798.738142903 41122.9795791827 72998.6441927287 63971.9158264352 86814.4107274989 80758.7835056586 135738.499641377 36907.6621532272 60519.7323628472 58590.4644835501 37027.0992648345 77586.7862898411 57371.7311303762 40730.0224934016 47517.6306905773 45931.9532622804 69790.1341878498 30287.6052288344 42094.7336793854 59489.0554850364 78016.4293035564 37994.3261975748 61011.3175382466 54410.7420692125 33340.759896675 55874.4259405332 60326.5106750831 nan nan nan nan 30663.1478370908 29478.6311996183 45573.6450225541 48577.4083604986 98724.4345123771 100057.355606463 58719.1191745631 malate 24601.4945320688 nan nan nan nan 29334.0411803572 25860.4289378625 13106.5798523015 11368.575030171 44111.3751546392 39156.0497289687 26411.0947994056 23002.4475724696 11585.4259639058 12172.814984127 33110.0218232721 49202.3692807822 35721.2441653286 53297.2023403864 65810.9868880127 13161.5183479237 22815.9303048594 28218.0046737443 56603.2173085586 16295.7979864318 11031.915322221 41920.4579021484 68931.296549196 19488.6535014196 18910.0581416009 48276.5480626203 65066.2114808626 27217.779566507 23291.9466666667 5532.03525946068 21256.7488909393 25790.8961988701 15194.7508441872 20417.3406389427 18060.8484977274 14570.0021984798 17064.8752191539 27803.4787371512 24847.2970526316 19477.266781291 116685.959711877 23919.3353356798 31561.2768441815 37649.1043874863 43876.7047484993 48223.0567320261 59602.0651064693 17437.8569962947 22710.3362962963 23592.6027258592 29303.1433245383 35777.7505071558 34493.182444309 23665.3153644334 28249.0503089888 25443.2668180255 42777.8206846545 12009.91 22265.7228354806 24246.3631277035 42645.8102023507 6075.50991155492 22319.112072606 42527.2472563514 17963.5637538971 25454.8302824859 24420.822965002 nan nan nan nan 20010.7607772255 23120.7106470621 16034.4542925008 16755.9201653967 42743.4055373272 44845.2999531815 27331.336396361 glutamine 212523.187051223 nan nan nan nan 346948.098549666 346823.222371672 237521.188412741 249128.759383815 162331.190136435 162631.714896279 194734.672303878 193307.748865598 148678.0137289 156539.814438082 180238.971493553 229044.38261708 170712.087931946 282952.827755294 380171.32345505 248116.650780458 139257.590718127 202804.379289482 166896.706090064 194033.729085373 150146.257639101 280435.59632829 333302.289947624 150598.05846137 208455.378427352 262217.494697179 307451.04916314 204939.954082222 194754.295102154 133412.617362781 128837.492421649 162083.570390835 128892.041989264 168208.057130699 141479.595441151 124369.535389034 195764.099850319 244390.138456366 202837.986189155 186919.421085162 385826.902692431 166123.159214507 114750.243422107 233950.706466797 264592.083900674 128895.777884995 223769.581198283 124749.504028397 193269.515840774 201067.798330667 174613.558106461 205662.540631202 147254.776123573 143657.508107437 143768.711660351 147797.428321186 149228.159875122 137602.802819977 165413.710227401 187342.235337827 243929.772538738 181428.622688169 226336.036735324 264628.623463014 128799.278200872 194713.627775004 202416.632712343 nan nan nan nan 334677.729420227 352859.201832736 256011.451731161 252364.9969535 169598.196544346 173742.318453671 189565.106251141 glutamate 239841.977085551 7922 6336 8209 8786 291905.211598448 295050.835442326 291223.554260951 307427.021009814 297409.000537386 296258.79146867 231500.557336427 232962.800733662 152525.861928233 182329.824161017 221224.628185528 258909.256721763 300833.639864552 255801.311277888 456887.610823048 186387.64543105 262687.754106416 219805.198834269 324454.262072567 200173.698682146 171669.86751953 273014.434616614 312997.293361785 185519.776922739 185046.056991168 217638.506364552 308522.412864268 226733.379608799 209643.619212937 111179.45208876 188810.540526268 195251.869392426 129779.120332841 165573.497537115 163321.299579099 149271.662198136 153043.699628926 275254.517854151 223967.395009398 209481.138618221 397274.522566811 241951.435451497 230322.951048182 180172.972348088 267420.280116968 253592.711625017 309214.916570648 170478.031738271 219765.237500618 225645.433436739 199083.318214924 224188.208495067 206276.40671565 207859.974370439 210715.022095431 212859.59499351 163212.611248144 133003.657181189 198861.600463508 213912.343163117 228444.920376291 136636.391196721 233227.326285972 209975.058496665 180107.134277459 210133.227216385 221521.014982543 1815 571 414 533 252178.709931733 263558.01304543 278145.593377084 274466.747318432 291309.68829643 289941.010194314 221681.996158068 histidine 29823.3408913832 nan nan nan nan 56959.3863361164 54873.9262571251 42888.2330298551 46671.9013240736 44232.8756664447 43841.4400593456 30050.1817922443 29819.6919975339 29295.4566870729 18138.8138515306 31632.3403151053 34798.0937327824 20171.9796262212 44530.406988755 67867.1698517491 28081.1838729812 13573.5729491202 27880.5639437366 17291.3420215124 23259.9190227481 17363.6139604163 55788.5996785612 44614.6057032008 19651.9876896385 33898.1711499026 38103.7880319262 45002.1287370789 30227.9187626916 28307.3049239124 14808.7516349841 17207.3794714674 26113.4068632382 16937.4590397052 42868.2852834158 16668.2151325565 15219.9012805281 29467.2404394176 35249.2311031575 29339.0059940418 36581.2140481699 79551.779668747 19658.2248649857 16235.4245440774 55976.6497804352 52869.8266248768 21818.8709660993 41039.6986365189 22616.5277425309 28457.5045932804 30069.2507371496 27353.326200631 30975.5130681527 24418.7118998562 19087.5930756094 29981.0946145365 15673.1662415136 40808.2909161516 18442.4660503751 28861.3208865557 30976.9740539229 40453.8371340727 21877.2886256618 29947.1937827334 32201.0781268747 14955.4290676265 28259.9990563292 29412.0683127112 nan nan nan nan 56105.3426128076 58822.3581100136 48028.4696676473 47740.9822842761 49088.2192082348 46300.6273430149 30026.428639854 FA(8:0-OH) 11847.9659850158 nan nan nan nan 21476.4816484686 19409.3123093068 10572.3877794638 9588.47049044962 3227.59296391753 3334.44824055916 11451.2969588905 10572.8463978408 4139.4914178718 1911.41848042328 3299.18299679207 16389.7593547204 2957.72400356824 26576.8182618829 36065.3004855779 13140.9320314254 1570.93040108472 10464.8907332216 3962.72931306306 9823.48905079528 3955.06181350871 19670.3201877595 31619.6471682079 2887.68555139126 8408.2533877255 17467.1428720029 34192.8445993475 10563.878275154 10181.1745392877 1140.71424729964 2545.6090447192 2558.16634576271 1396.75837916064 2392.033276693 2965.62947641816 2418.89336097379 7325.18225401822 13897.9984630445 10540.4815037594 7305.24773422701 48737.7290911877 2392.27512449485 3091.15437588053 15360.3857185071 24688.933118057 4339.82640522876 19585.1214493341 1951.9236379385 12144.9881481481 8437.10212213822 3718.10758135444 19611.0132444074 2766.59878393933 2327.40607410252 3320.41093632959 2840.38358903795 3924.21314369379 611.063966521106 2193.22927098245 10877.5576442404 18725.2095771235 4207.33630052306 14165.4207964438 18329.8654974934 2298.51811923395 11523.1299435028 11313.9508926465 nan nan nan nan 17416.3347251092 18420.3781089267 9527.80512611695 9955.72839978735 3298.44018924731 4312.40553309215 9813.21314745729 S-allylcysteine 38773.8769661937 nan nan nan nan 8100.04896880831 6517.9331499697 4663.64765961409 4283.48302868623 5823.65875251509 6589.36173640193 38473.8586283368 40109.2199370437 13771.9240378287 82716.9748195105 83342.5782885601 34811.5572791955 68305.7824131687 34736.5434312588 53561.7262032879 112692.62931499 36037.3520513445 40884.8637701037 49617.3403482115 18460.1585856139 17855.8594175571 24246.3618586412 31554.7934598208 45779.355743578 24300.862617941 53713.1605458038 53120.7070532115 38604.9250810057 41039.4857087949 12869.1294264897 50829.933809902 68131.5328129638 50225.0191277205 49523.8483330708 92588.47546212 28690.8219000216 26383.3085230616 28672.8487092519 39846.1843529978 23166.0032280126 41751.6151006727 70752.8517376482 69030.8111600587 30414.1115430647 35481.2320504489 36771.301460713 12494.6869203991 27375.1922807018 37118.9645018011 40607.9770182365 67454.5047773228 31431.9309160736 31217.7956284153 52707.1183067211 57414.3631601438 38768.3579820688 33192.3570092081 19497.7112425295 46047.5554857292 43734.0687223218 9511.8055244556 40484.406676254 22924.2871286016 10521.0332511171 47127.0010607425 37450.5463968683 41836.0441300398 nan nan nan nan 6643.03776573383 6481.89187495068 4096.74924008313 3842.23868312757 5017.94661895827 4376.22253647587 38083.538195504 phenylalanine 299028.874149075 nan nan nan nan 467998.368003966 470234.660639031 396698.140904951 415470.7427102 330003.143932353 343510.789177982 306540.857234483 298772.539855813 208496.265275105 241372.43169623 278603.056714818 370923.474096441 267079.92245827 420949.338088576 818163.684304666 379246.945142826 179016.912949994 311568.178416222 255916.8586119 265822.610934721 174179.902343325 389174.737413323 594956.760463463 242328.620492609 269632.956487482 424587.922211247 623245.347085548 304482.347479665 303342.8497564 135593.152802879 197607.708152624 223224.100299308 170618.668511186 234391.736536813 229019.971344558 163616.614269652 226863.837622096 387048.907168336 305891.40457072 236500.470782187 829216.522937128 245569.260907737 217528.192118622 355735.61706921 494212.659664207 259474.565135512 400437.013185102 161166.584737839 315435.29239903 314711.677487303 301291.132132298 342933.720608931 189227.574036933 222495.617859701 229250.843425133 242588.908597684 154991.360899269 154397.103775816 234712.489064566 302824.038890637 383627.042097033 254738.411729428 382934.380541071 388859.927542626 188593.711017851 300935.972525795 311324.549220982 nan nan nan nan 487366.164368264 472322.688373085 400265.687294478 430141.835452379 352899.958733451 357588.342644458 312902.392898215 phenyllactate 6036.2709707342 nan nan nan nan 1530.44742635405 1359.37326304692 1352.42361432886 398.370579725637 1387.13499078264 1899.95093005841 5212.57489001692 7026.32929531855 399.803877906536 3302.85534243251 1095.03660493827 1866.72000205349 5104.01781259326 25895.0550370524 52987.3543596247 14119.18317063 1537.37387254218 6100.6893 6962.7765398956 7297.58721088435 575.294606423941 3778.76918747163 21558.1140055474 742.541122112211 2146.32137462646 1848.08682852984 3933.64938721866 5942.25755755317 5430.0054086629 3891.35792785462 1461.88984517753 1627.58841203427 1728.64626477541 1295.7688116966 1909.59389181535 1241.72820939184 15230.0341424337 5544.12813667912 4872.36208085038 1770.07701674277 2024.73902341343 3095.8688956743 1304.696580926 19414.2619144485 1778.24584365325 3202.57827931489 11914.5876842912 2075.38752750715 5261.23681757817 5335.55854763654 3315.27161100721 3437.05544489308 1643.22977029096 4225.29845859744 1046.33871934776 2817.12584375869 959.971790808241 394.549365034965 730.92933428776 5849.47063565891 13969.9173881432 14013.6691800357 1413.97883111227 1235.39402591698 1221.80531402964 4844.68735810114 4796.93089252533 nan nan nan nan 953.392509763618 1519.34340242927 901.615713846829 nan 1744.93031716312 1739.81860227588 3891.14641846439 urate 458968.611764638 nan nan nan nan 2215593.21569671 2231758.09700056 1331255.8977301 1395501.32603261 1145077.91436345 1148363.71281491 470518.369590229 466502.538538841 175345.022096924 174068.968013811 281093.564484495 552860.714731405 299351.449751286 725096.420592263 1527580.14321989 472934.502714338 219609.722464049 452327.114702666 281640.204853393 303111.964029803 253256.547054456 539624.787530688 837688.992046557 192236.697091404 371084.034382174 879857.333137993 1133461.54283107 460891.800020904 445188.836566464 105493.519847009 205294.069711957 242426.893157415 129787.064318008 148627.693125344 157172.512090839 127582.655427016 173591.061542534 861784.368012907 463259.502879135 266157.277343107 1929347.39198832 278238.164124705 210577.21536552 552806.527361697 816181.296881594 335323.404343564 565082.349276366 144885.020759392 460976.618235763 472345.457296515 211401.255916676 504076.208769725 212642.16054426 165538.474876572 196972.546825676 211495.832232428 201273.729163801 130362.207338568 184966.615773111 453525.688190887 766704.84585239 171672.979469588 750273.855182754 741309.534471654 162872.656805739 457656.100140189 475500.848232271 nan nan nan nan 2167680.38790702 2282685.49921227 1370477.4086994 1330902.9189879 1182063.55235788 1184440.1554101 465928.19956089 FA(10:0) 8220.00187086686 7934 8342 9013 8520 5799.07823524039 5436.74082114159 8179.88240029579 8343.9213120546 8502.17631220865 9086.59928449145 5631.64080720343 8940.52881712822 7405.44208356341 9475.94010468344 8221.86888273006 7972.00373656856 8719.87285023343 7430.3789652863 4334.32802120399 6102.347947156 8367.32340695882 4482.32229202717 7074.51261929581 6841.98606971952 8029.96126099938 8004.76714879838 7370.58525226212 6887.0441971086 8677.98946684389 7435.28453250567 5868.2275992457 5661.24376663394 8591.97991979767 7555.89624376067 7814.42374391936 7212.84074769844 8217.4603738279 8017.31481544369 8952.08774070743 6748.49613673901 7731.3472390639 10036.9632322783 5136.94485638762 6305.27564329476 6870.82124718599 8753.97693500969 7941.7080415534 9872.17549248793 9397.39379054626 8005.33077168201 7024.65817752694 9836.09711024643 8424.03210335452 6822.3091774069 9235.07452052843 8422.11656976725 7138.94871072025 7634.54103219913 8304.63966845415 8716.88820995131 8744.68678568059 8667.6272778116 9866.39452178165 9557.40047701767 8533.3373326353 10402.1132547306 10185.868019246 5771.36205007603 7965.74533860021 8194.06868256832 9741.00372494308 8310 8500 7578 5067 6202.25392186021 8548.01077332387 9721.95746745263 8928.39862434304 7703.98147107123 6264.46854153851 7698.96371046152 N-acetylleucine 4356.56010562529 nan nan nan nan 6199.81634973804 5721.70986033362 3854.59099471926 3350.12505582454 3294.86471809712 3188.74311232939 3711.32358233426 4222.79355334659 1774.67059243398 3904.80906053503 3832.03549391727 5683.11999739609 7016.66937600794 4052.85289561291 11830.3865714174 4452.99227341024 3305.91938421952 4703.82461479347 6655.98406605528 3545.0117729643 2235.81341043307 5001.19242323077 8228.9780676999 5506.23938572219 3159.55011217555 4869.25111890542 8602.73554566237 4076.70450906026 3205.12806514316 1363.85579193106 3561.32932364224 3948.4611708554 2291.83122930711 4151.22158819542 3616.12793214496 2363.10353391705 2611.10312148725 3550.76681394207 4654.3018770433 3479.20303618711 13884.0098981481 4399.10410184141 4799.75152727758 5770.81429066554 5771.24894947875 5601.51386750789 5882.85888248693 4155.19467074102 4392.34775039524 5210.24452551084 5908.29872011382 4620.27156418335 4456.05339952132 3253.09604347323 5777.17763542902 4174.03926573702 3327.55873999874 3386.32464689362 4549.63879307502 4823.66869902681 3627.64590399732 3681.62635590493 5500.40544053601 5809.9909298678 3627.93681269841 5031.6624326255 4509.10893879029 nan nan nan nan 6993.75597919359 7142.08776255708 3597.6274671746 3929.41938447315 5268.76434396954 4552.34475533928 4622.19813488759 cis-aconitate 6534.335400912 nan nan nan nan 13962.7162004662 9554.36169272904 5148.83599682648 3865.91084484159 6605.17134261984 7288.77035174259 7044.55351837705 7190.62967798085 4525.10982535091 4438.78568096026 9162.9184 9232.46214037573 11780.2879045255 5995.18674825913 14478.5202575798 4141.7841782875 5587.7953976392 6601.79560422122 14498.8674009563 5920.01604023063 3645.06955754615 5828.37784952549 10824.9469466825 5487.34388432982 5123.99019607843 10026.2986885888 11011.6037813399 8005.55652899458 8236.98711158192 1928.63964365256 5832.31622160835 8544.3240791145 5527.93479781727 7393.25457849853 6840.52825142093 3869.69787200254 4937.1991469128 11663.755299576 7202.74480168544 4482.38242473556 10809.1707337957 6652.49574217215 6069.84598576161 6389.0622074717 9460.58925549915 6364.53073482845 6569.13127539651 5413.989416677 8165.09934887629 6590.11834561835 9785.81782417915 7290.86391437309 6379.36865526352 6372.47333974095 6367.56348826066 6814.81600428208 5423.1647069547 4231.26038827765 6346.40463557665 7025.41825328584 7973.51774949766 2219.28042065168 10331.2889896028 10219.3834643949 5792.40100041684 8548.10676779463 6706.85341693929 nan nan nan nan 10637.5239405053 11452.7498565691 2816.26994680851 4655.87195902689 7234.99553908448 7165.61602570539 7223.4008062805 FA(8:0-COOH) 7897.53505379045 4020 3285 4032 4307 3746.86600411788 4423.26529363251 2933.60624332781 3280.8564923672 4025.07196787149 4375.80172667377 9012.83282170784 7147.08368367744 2553.7262095153 2217.46210660139 3580.04000673741 4833.1478986457 3978.97129386136 5069.79845310788 4390.68225384974 3994.64967790262 2762.58379657859 8892.45721396904 3532.01481581312 4748.94022832186 2659.86411536328 4256.60604467322 4374.23594101939 3995.66144749755 3527.89701149425 4433.03956681285 6478.88953614403 9589.57370304468 8280.97468786808 2523.01009321205 3037.16736298265 3224.56835806059 2782.41546320237 3283.08878506238 2692.91441876275 3479.75042987043 2815.98713706407 4711.65285801438 8512.1116787732 4010.77324676547 8300.31057692308 3752.27963695706 4638.82859939888 4067.00954564603 5500.97534166054 4158.10495522713 4977.56381516588 3363.67295775292 8080.4040521035 7698.37326236064 3576.17053079984 3911.95802341301 2599.56159581112 2622.00004254753 2984.10029663044 3280.26529178036 2987.37195571593 3517.72905257473 3551.50652890837 7271.4549016953 3784.9500744559 2485.46542088147 4484.5349597082 3838.30743475713 3235.96339105573 7970.26127238615 7515.53311036789 2279 3976 2238 2230 4246.99544501662 4007.17934944793 3587.99931650168 3525.76537426504 3284.85921862012 4541.06705054383 7583.88010722108 hippurate 30992.6328145165 nan nan nan nan 55812.8332291842 56280.8305330019 41144.3931937279 35165.3866085931 38778.0146219931 35028.3963352944 29970.4278454681 26094.524217004 11995.3386143978 11622.8662433862 22622.5324514436 25929.6368689276 35192.4484091585 4643.38991965655 55514.7284554195 22432.2228776655 18596.7291011678 31669.0651269634 61259.3935135135 18565.4382486745 10900.5201133915 25780.3036697358 74399.1698075481 24270.0497081204 34286.2585876167 36040.0081302335 48286.7242396753 28213.1874515172 30470.0093712706 7197.2537442405 29050.4603309344 19325.4071050847 27204.1341630487 34228.8157956973 39189.4117702615 16242.3349981396 11285.2131063099 19495.4619676946 29943.5049323308 11526.340356501 57480.2407969349 35956.9995984878 15700.8984525218 6553.52517504978 41075.4998192231 62050.8130718954 17290.6450564456 10706.9988701217 29340.9239506173 23728.4130952764 35206.791416007 42735.4792608031 40805.853547295 29543.0776783772 20112.6123033708 17246.6168558652 18490.8143847173 14924.5818195051 7532.74225544775 29168.4085552672 16016.9175233249 7000.04402853067 29941.0877668704 28780.9613730988 24545.6838226125 26668.5649717514 26198.8603801285 nan nan nan nan 39203.1985298991 42712.8048901371 35059.43804547 37270.0039742454 40231.7393990783 44825.4728013052 28346.6146527914 tyrosine 324633.919052401 nan nan nan nan 525849.071175559 538987.491487245 359722.704929319 382443.041794526 440758.711621704 457282.726862655 344003.549236111 340564.007665041 232035.167926335 248678.218689784 297423.314567242 392872.747933448 249884.678202434 382809.945707711 737178.700539259 356034.899117644 188463.886182946 322782.539883671 258293.01669393 274854.355858263 165560.250363052 387335.963536581 585404.935444921 238295.627575781 303356.403388216 484649.079174037 613970.525470713 316863.317756901 321214.632982106 141997.358441694 210717.515387431 220912.844080538 176435.838894269 250697.095582479 248941.85834809 186356.777380828 246784.514948368 351338.552415394 319154.379123007 263512.378415001 669500.783815327 282585.610311954 211387.417056474 350510.476949445 519877.986273205 309021.817209178 423797.880364688 191063.471007586 330664.971953903 328601.77017375 306632.464912828 332982.269309878 223946.221743737 237061.980326326 263733.152037234 197366.11075964 148927.857618185 152258.68068121 256546.530490835 322000.593459219 360561.202591743 246056.051843215 394536.881583964 392288.013661711 209443.925183228 310858.932873363 321201.883661387 nan nan nan nan 525227.637556351 506324.863354191 348230.770166779 368157.596584022 444988.346746369 442540.458350344 325223.073399646 hydroxyphenyllactic acid 6064.61852971517 nan nan nan nan 12790.8746890763 11447.9335121917 5241.14105704949 5752.42485998193 8166.34183826609 10543.9249931259 5461.59845357112 7282.34673985684 3600.52690969329 6857.20865845736 10829.2951459817 6901.81558587363 7043.36383918135 5011.91687927857 12776.4512402041 5513.57036366957 4098.11750267886 5632.3659826415 8241.39220246469 4268.89743572807 3040.3259319885 5868.6004795008 8674.15154789224 6109.02597119202 3884.16827207688 6464.45681324256 9990.186680027 6427.84997204952 6429.0598124104 2297.32441959573 5804.74975637035 6730.37025346964 4707.70108372749 6956.49705038309 6338.26032913669 4270.15632814801 4252.76601432642 5794.5656093932 5864.59654621757 4591.88552283423 8397.67041322733 6931.36332978879 6785.19874412266 5423.73529828826 8322.01756766226 7182.27932150416 5481.11454133744 5205.8732797233 6618.95289986934 5637.52277541083 8699.11037424777 5005.23839726402 5065.26352565683 6596.97255399392 6582.2900681541 5803.07485721071 4144.77520792494 4754.94921649761 6082.921105978 7348.62337303885 5197.45382733823 5550.15935473636 6002.53621545691 6972.0658766572 5775.84971286819 5032.09032618427 7276.87232994614 nan nan nan nan 11136.0132193231 12203.8041696228 6596.44623784544 5682.62287923028 9346.42236312718 8631.34636649147 5693.21559289406 indoleacrylate 6899.58322764361 nan nan nan nan 17366.2284876317 18256.6762442493 9447.75077194602 11958.6499948962 8012.17237543522 6747.18816635972 7536.9864 8278.81399670758 5613.07534114878 4668.72043282479 7185.08871059053 9924.57799284959 6907.66208435625 9150.3817016317 18553.2985955199 6469.42143136715 5677.75443903242 6348.68336815787 6494.21802513057 5895.22816374947 4166.35702496123 8477.22001774027 13146.830198145 5476.19248359962 6800.65227133313 10762.9340566909 16375.246914742 7392.77004169849 9039.12556584762 3476.12885365822 5171.5038970231 5783.73523994962 4388.20897043995 4694.30889056625 4549.48684428168 3446.59323671143 5028.67050414296 6693.29764641105 6485.15341085451 5075.0908744056 15620.8451673771 6771.96856718884 5531.10827903213 10313.2528281789 15465.8125128493 6740.8141520792 10053.6231025553 4532.57128763116 7548.03183334476 7374.30488175456 6856.18943484781 7850.63931569839 5673.79804106988 5835.05154885358 5798.88127962793 6439.06199657555 3836.5344685319 4744.81658774355 6712.07980071779 7333.94162449932 8917.293513621 4390.26197017563 9529.69752452011 10279.859325458 5233.5390715136 7515.12163450698 7174.08541457861 nan nan nan nan 18077.543444438 19672.9085596489 9468.73621707789 10235.8139596834 7070.53338193524 7316.57275737387 8131.38748919526 FA(9:0-COOH) 152576.467189736 27540 27867 23095 22537 53565.5823279102 52380.3862111388 41134.6655735761 43280.7023303556 56952.7575336917 55275.366554358 143028.899012711 159630.281846765 32070.5528453391 37680.4577372726 40302.0917005693 41743.6766025753 56107.8435674639 43803.7134234753 43196.285579962 56069.6624443036 38238.758016329 157311.441738021 40084.0225013241 38323.4865200444 34326.7417541979 35315.0917558647 41737.0610353739 40318.8039442931 43833.3409992684 44118.0823546923 38525.6644601243 156713.251551865 160570.882506154 30156.6268330922 30403.510398728 43971.8765106977 34705.2844773601 43280.1512955801 37884.2288324341 43292.6589068562 42130.5443942272 71150.2892095359 160053.792425605 40164.7200737956 37559.9395989627 40913.2496646581 39382.2393702776 27402.0788763969 41318.5320057808 29784.2358117524 27483.7894785018 29867.0293932843 152325.775672661 163102.847344004 40109.7014471388 45737.3549662218 26705.1398521958 27269.2225140651 25269.9299392121 26130.0410773067 38757.3904264724 27201.5750613793 33525.2502003372 148405.079891361 44594.553723651 31557.0079746452 33536.8656604866 23731.4961909843 44896.0188308127 150337.082875259 153703.334943778 32481 24269 21390 19501 52308.2834703258 51710.5451523885 38586.2362987399 39258.1908860988 47515.1359618486 48675.6286526292 156220.220772391 FA(10:0-OH) 83980.300844649 nan nan nan nan 135770.127676768 138310.482030448 92034.1027432424 99760.2324364797 13861.8615269441 14422.9957775198 79285.5705169652 75434.3396691994 47315.5085721264 6400.42106973457 9758.33378825978 162110.61164245 10235.6351426481 171776.584371333 285253.885969079 101389.408783941 11570.2251695628 78014.5256161508 20799.183975489 95208.998908848 48470.1872756122 175877.96976789 250998.971057395 14498.6664455866 108648.180505392 200700.485275885 216135.011681647 75074.0598802477 76996.9283568794 10525.5515805291 10051.1058370166 19315.9177639818 4624.79516028195 14523.6411506679 17156.803751017 13782.4883792965 107714.602277125 123433.508098823 80337.6278411451 93304.2226918516 359368.041672881 9355.85851467858 13738.3521104102 124624.138214656 171378.422836202 23266.8878707066 152743.144111387 7770.79388614467 77937.4328080293 77198.0344399893 11113.4528589259 140837.055198091 10009.1015889654 10687.9669720818 21579.0239642706 14049.9440194462 16429.155024043 6981.90213146573 13056.1846276508 73357.5706084448 163223.984649378 43383.8718974792 86462.7908578637 146972.772207223 9078.95954334453 77069.3788671633 75537.5460685536 nan nan nan nan 135942.749330906 127932.875598716 85732.8411144025 96871.9713197346 15976.2640110728 12426.7146638087 78564.9798937185 kynurenate 18221.7453422077 nan nan nan nan 4171.30645769952 5184.84377783466 4759.54410454629 3639.50693283599 14655.5255421687 13189.2873233276 19015.0607156543 16186.3062095832 3532.08328642692 7899.43575795526 16709.3151423278 29243.1187942333 23435.0364801992 15133.7087947393 42123.9936926427 16773.3974897004 16614.4924949187 18631.3888226906 65869.798787062 26795.7732802609 4638.80301719357 9317.27686000552 62808.7422067418 7209.29021671574 9747.03561673709 31450.2009236552 75306.2985817948 18765.75466983 19370.8872116929 3749.12282941073 14133.2649610932 13240.5620308656 14272.5815803746 7273.71211504647 24743.7322037163 8873.80672252672 9629.62399567451 21757.0492665977 19212.7992978208 10470.0676047989 136455.284142925 37358.98256142 17907.3719559181 7335.16283083589 18351.3503894195 27870.3719876977 13418.9665592417 4980.13149889064 17469.8358117702 19409.0041481952 5727.67901911328 21362.9324048667 14928.3579766537 7417.09739662279 17432.5999753947 21949.860303509 9192.85550433267 7464.21619991276 15087.8968179921 19147.7677594426 7440.2559954181 8172.87166576884 41141.8657188905 41840.4608515186 24305.4276193559 20323.7299960202 20415.1615533259 nan nan nan nan 5649.5828552646 6300.81248184622 5311.33815670325 3983.43162709181 12664.4763009144 15606.542868842 20654.6918283155 hydroxyindole acetate 4043.17777654098 nan nan nan nan 4033.26812482921 4341.68209219235 1947.25180869366 1908.60208088366 3914.86765041059 3828.41408416954 3400.61943316413 4428.76833509328 671.801598121639 2696.03703730664 2741.65580515298 3734.32849530263 9461.73603103551 4510.41900131588 5685.57706653141 4729.25848977889 2195.44390275647 3146.79467291667 5100.44353765846 4245.18462585034 1150.58921284788 2243.34414687043 6177.00889215206 1057.89986519779 3069.02798967672 5697.42798719068 4367.24644652538 4036.13109113499 3087.02931396287 1289.10032682398 2052.70543027518 6549.43416085542 2406.01192802732 1548.80885487195 2824.19917983574 1794.19955863485 3430.05047504606 4733.04272409088 3127.45437912707 1818.90672754947 6294.15251386322 5640.16228753181 3811.35772853186 4011.19050421987 1707.91973684211 3465.94445322793 2632.5085210728 2016.66597256556 4555.00248702161 3114.44023267205 6024.82414106332 3640.22476147749 3244.24993477398 3521.80759633766 1257.99437315773 3884.07316374757 3160.28808593062 2335.82906293706 3229.30361250298 2340.01185788114 2470.68866331096 2184.1888342246 5468.99274976047 6895.39927081045 4541.20217304378 3879.09874871001 3375.69487981778 nan nan nan nan 3047.53575882151 4048.22566877591 1505.47796532807 2398.85594747102 4814.51510695035 4165.57341770747 2990.87344003711 citrate 290242.344926329 nan nan nan nan 547112.836554588 526065.377696064 234396.499346296 252246.009389178 398656.695705874 392849.524901091 302618.253431695 286831.899691739 118065.508329304 113914.738404143 286778.544431706 465205.675041322 434753.019625749 364631.373198523 797439.949745125 159247.198604977 188214.796382424 291933.771475228 456610.797253751 184396.658819773 133039.953960416 390187.775495861 497897.618746848 191080.797440594 232128.267284064 477267.147886084 634811.505995374 313783.299049871 308668.466516382 78288.5702911188 226262.152658514 246461.20465114 120169.546276597 192847.365520094 191621.242492111 110404.340515778 144970.063609674 386371.929417985 303131.931196379 226832.260962911 769068.411110578 229243.465404049 243925.171182076 354118.946140764 425187.530633795 241841.44568737 391382.529375901 181932.291108561 304046.694897393 296192.150354038 274406.833028472 303787.844009553 225088.858179321 231170.323260363 238029.914268044 218946.962293331 190125.511262612 175145.398352252 211176.711965685 281113.154648153 390859.515114952 78440.2634103496 230070.736252347 342615.052123383 166581.066967827 275023.011911508 299461.380555261 nan nan nan nan 483617.421376669 523357.783366847 237659.601517085 234964.099771093 415759.961411867 430433.607977091 293505.741763459 FA(12:0) 136673.48645118 5572 6138 14156 12166 265754.61060261 264991.65569408 79927.5647383803 84723.9758150446 223840.709615812 218216.069385877 119497.26396155 139367.031023096 42650.4023036386 70501.7121900367 62316.7484883683 135297.489469762 52758.8619684261 143219.556119588 145474.552003023 108485.004890071 52068.7958818732 103762.122308648 48642.8663547682 53183.5344894553 39119.2827159579 126153.481173415 141009.573175942 51735.0585966495 93474.8708915254 189040.716514225 151234.673472003 120655.212014081 155656.668579511 52340.5920973095 37928.613044998 55060.4994843266 32187.4211341082 32498.4537501573 33718.147494316 31253.1629072295 89757.7973958936 136429.254328428 115478.1033625 101803.570109643 175866.585662972 59975.3990467711 64325.9455395323 186354.071801621 118867.828528549 53350.1934297107 141724.442647363 61507.9766957716 133347.286198063 140760.824026554 67413.9901948077 110613.893111496 47720.7459750444 55249.2438512035 56854.8926822064 71308.818845166 60888.0131628683 46463.4717508647 69200.9594301725 150572.434730349 135882.567826606 61060.3481094297 70928.7587424688 131597.366742537 54472.8984311571 150013.076054538 161436.757046714 13641 12625 5938 9990 299479.584982391 292606.946981506 93158.0171392035 92144.8442026764 264480.96238244 258044.896260272 149276.624186204 FA(10:0-COOH) 14320.9166808816 6162 6827 5549 4531 10196.8742492981 9501.81971961801 7620.23272048748 8283.29235515258 9978.87009119555 9355.34197113538 16058.4225945761 15523.5096651633 4966.95507423879 6067.59007678154 6125.67465876836 6688.50182610926 10224.4295958916 8660.54284933969 9890.1798409667 7699.92688578856 6193.81189642729 13469.5368753727 7644.04152768897 4278.35752534013 4080.77431548069 5750.39063597526 8869.8153191205 6873.39474237031 5455.48111188229 7975.89529531459 7608.90154151505 16531.0410640428 15572.5518942946 3513.83416473116 5218.75783396184 7263.88395664651 5577.28604330278 4684.8698694806 5995.28912307411 5195.77553868366 6744.54758731814 9034.49074851539 14948.1977367739 6151.63144904847 10047.0710623034 7482.63186319829 8406.22336528222 6747.31074969156 7066.94428581806 6152.65059713425 5835.06358610818 6752.86892985827 15093.1133997416 15715.3482235045 6577.03677290174 8455.42167481879 5235.98484572836 5376.74798637147 5982.67059311669 5562.98896518699 5417.53335184698 4583.32440892166 7389.20424316035 14934.9620982659 11720.813064704 5849.89711056448 6807.60861228917 5165.79240238616 6945.55612933989 15352.4302511643 13170.4346208009 4419 3135 5721 4837 10003.0020504896 10630.8104614001 6559.20605117232 7419.00162850957 7716.13321726153 7558.09666052793 15982.2014816242 tryptophan 436508.406761256 nan nan nan nan 956090.069035702 984018.295289451 535008.371101723 533497.65288154 453274.249861219 439851.273693653 416539.572864728 428327.983825823 288235.602599583 327207.039967156 384274.823390933 510264.080548733 358635.386121371 515232.850351878 1095629.18366635 445120.467803016 296369.491282993 433822.793653119 372869.640190332 347311.602692251 224231.885505503 590280.015764082 683042.636515389 370476.605139718 377604.007577363 543989.804682926 886596.211242753 434950.724396328 439580.172721741 212605.675899578 299774.66020942 304977.055315269 258450.795067016 360097.644460138 333838.209182493 249779.604430285 333696.073909276 419035.567811565 429941.886515054 381662.572196289 955792.347754033 392585.86621536 358473.682244285 550433.903548206 712211.458865795 412314.580494606 615440.570373957 240363.617466203 437890.049674935 434991.453129034 452822.560836261 437493.428635702 279520.509099995 348332.197704549 345635.167678375 343148.837860249 236233.007287282 284634.413045939 390165.839879581 441821.171540084 534605.67179171 342002.008749656 524544.89898704 524338.625143818 302042.377988318 437381.804186933 451802.455380795 nan nan nan nan 995575.529286567 955773.788907435 541822.644365095 528427.028581182 473470.595211817 472979.174998978 441025.612859471 indole lactate 2279.15748656439 nan nan nan nan 4571.17387843912 3030.58399321459 2062.53746653734 1636.68400698636 3056.17293021603 3491.30196333733 3056.32963008505 2024.64017813121 1508.64926322468 1539.31825129293 1804.70833479319 3041.66985776129 2807.34070462722 2747.59586011404 6590.00531209744 1523.31938370642 1258.67204897851 2377.22303279813 3289.24144086225 1369.95211993582 1672.22528707349 2410.31805347529 3788.22999151824 1821.23683453237 1783.60107863206 2287.78238442822 5262.30392171018 2472.69273493468 2023.39145784082 831.79904551508 1483.12664041995 1807.9133457628 1604.43097120003 2080.79628552062 1820.77659545516 1191.29998921793 1666.03319594562 1586.00917689413 2816.41976450575 928.561277381048 6663.65503703704 1773.57199549042 3104.16091236495 2406.90552011615 5463.513452731 2011.67741745531 2823.51381839296 1316.91675070028 2494.37818903252 2295.13708160963 2648.77913086511 2534.96204356811 1594.34812280235 2325.6709760666 2439.33222354027 2320.17700254734 1233.73711585712 1207.2193693632 1126.97474690849 2523.03351603081 2614.50594748286 1729.00944237576 3169.39661507538 2670.00280528792 1875.19940740741 3220.96850704591 2376.26002414584 nan nan nan nan 4581.82677136136 6050.20390489687 2106.9587464127 1800.17735347785 4539.19945366773 3982.8433711814 2743.95964196503 N-acetylphenylalanine 3095.70760556061 nan nan nan nan 3566.37147432667 3796.76098315383 3057.28890237734 2705.82230570301 2443.44076460481 2613.27279127068 2899.59644378405 2560.22814574899 1193.54871917453 2691.51383703704 2635.88215339749 2544.82130400244 3931.16530716622 3315.94180926096 6621.69888635263 2966.39017732884 1360.04674802082 2709.22344819023 3783.22001126126 2277.60740664728 1293.4834879238 2503.07478846964 5697.82374406398 4271.51287677456 1638.25937086393 1986.12090081656 5143.24437017586 2678.33472963723 3285.09931788204 987.651375481532 2696.04605031679 2600.60506214689 2097.24429329474 2472.75138073235 2241.7519060268 2419.82191888588 1395.55053178805 2976.69197258933 3006.71886716792 2067.69903929283 5500.37981915709 2301.18421066354 1971.84146970978 1931.27000449669 3912.52633409232 2549.18169934641 3480.09363347529 1407.20076223473 3723.68296296296 2351.86094901078 4896.0204514805 2667.55412533 2488.63781163247 2713.07134574774 2123.30465355805 3010.64635706914 2191.07990239141 2186.79848617176 1793.11312019511 2544.72306115658 2381.26499454744 2064.21139324774 3031.74949435081 4616.23465035262 1428.23780619711 2596.51028248588 2902.33409359025 nan nan nan nan 3949.5268805543 3915.34044826257 2771.20420766882 2863.51018961545 2913.10337572965 3126.49401149181 2787.44187970417 FA(11:0-COOH) 47273.2370437659 11978 11475 13190 11228 17893.6968689208 18117.9380459944 14710.4241132485 16481.8502503126 10036.6946889174 9799.32193559261 46927.3237794304 48206.0989097467 11349.6465278518 16400.798857116 14254.8178667532 13207.9386487787 16871.232192264 15487.9145688813 14780.9473466083 13974.4601823375 14972.0743568956 44298.8649035776 16239.0270128699 13931.8296980797 13448.684399848 12206.6014790232 15286.6391095118 14302.5997662711 16775.9973196054 13152.7186537907 15778.4163745108 47329.4683438791 49123.7751957589 13505.9276373398 14242.1407085218 15151.2737948758 14135.756136706 14389.9619795408 14854.9020964594 13690.3678206819 14880.5191393509 22147.9765209235 48254.4219755006 13341.2928093102 14919.2710061305 14714.3552302114 13979.6223679509 11896.7958382941 12165.3591471638 13201.9562820102 11734.5634485932 11742.5702135053 52931.6892820159 47198.3453150107 16495.5697015319 15471.9667482589 12468.0333765755 11164.1094573453 11393.7405043905 12364.4499345252 16284.1906998869 11303.0971848783 13073.0175609251 48711.0859748334 17472.0594994451 12974.0713534574 15325.2999455548 11203.3397604979 17382.6144808922 47368.7958067339 46881.4832428792 10916 10700 11005 10825 15096.0462814253 16977.6219155144 15514.3889533577 15807.616263969 6976.17863548612 7944.81934203836 49705.6252120715 FA(12:0-OH) 91493.185167225 nan nan nan nan 184349.465051471 178077.105054994 88244.6167558071 83225.7895991661 15110.1984810486 15589.079799351 78747.177728602 79970.5662728451 44538.887596315 10475.5643201316 15992.7691708141 164227.076698994 16549.4401269549 163724.633989801 210606.43318416 95957.0323475441 20137.0659573643 81215.664271386 22958.8964906528 98739.7679147364 44182.3871174302 169748.813174779 207160.213301857 16759.0434448675 139627.197242482 230207.053377009 172878.702777139 82358.3660380495 83819.4420860092 14447.9225591119 15000.7400333909 23801.4188498369 9332.10045083317 16287.1150657798 14233.5745542908 13712.0238432859 119043.84861951 120654.531087271 76439.3784022055 101405.80361967 260786.529662325 12608.3271478404 20991.526342743 120641.436146011 135951.3668565 19179.3174935439 123994.878054435 11287.1090448783 90951.6253292109 77351.5407379966 15400.1844540159 119058.398911748 13347.4946107016 14093.7489529757 20267.135521386 14885.816327303 18140.3509030435 9927.85889057382 16877.9617206324 86728.5137870578 134105.967344464 35258.1872252307 63748.4496468683 137450.139125093 12092.9207774461 80554.7518507699 79035.0245583534 nan nan nan nan 152625.213209358 146326.500753129 81387.3164691336 84946.4434872134 11787.458401101 13297.4512165877 75977.2000720061 FA(14:2) 38977.8299737145 nan nan nan nan 71977.1744825775 67960.4474685373 30671.1211551259 32468.994488588 37768.1911612129 40585.3309670786 31851.0708213953 39396.7945899956 17217.9715628905 31536.6108561657 37921.982708313 36436.5056924652 38231.4628832515 48048.9315995621 62731.4987378837 38254.7634794973 34538.3413550014 33692.0731075015 45346.2727272432 24052.1843847671 16956.7455749043 42328.8826178889 60975.6516079961 32379.0193807025 19659.2710294269 35239.9645481629 72305.286575049 34692.205476109 45903.9868471167 15976.9487739987 23937.2217548134 32670.9702822528 15903.715951547 19854.4596147664 24990.0715114061 19221.2374437444 20106.3217996073 41421.5254066139 30087.4965452787 22014.7066076659 71801.3909152221 29142.3369839016 38062.0761226835 46690.2897416455 51912.3056361088 36811.942899943 57943.5099366266 32399.2132930342 39071.5454563742 37936.5519876733 36063.3221611457 43329.6493244335 27653.367337531 29671.2221872324 40279.3293784911 38953.156438574 31693.1108270027 19867.5040682131 43465.8825097595 39016.6968229985 51936.0682911494 23351.8274705254 44431.9534471767 52230.1066630624 24219.9753221622 39550.1615521003 40608.9564234129 nan nan nan nan 76845.447150001 77831.765329388 30480.1765537658 37600.3747864512 47729.5691908098 49367.9830098372 40595.2670945103 FA(14:1) 156122.690327907 2129 2038 4433 4517 213570.249382959 220968.607476132 60511.0319103873 57555.298679494 555068.628805095 630426.009968549 148979.343714044 210735.052291447 53128.0366280391 275684.485085836 266083.443961353 108650.922842035 226858.291336914 76098.1880296419 205451.824089948 91126.6738923654 178532.468429322 123788.646702083 90883.9154660701 85896.7125170068 65873.7630569771 56318.4128451102 211026.390184369 149847.694593966 100996.997696278 135419.21735313 253658.544583539 172072.499498648 168839.550786118 88382.2909099539 148625.151986433 255783.10516836 176759.47904124 97642.0389422039 72879.2391617106 146495.505744932 139374.569161259 175681.100366613 131305.698250926 90814.2671537291 232803.666487985 197031.357366412 315056.258356417 189333.684870519 131264.236506708 205239.777183136 294758.729912644 232136.373236392 196912.966459012 209236.551187852 506643.167562561 176140.033046209 195204.702580682 170714.943451051 300849.517152712 413245.416950236 248085.154353466 169717.547520746 328846.965790981 205811.47772093 193577.609815436 103047.129286988 205085.720675899 194459.889174903 207705.710215788 216358.825748194 219248.996427501 4935 4554 3568 2952 319199.132541281 326488.896676122 86224.6933350889 99437.9946486098 936593.557131347 903862.182994172 209697.363152401 FA(14:0) 2089313.92209267 56476 52879 90552 82917 3283250.51352244 3558469.20173139 1134448.52475896 1030338.02066061 4339861.73794201 5011737.04687335 2160672.08034123 2760732.13712918 979657.793687798 3231797.7587892 3044832.30772678 1721118.50736691 2414289.51648463 2176783.58642565 2095180.50488122 2798308.26527048 2147508.56932088 1621067.08423333 2911612.45671588 1638153.92340136 1202495.63265975 2042364.07951783 2262790.13512808 1945968.58891833 1865946.68469709 1892230.30709985 3315253.26123542 2352897.46614924 2265927.94043799 1690205.33106455 1878661.95265168 3324799.9069031 2175141.6157762 1279479.99576293 1941938.37357123 1973697.67764742 2726526.88060242 2532219.95169484 1873704.74672894 1743227.10076103 2242828.342252 2277521.31220611 3404476.17144176 3227716.23570656 2123137.35061662 2719295.64961792 3699647.90346973 2821178.95828414 2573647.4464904 2886689.77018614 4964373.40493009 2652832.23545387 2611509.29295672 2077089.85578831 3923209.03871809 4840043.52799555 3096863.91793156 2524827.89098182 4120360.15507516 2861681.33371059 2571592.45947427 1677014.32539394 3493132.19633481 3209871.71410206 2671545.32977318 2855302.44862745 3057747.78539831 110528 111217 64570 65167 5097822.95243028 5396069.56567314 1624916.60164494 1881700.95848158 7045211.63588539 6863712.15841021 3020863.46999072 FA(15:0) 696275.829518111 32981 28608 45338 38876 1036536.66564355 1115924.81852281 406781.76298811 381055.0263075 807546.775091336 905350.378359543 698940.159427524 930646.879355157 316484.749750814 808195.894017592 875440.542106817 550077.338101545 831635.983037899 699689.085703996 815669.623741652 859635.991976081 623746.6098731 568360.154202083 776892.280683072 528919.702312925 346975.192154798 675275.393794321 889667.178325991 516309.839304606 539661.125870687 642096.30496885 1232555.7954526 794614.415309508 776974.082100619 496206.224528072 478122.246339515 942244.954761241 564597.918555293 395840.389420077 616227.321286888 612517.523877855 921645.134858608 930062.402401376 655934.776653245 562250.347579909 777802.3628435 971533.642552163 1388364.95772853 1153491.29931761 791148.608452012 795823.030653491 1474497.86217011 646879.165874655 903230.875042859 999110.09531472 1319069.66465046 1025860.11267833 653349.727257671 839878.411866385 973067.873653183 1421893.1475841 850943.375608382 650947.552300233 1126949.53180864 1033843.62403876 1065258.8330481 647305.80185918 1508266.19564149 1055918.51597335 833001.56791727 1010944.48313467 1080849.98766409 57786 52484 39720 42846 1758221.80162521 1814089.72861735 641705.805057713 747763.882850108 1464817.44873078 1405368.01735887 1087884.04596845 uridine 278199.786800558 nan nan nan nan 465428.330702854 461542.400710206 475441.388785861 485917.649415666 525561.677055314 553944.983857004 263375.199014243 269420.939158648 85818.0505797446 130917.402602969 206874.481944526 268869.960871009 301819.969482694 311863.454270741 576269.706166998 275838.695319734 174701.915529824 286692.105177988 268164.355294192 181643.320627758 190931.049617782 295204.138674847 502296.709710849 185746.143530714 278064.099094408 474357.164505956 529071.862232383 276432.950750105 265767.243267665 92809.6217030944 164152.45656168 298443.250903125 127324.122862267 110966.688000417 166535.44491314 90970.4101247374 125090.601936879 483222.869385261 257792.76458124 176662.652027067 1186210.12513889 218617.381388576 296507.665516873 301586.447338298 410959.004968369 310513.247343849 355690.053404797 155680.741111281 277310.953696023 278737.314805065 232482.941630015 251902.204541112 238418.091637266 170974.030821598 196633.772126005 192391.394379054 223277.938350658 90022.8933561659 157662.177004672 255514.092585826 455872.152403412 136008.205260884 417528.023115578 356185.396994548 174081.649477249 287740.636129619 274110.380598817 nan nan nan nan 425013.558278501 500094.195427492 453106.346280635 432613.588833905 670025.866073237 574681.891384158 298786.716569525 FA(14:0-OH) 60362.9580449964 9606 6654 5758 6436 144702.683058875 141040.61167966 57635.5187733561 55911.2917798742 24123.5367599366 22171.2451001696 65862.7975263573 55876.3259113374 32543.2510727458 18951.1763869099 26429.1053548438 94439.5638624319 26836.5667344936 106908.95410751 108763.238103003 63627.3942676823 26360.7147050058 61571.7225307926 33146.721655989 65974.5687410508 31821.0191985569 104716.214789376 116312.832258141 25430.5328893331 89463.2619413833 144239.899477872 96860.9499685191 65761.5153358403 59118.4467926907 16775.5678254293 19794.1622857851 25870.5962850413 14836.4712147133 19386.6953736255 24389.2362580449 19080.0208473689 76783.4249661039 79764.3573831062 64955.3434831573 69235.2335133067 142677.206265904 23941.7088565327 28750.4937675142 77579.9346763254 82069.2524329269 28353.1590871881 73920.7702506697 22555.4687391837 72452.0492600982 57489.3478226316 25782.8319591829 74367.1780849766 23082.1775632312 27500.4204272934 26159.0415049321 24857.0056126411 27519.4507586903 20294.6356832141 28170.2693846261 72060.8337407197 83354.5722705149 33567.9890020601 51434.87931766 89913.1013143881 24198.4626186451 80501.0813962892 62917.1272359497 8326 7315 7512 7759 140490.537663522 139051.651752813 57893.1463142034 57979.3334061614 26114.427864834 27232.7261801934 59814.9550695421 FA(16:1) 11675829.4254063 53653 44127 56501 49327 16910905.3209536 17474355.6942642 7858594.47574396 7959421.09967118 22907142.2877032 24415543.7256264 9886101.5072407 13602967.5289571 8206434.84754862 18228473.5436145 15288590.4140838 11426184.4247579 10831848.7456789 11656482.1857854 6806709.26950263 13348133.0588502 15255345.4569698 9695972.19668519 11982285.111102 9460205.324094 8282518.16247829 11892560.2213045 8075058.60958892 13573059.4210248 9339766.44180386 9760232.41457429 10578010.4727701 9772737.34481103 13272020.3228367 15659046.0970445 11162405.0687557 14615899.6790926 13581409.384221 8412196.89681085 11727316.2835034 12693526.551801 11278036.6785767 13132322.354284 10900883.9048233 15072460.6301416 7132488.91803971 12128760.272702 17360822.6348542 12672838.9723363 8878703.28813407 12692235.1131198 14553746.2173435 18942214.405374 12837026.1475292 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374613.05170145 369527.33219142 292282.513776113 293938.288964915 324640.048896674 430977.066393568 372696.472653111 318374.997618981 404967.788995787 404796.942664152 443881.020213759 360337.407232065 604235.65104974 407332.070789027 274702.306838341 414914.01605737 421740.287971946 nan nan nan nan 487983.863212841 482345.696122199 321030.653421061 320155.57213163 510244.130355704 496763.938427083 447504.552483294 FA(22:0) 58206.5968357827 3265 2496 3153 2547 45415.453502676 42660.4605306738 32010.5814101212 33628.1999864707 30486.4150094257 28373.3238781394 56513.1971955358 63257.667822655 48445.7633422145 39599.3329666449 35592.5498596687 60922.4814113823 80594.1602670283 47167.1486440269 67516.7529426899 35660.4135518656 49574.4360642617 56375.6934259976 54245.215639671 79247.4498453 46429.83306165 68776.3465189252 92592.3307809279 54767.0121224187 48734.0704512376 53346.0131318585 140188.177241481 57413.0320121528 64625.9666316249 55141.988686024 36493.6989762209 160668.269408689 57795.4510354744 42101.0549200636 72969.3438193982 40239.9763055112 65491.3061316625 86481.8941178067 60365.3396949448 68622.1421790859 16264.1155743419 51157.2229182661 53315.2904125698 76291.7758425283 89789.8674435324 55443.0660764005 60297.7994127315 53984.2777003008 58547.7644985921 70412.5814894119 42664.2653618493 53460.766644678 50263.2832454992 56955.6079544806 55303.7628728756 72383.082915448 68381.6225515151 46774.7531230145 53802.5641696248 63806.3549143274 53475.8973716679 45796.9994105902 23989.2665271412 111719.468644965 38082.0109735684 67445.8469554583 75870.9449835895 3989 3119 3173 3108 65769.8722966757 49759.4124670886 38082.5262650244 44940.5548655352 40742.9166702825 40941.8113002007 78582.3541709388 AMP 3556212.84584285 nan nan nan nan 12089812.1604257 11993866.5940733 9040185.33057871 9060290.02213487 4875948.87096946 4868711.31118384 3688931.41109657 3703877.63255692 2151176.48612131 1461331.70496185 1714694.7376556 6834922.40605648 2919964.44928788 4590199.52027214 12590969.7640406 3014803.47612641 1280474.00691629 3581977.85110149 2123287.00371837 2933933.51529089 2378942.28304895 5425190.13182169 5310412.80026158 1572257.78534948 4017586.9433517 6093711.60632075 9145613.34222799 3684266.30553449 3706374.5665336 1635909.97296899 3703190.76485262 1402817.89888488 1091963.24182717 1293717.88036098 2434896.51320732 944828.448916832 1775496.42871807 6328562.15745476 3546134.79855801 3378232.52556583 9992188.84277339 1521382.8965975 1632465.3729873 4440586.49523947 5734297.1346613 1721656.77520163 4498902.01071699 1677628.51690916 3648179.37386742 3631960.91736262 1428554.94141297 3810881.10694 1863105.80124748 1517080.93051316 2155128.17251808 1475528.44495344 1473071.14198852 1269275.725373 1487722.35179689 3567184.75268982 3475624.05973827 995681.172119321 3622581.13707717 3235982.98991713 1827645.10755029 3631885.94245924 3604711.39391879 nan nan nan nan 13073442.9675292 13007305.1622072 9724701.66022362 9742142.3039456 4817988.63611232 4808583.75762829 3659972.03720758 FA(24:1) 532036.142512812 3119 936 1127 1084 411365.66044781 410277.825137478 404171.984304263 395065.517074631 157090.84590869 152782.10671262 595294.497811539 619570.894401311 671034.309129438 358919.118038974 338361.58543786 534113.3069878 414891.753661995 469356.42797147 726296.126041732 467257.771828172 599362.713278104 584091.915084462 524124.020993649 1213774.27014266 871612.652286617 885223.876127472 895788.390233598 549241.16882174 396433.021353952 444371.037229369 1977795.02989211 614430.259794651 633922.438627241 589489.918383413 535052.181184849 1013080.84427118 450646.701588689 470141.183248636 677296.599952657 339763.749135254 641642.269286544 846760.261806908 644260.948841542 777661.603447892 1037765.42609872 459168.044979483 523538.263645187 976159.042494732 673220.525649103 753661.743537384 717776.014130983 688675.347990356 581091.149092776 675509.123491512 447721.780073663 564196.736964118 466735.904866051 665220.578921331 641858.951132132 659758.067842237 711968.645835204 456260.626470737 579480.796215584 659283.019957696 757129.229264559 593440.240790515 1488683.72418926 1237320.47502387 403674.928837385 682171.576858539 747698.107775985 3276 1716 1357 1086 596884.249323149 551020.442945558 499374.952892774 504335.274245743 204252.067890279 201282.180846701 811608.360562659 FA(24:0) 57065.9099811649 3916 3420 3262 3348 30352.0336111916 30818.6908904455 31156.9248152811 32451.4392870787 34028.0500452705 32349.3343188879 61864.9264179247 63059.3934230051 55664.886255354 37110.0520593865 35479.3902265068 54879.2876235371 150307.24498407 43199.2511467089 76706.3331244346 35932.4826881589 42348.8286299092 64179.6019270699 71191.8438814768 102221.696360326 66925.7447422733 65749.9598983499 92960.9762376181 61927.7257394943 43445.776575327 38745.2331690823 179564.270872498 65857.5497994059 68988.9731813587 53156.7546001602 46143.4804335851 504275.163366048 76561.4225254996 48820.7672688685 74949.1673175852 42861.3823309042 51711.9580174521 89667.3381263265 70897.4965183972 64900.7273769554 103598.174856446 83174.2263178649 49400.2174610007 81091.5100886767 93919.8791689873 64774.780460718 62793.2697389264 53417.7501900001 72677.1047709436 71110.5996454407 40876.8636204232 45661.0931305016 53057.6743186015 64256.8669429057 46160.79359339 64438.4026332642 77606.0508180674 46119.6714765807 48668.4216612323 79465.6545247383 59591.4507442373 54440.9267309895 95276.4964459923 115017.902787333 48223.3984720138 81085.5660277387 82150.987132065 3808 3907 4324 3979 43536.483308085 42545.0086786929 41852.0973913392 40602.7006972661 46055.2761716638 44838.7099489935 87711.6852763253 sphingosine-1P (C18) 80251.9667287665 19995 4408 7122 7416 145507.246738031 113262.153090915 54057.0234160886 55051.7723998498 65289.1018526497 59505.9444343456 84468.0997036947 89630.9684956843 67476.1500928222 59888.7716733336 85979.4932520959 166027.864063361 143109.140438907 164243.475101454 219515.841343022 94305.2284971105 83278.893333629 82970.2402562682 116811.408689417 89919.5827268002 64966.0160808072 122061.70919155 148528.54714258 127382.681958097 91520.2442056521 145248.773017077 187698.552476911 87247.5878832371 99431.5373863513 43767.4113325365 70264.1210457428 127226.969180304 55736.7652572423 116940.154276698 75999.5115427237 72938.1820739969 93153.4843402719 83818.2072531555 90389.3805572106 124125.598515939 221103.658783805 82967.2300896783 96383.7604251368 128360.342384048 231520.876691277 94276.1753766247 133159.627394411 56588.76789351 80861.0485997637 86873.5186929123 101865.807514857 102043.562163146 69879.3881035131 101784.532513585 108717.141140866 85299.174136881 70969.4514182012 80512.9386464762 91364.0664747759 82398.7301914262 111321.778275488 68882.1790226169 105309.0970215 112494.899719747 71812.6830395181 77320.3952757714 80168.6178370528 96511 45764 27918 17769 94260.930467881 104781.115308254 60041.9859165724 57103.4089717162 59109.2331546212 55826.7214563305 80404.2717591072 hyodeoxycholate 6044.19842025026 nan nan nan nan 5911.0637088036 5731.78080384506 12700.4211167185 13178.375368916 7955.78872106904 8752.92128171962 7307.57702330079 7908.13307621034 5824.37569815623 13105.3139760712 7926.75633699464 6186.42377697478 6732.65895542378 5776.72803306633 9118.87832469929 12030.305810987 5798.72917846323 7488.46888244328 10306.3226956105 5991.86845930755 5100.44764266473 5540.30842968056 8334.11153153934 6106.7911020044 5199.63394272556 7658.04516861676 12742.6388668884 6270.91102752265 8170.18590653887 3707.71051816306 5272.57088222756 11808.6153534652 2940.21079033453 3362.65148336281 3141.1091309711 5053.87119514691 6585.36538081536 5691.83014841802 7430.70153259482 4478.00015420801 5529.04649147042 7471.10346946577 5920.97175731271 7869.23722053476 7893.6792395045 5279.28620011604 8842.05447110573 7263.8931351066 7354.56706078303 7824.56288349882 8306.1180041336 7011.42665480378 4764.38317536339 4609.38532601076 7206.99603860268 15988.4693885847 5065.77917861522 3192.30597494155 7829.55629390415 7364.25827295409 5581.76603909641 5908.97903219667 7706.8892403899 11314.4812462461 3306.71870327404 8358.78992497043 7832.44419690247 nan nan nan nan 6056.45847387894 5956.24665712674 14956.5231864672 14429.8760108606 10558.0975455609 9135.94474447972 7304.35019841306 chenodeoxycholate 16217.8881222355 nan nan nan nan 6546.99875142255 7891.46344897347 29964.271016714 36953.783326623 154624.073907742 148816.090212653 16184.0218058792 19939.287062226 4433.22333962693 4231.34311286165 22849.4568009813 3418.6778374293 53254.1991773781 3554.95869740592 17376.1329524497 3963.82148765648 46168.8163337848 18201.0443904844 12438.8293413975 3521.4904507285 1683.16867953488 2491.63726292237 2131.59464642032 22089.8496755799 2105.76039275715 5475.16626033423 22012.2050039354 18553.3130731534 19566.6923543464 1676.88921720841 6724.1726550347 33211.7620395036 22851.1394358372 5312.74967599081 4660.33924644694 4598.55944745983 2249.62515727654 4380.36850033389 16938.2827668034 35434.3409420255 3304.89516060085 26067.4287655485 113207.254476657 6409.82691599268 5291.54440472071 52513.8283772873 7127.78688479891 7007.55903366256 17258.428978082 19156.4923938393 88088.6977813858 7273.30872040013 19137.0822540259 25516.8926508274 6486.21782429393 3926.90225763172 2545.40745210369 3503.03040295274 23170.0547198292 17873.2997849572 3345.43050179706 5325.96808902334 4895.32564306624 3236.3023690327 13389.0923710318 18196.205676652 18210.7897587668 nan nan nan nan 8577.44756963073 8025.29148474412 35155.1617632926 37679.0148426832 164203.380018472 163488.516795953 21680.4860322047 ursodeoxycholate 41869.9687692451 nan nan nan nan 10991.5261119511 10476.0890980348 21525.259519659 22695.0516910395 576408.976360166 562113.56949247 49007.4617765131 45120.6182109563 12068.3079887766 83617.9444841115 92442.6106581981 7916.37497655903 34249.7867391611 52208.7096617985 27412.4172350097 77845.2098536741 86913.2253206591 46371.4088397588 26620.4701761298 32637.1677963499 34618.566613128 13613.4685055774 10895.1663153191 20261.6941068709 6809.35353475045 14167.4307930078 23169.1486620029 50026.463538757 44802.5091870097 47413.9882933429 18020.8283668864 147422.034189162 13238.7423558171 13417.6006937185 10732.5575355133 17062.6991386047 7418.5949061838 7749.93440668466 51837.9307379729 23217.4262726362 8434.07233531543 75507.8755941252 181830.285673572 14667.124170737 13599.3386441806 27963.2061588961 41628.3526208916 19977.9264393741 50500.7764406001 44674.4296417044 40648.2877863233 14494.9708114426 18388.0597685778 65024.0887785384 23458.8997384033 78559.685661176 31434.7528460811 11977.4314729106 26507.7552325093 48615.9677189131 8556.11546650344 11926.3532966398 10517.5017031973 16646.4134377511 15828.7556483206 49030.2603303989 44409.9084848299 nan nan nan nan 10569.0025101805 10830.759901077 22103.7560308963 23872.5236783083 596997.293437036 593414.779503199 46257.5629209187 deoxycholate 44397.2045928187 nan nan nan nan 30017.3136937877 30912.2133221479 93553.9828503946 97678.338508359 62713.7472700957 63199.0515235313 38608.3193939974 41636.6071346808 27478.7623964609 76146.7988524015 60401.9754525026 30890.1961739147 59698.0431392261 35527.910396636 76152.6791944394 49763.9183838283 49969.8253518558 40022.9165902233 62397.3714647027 30621.9818555902 27217.1291862166 26298.5102406378 31530.2775994284 41585.6926654531 18590.7953585474 38327.1736279944 93871.403274847 44307.7298169237 41851.0925434037 25338.133984204 30218.0976820845 91245.281526562 19919.4939126189 15947.6706530136 14732.6488444272 28719.8311966749 27111.0828155298 21759.88138683 41578.0850326434 42485.1151407109 21033.5370211684 53765.6623407868 84242.2037062357 37043.0398933423 41734.6322166836 58087.9638523396 46808.4254874238 35917.6295593101 42935.3021420686 46364.8295169291 122608.779979739 37579.2880868611 31839.1553637499 28675.555340036 45534.9950518861 101270.885529445 22124.7243536425 18169.1650125084 77119.7164084031 46515.5786091696 24288.1801606612 27682.3817529003 42380.928987477 58767.937327056 29830.5308303569 47773.8852077528 48087.8827220297 nan nan nan nan 32418.6994757697 33147.6127117742 98206.0070690755 97931.1557227657 68892.2793471591 63135.693011839 50162.3495124313 cholate 137662.218952874 nan nan nan nan 91014.1328928606 87676.2631728086 532099.256348331 544244.623009964 802088.572731458 800213.260456753 145259.468905131 152303.209101311 6387.49524784772 9273.98327534026 49822.0990704731 16385.6666891957 850454.900826211 3306.7618859102 67845.7201321627 3440.11528459389 466478.172760621 138439.378513525 52185.5906340185 2777.5889725351 2689.32025405882 10123.3948278515 3448.78915786043 327162.81741212 4507.79267133339 44084.0756660183 129444.907038068 140888.30650312 152369.536039206 2539.62126409713 17605.3264756492 456992.99625789 178791.67532525 17581.7991740425 10950.7218533222 35430.7958146563 1487.84176679289 8937.42241697875 139180.92932247 510174.024116827 4903.80091968443 65044.5119901173 1106587.79917796 26815.2425542771 5617.96052261656 487014.201469874 75541.9838147537 10402.4322203887 117087.283704152 151237.951471113 1195157.78869896 90438.9461370466 113542.85961282 94674.1348278904 19478.6369557197 4482.84812585076 5064.07743097101 7900.51975870336 333059.519695602 121985.759037012 5556.87312972454 28021.5945474296 4325.47066244323 3121.84910236095 74259.0039677034 120964.822858167 149486.937669701 nan nan nan nan 90647.0846598529 91953.7963453524 548464.026801205 549043.348411225 827305.733967799 818738.194150598 151018.003423717 beta-muricholate 132339.298020967 nan nan nan nan 89081.560403385 82904.5860596459 525617.218907368 538218.867610455 779100.938396181 778304.964271065 140269.702262934 146388.531240986 5465.58871723052 8164.01595980006 46888.7377059852 14838.4016249736 826625.716377725 2714.99132225665 65598.8527269397 2565.83778338263 455392.511507916 133830.318079442 45140.1147072183 2461.83222999257 1792.53298111357 8531.77862948281 2843.53458283623 316386.183991622 3803.74872761277 43137.8877674692 125980.395812364 135761.241801405 146182.328409591 1775.09494592402 16190.3476975214 445985.760418263 169725.827618136 16532.8582527927 10608.8655374546 33278.1248564269 1191.53429628753 7785.39265051183 134753.314630185 501623.482414273 4057.63017653186 62568.6152211799 1081450.21889803 24696.814393818 4689.58221327641 474049.373953982 73856.3441573154 9823.02908485389 114245.749592921 145880.662123592 1172937.95313974 88361.9106608056 109617.276496166 89951.682229094 18714.0057966048 3483.21468972615 4590.28940522229 7450.61866058161 324344.540569211 119228.275756974 4843.00393053392 27162.1100391047 3740.4195490036 2559.39304900262 70821.3369623236 118064.58785543 144630.590403588 nan nan nan nan 88469.4979578346 87238.2727135752 542398.210386746 542089.282862637 806296.178224447 798540.452935289 146333.228658852 omega-muricholate 10905.7839561955 nan nan nan nan 8170.80526762002 9919.06946051538 33673.0778913638 38299.141138479 93092.720021008 99267.3020640361 8989.97729144156 12226.8946683392 4655.40283238793 4585.71822407276 4953.50446064333 7489.20414637351 17833.8012927927 1373.74514504165 33079.8330928405 2693.03549629884 9110.70751450042 8171.10461649125 7433.8529428156 3236.27633919203 1858.80574644635 4799.54083467409 7738.61582845762 9813.96603098216 2810.47957644263 11290.5814753704 22364.1205245322 8879.60855693717 11450.7535096973 833.676020904198 4868.65706930239 8216.90096541782 6550.14957334108 3301.78265292932 2734.21531309952 3790.23856334422 5046.04290723445 5658.15411026506 8897.46456507521 33998.4194069382 6203.62665362172 5140.93716130467 16611.397381936 5296.69284985989 7393.47562275554 18393.2824080963 9513.73367552591 8150.86249084883 10753.4532417689 11042.2092666033 50932.0544008831 13532.7900649256 8993.56868263883 4796.25042676133 8378.9716216755 3185.84783157752 698.887181228925 4224.29847688429 18362.8378932849 11838.0077307194 5741.50801416429 9868.80535133264 8528.04464409713 4974.04428596833 6904.48822766854 11652.9055574263 10784.7185718252 nan nan nan nan 10967.532785063 10496.7689851602 40260.1327970003 35704.5393263535 103952.290955544 99278.7059871713 12350.4419821026 alpha-muricholate 37999.2998499535 nan nan nan nan 38199.3309975272 42993.3382293449 97902.6987420559 111995.36668941 269485.273620673 262027.266135606 33013.7532195349 42006.2538304565 15280.2230025324 12087.8303189432 14049.341548723 43592.6598687413 75844.0095233224 3158.82267712086 132199.013899273 7832.0619258172 25939.4710747982 31311.0619181907 35981.9470344469 10472.801362464 6327.10527932156 24270.2457772557 36474.8410834739 44665.4123916467 18271.4640807754 50000.15339431 117609.615798785 35099.1165956476 47061.7474058461 2451.76632928528 30350.3602848544 20902.5880395293 20415.2547601231 18137.2222498987 15910.2656629282 17618.3139210248 24341.6077138198 36192.2228771649 30126.3705354532 64566.2378315809 30618.1892022355 11172.0856231201 48557.0516552561 36566.406151763 44022.6869720587 66164.6058731698 35956.5526423249 44825.1145169331 38278.0736849003 39754.6099162125 137437.119677678 32362.1488563659 25760.4917357443 9554.78487108743 54184.4071916221 7636.42410658595 1395.54426193564 18453.369232269 72708.7601567813 38807.5802359344 28377.8562955809 29619.9301064104 33904.5143025781 33034.3200191027 33851.2208515704 41332.1501283954 43917.2621100834 nan nan nan nan 44290.7147086179 43912.7865707945 109328.365289609 111300.261967069 285920.516365903 291406.050996785 42274.520435248 glycodeoxycholate 8540.03552654325 nan nan nan nan 10166.7947801865 6437.3941025333 7233.16530785304 7789.17743593557 29475.0855278391 27280.6435314062 12193.0409651855 10194.8830316747 2966.93368620103 4890.30773105279 8459.09145606268 14456.6748108847 9591.20733997639 5611.87608817192 11861.3371157111 5060.61225777811 9258.92871870038 10858.2201533593 7454.48213367476 4120.64063670986 4191.99055310331 17395.6913755141 5849.58030940145 9603.66974973377 5367.39628234106 8337.22790899366 60959.9671129906 11089.04093984 9319.02126963212 5176.21657135949 4585.30719095134 14901.6045404635 4493.12530318849 4150.89426756911 4709.05566828414 6236.40596823679 4676.47524568033 30293.8664598687 12773.28498648 6546.08782908358 4490.2084664217 4597.6759850002 9188.96844956308 19194.9400783361 4527.11008349276 10008.4602335345 9501.22564901924 5878.41480856269 8468.62992903346 12091.3786804715 12997.8665858676 5471.74549575796 4117.35612799224 4660.386875547 9164.97699045184 4601.79027151365 3371.05282369711 4999.21689776582 7545.25653653033 9420.53195842165 5009.43061458027 5174.19365254364 9681.31812504373 6031.39416459362 5231.91635112853 8400.19284699835 10738.917411364 nan nan nan nan 7266.42573224995 7369.78836902576 6614.03844226431 5882.61154299868 27444.0453855528 26288.7079043156 12513.0594053851 glycochenodeoxycholate 10406.2686307268 nan nan nan nan 17155.9770270738 9687.46247008909 7528.89628528349 6162.69093724538 27916.7949545265 27772.8784477103 12840.7166714831 10044.3192917877 3456.25488526423 6153.85110928201 14069.8443529561 5038.0516131482 25522.4791796069 5385.82162481372 10564.1459937791 5004.72697155536 15363.8355082113 11535.5150738164 9515.35168102927 3790.71362588342 3361.4837010996 8285.61165684153 4724.58457201741 10870.6268829001 3584.9214239264 6211.82990364177 17025.2184906942 11918.3418415603 10085.9464985079 3360.75045132578 10877.1578857336 20153.9057857905 15210.5735816743 11287.7919886094 20200.7430129938 9536.16790614397 3202.53499725963 7484.43163315382 12907.2490068327 8586.56291529829 6196.80099956017 8211.30146162178 12692.2689827573 7768.57343674512 5126.38940725235 18139.7746107247 5728.41659597649 10469.0452751455 4510.27549151455 12376.6599692226 20746.4804845736 3744.18084108389 8249.35087696573 9088.86104471224 12744.3666011235 4026.32510117749 4654.20277813511 11545.2810274839 10833.8866019307 4587.07206758148 3235.58963859733 4891.21494889137 5345.05420255485 5215.68083005593 6873.62549007052 5051.15648740646 9304.72321484869 nan nan nan nan 8052.57334108991 8005.59444432362 6107.92396595382 5310.61308981864 24939.5754874493 28409.5696888784 11306.2970465477 glycocholate 151774.189978174 nan nan nan nan 84011.2326845227 114021.177173317 61120.6135080093 63535.2420519924 206287.816008897 209241.177079751 149137.265704205 170577.593714365 10409.2715016314 67563.4849994094 140796.981952024 65257.1787447442 436516.348644422 18133.2263424453 151410.511915629 24360.672516751 200522.610295262 138926.456350916 136695.793178084 18923.7524769247 27354.9770230107 192724.605432364 51127.3262789528 165140.364275591 82749.5854350118 257181.43981124 399410.080448128 138510.054010144 159958.218258541 17154.487353221 183306.450058886 432402.537824801 195971.067838492 204122.979084573 531832.535077938 331544.424494847 22337.7608833307 213025.068877758 142274.638941847 123779.10983567 151285.45761461 244522.927602427 195016.380279258 89730.0813249603 14330.6029858982 308236.209764334 50946.8408514452 229722.715429457 155405.667377075 164415.384627607 405702.183328277 37078.9856770986 120066.570464234 147833.47786474 376635.116712519 18470.8464908477 55959.5223777626 352930.530277196 346911.346102657 167522.873768302 19643.8288307193 40783.9652622015 47264.7330526804 15027.1813116741 172992.27892291 157694.726090466 170342.500221695 nan nan nan nan 88814.1891775945 87121.8990917287 66506.0785147369 62819.7458765051 208959.22418932 206731.627075918 171278.977902673 glycohyocholate 155049.304001477 nan nan nan nan 87477.7536154161 93977.5188223885 60935.4959430804 63839.3264637827 200897.573342808 206352.549335851 149506.702960608 177889.938757554 10445.1120977193 67277.1447188755 143021.972242453 64966.6538272308 433374.033869629 17899.5534459203 149785.516462383 24087.0153300601 199423.042146961 139973.379129904 138438.789040809 18395.9904893026 26923.3442279557 191994.325419277 52701.180612927 166141.906850014 82633.2691596514 257590.056851288 399607.46720108 138785.321875409 162241.518082312 16448.1261092648 185043.097012707 427892.649537049 198536.084394103 201465.372710331 531961.599584982 328283.207251392 22651.8259829297 212616.808748224 143633.316487356 125205.031169253 149932.738905681 245763.149774192 197602.004637086 89200.4120399743 14210.1777507226 306973.607539688 50777.5361934667 230715.502160686 164466.612000259 167889.384408068 404540.584111242 37316.214647361 119761.266909263 149516.021342911 374710.310344893 20596.0544771405 58230.1471561403 350874.632008338 343719.370484969 169401.431711749 19020.8499552822 40561.6666645033 47196.6176801237 15132.2297654433 172022.618407862 160175.960482662 174167.780430479 nan nan nan nan 90795.7364786024 88705.9336206693 65257.961175635 62347.8708534245 209254.18450456 207645.88960575 176012.220440808 tauro-beta-muricholate 177107.631096776 nan nan nan nan 295970.201216592 291878.426602268 64092.044053749 71557.1311653871 17200.3861675345 15715.7348787781 185522.182239103 179720.999801613 164316.031726642 122344.029511714 116401.711583843 99478.7709027941 190403.451876793 99619.0468638316 325273.296456412 354995.378886661 78718.3168599625 185516.196617847 36580.4563887369 106442.133092005 95620.8543469676 80263.9838025213 574685.521968008 54324.5666272357 150996.718753258 566552.472432088 167043.703230875 185215.21234944 184808.153038206 51196.8639281584 69742.9516631992 178426.156880259 92174.2893878755 53707.4501235532 118407.934465895 84932.9357490768 343340.50240168 60696.0363662493 185689.606076441 195646.019218363 771908.237124798 140973.426692501 82863.2760782659 54944.9577827835 495390.508329071 113405.491170207 146438.881073499 334052.73185505 188344.136750294 191403.763864133 1077773.80538986 459997.562388172 414295.835398814 53495.7629728839 126484.928741623 80417.5698378827 65541.0333948818 94415.1116842205 182890.516731505 193513.889038063 185509.552938119 229103.885138493 78247.0587488601 153946.183860174 209134.276911587 186558.5395396 196518.067746868 nan nan nan nan 327993.141799644 332518.231787748 73374.8412699794 75542.3001019982 15441.4277372685 15835.5886892199 195150.148798892 tauro-alpha-muricholate + tauro-beta-muricholiate 283234.167022548 nan nan nan nan 375467.717012477 372929.845346768 127078.751770497 127352.457962957 51535.1717071759 46961.5277365349 296483.140438118 296114.173146848 246816.045173902 228981.261256949 299480.814393206 157815.634088839 414497.427300125 167362.686626838 475209.231036146 468309.485722618 245690.685825223 296469.787448575 105511.556462884 171453.770476913 147473.073637367 145980.258701964 722108.847050736 142372.266139095 212917.542889447 722391.739914999 280523.667747071 304876.663575697 300918.803040049 91162.3716130997 195187.911729714 378336.968647645 215922.626820093 180762.251192584 303064.679813088 196297.779988144 451198.523137054 98203.3884704139 298058.924874867 286760.525221028 982319.195789964 330494.576539519 256395.099365039 110105.903606644 659908.470918942 284470.826836729 211506.274516936 551572.471591279 324898.557303536 315060.759696511 1715000.52018552 597927.245678887 646773.136625135 154201.046410268 297550.904170184 159908.206853177 129594.393778891 228187.485940237 376936.294564204 328638.788786107 247516.408938624 325637.73844978 149622.209150436 223583.911427713 426589.111105584 317083.472261812 319868.058332168 nan nan nan nan 432069.585570292 425122.258026156 138125.100960735 145214.730362567 51572.0386602394 51720.0161569379 325844.436346777 taurohyocoholate 283421.864186359 nan nan nan nan 374670.326138906 370814.408603587 127023.279500796 132099.617602549 51573.8358451218 46963.631724068 296904.407621844 296056.216014643 247796.367440906 229055.114268159 299624.735868392 158287.809251594 414724.270959911 167557.775823646 475614.527214026 472866.91259855 245870.983340366 296989.644243046 105692.668682195 171803.778798308 147925.112750559 146441.322124507 723224.290037168 142472.679301123 213077.890755966 722569.465710244 280595.734667643 304876.663575697 301017.299847668 91229.9540500653 201046.825411643 378361.38906091 216031.206283916 180962.199012902 303358.99319761 196801.61856254 451462.257800518 98526.1202135022 298407.061892957 287035.378878376 982536.512593727 330661.050112419 257276.531535075 110610.966551181 660808.234828336 284774.480415062 211968.122756411 552405.095356418 325013.991405988 314743.572034434 1716940.59809766 598848.384067995 647084.106085384 154433.632023962 297923.228008322 159976.630960035 129916.312956657 228580.748657835 377908.894577553 328638.788786107 247730.347999872 325765.352266371 149829.527819577 223843.338832169 426667.902217481 317149.107000205 320131.477759646 nan nan nan nan 429914.874966695 423275.778813989 139706.649278655 147011.366924728 51841.0457003811 52360.667566564 325984.649676007 tauro-alpha-muricholate 94886.8884891716 nan nan nan nan 69219.464754135 72326.3857955704 50748.9086621998 54673.0838578522 27408.7496289317 25510.3228424212 99091.8575468386 99970.9690952605 61901.5626928933 85982.2822276774 151433.956463778 40493.6122987793 193575.023045381 51820.0259879182 128540.166589903 97923.3816239823 136160.472561629 98533.5558808914 64250.6127785823 54281.2599476579 38689.9652042096 53399.144517755 119482.323305171 71594.5845255026 44423.7923704502 137989.942728638 92924.9950385199 106133.267119607 104919.201503504 26337.0868806014 108044.129358334 176093.476534965 103883.670773608 113909.54044215 165534.299175168 94672.0940939103 86696.2035155942 30719.7724694668 99761.4962072303 69633.396201404 173936.380340911 155256.223042645 147805.90055225 37376.8395931881 127411.44461621 157827.97101672 52763.5009438787 191008.827379203 104527.641092811 111811.217125653 593313.776466188 111817.778601063 221866.416472971 81923.7271757611 155121.259648393 71114.0295585711 57650.2702933603 124483.679850139 171715.496262094 103032.68468897 46844.8949655215 79272.1758636345 51901.3061970854 60311.4213804579 199072.759855339 105361.189348036 104442.215570949 nan nan nan nan 84313.6734114616 87591.0685654001 57185.4012053146 63171.5413761391 31614.1521722451 32044.2283233338 107600.327439398 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name formula mz neutral_mass refmet_name rt lactate C3 H6 O3 89.024724 90.032 Lactic acid 1.08 2-hydroxybutyrate C4 H8 O3 103.040224 104.0475 2-Hydroxybutyric acid 1.87 3-hydroxybutyrate C4 H8 O3 103.040324 104.0476 3-Hydroxybutyric acid 2.16 serine C3 H7 N O3 104.035524 105.0428 Serine 0.59 maleate C4 H4 O4 115.003824 116.0111 Maleic acid 0.74 succinate C4 H6 O4 117.017624 118.0249 Succinic acid 1.6 threonine C4 H9 N O3 118.050824 119.0581 Threonine 0.63 taurine C2 H7 N O3 S 124.008024 125.0153 Taurine 0.61 3-methyl-2-oxovalerate C6 H10 O3 129.055224 130.0625 3-Methyl-2-oxovaleric acid 4.27 ketoleucine C6 H10 O3 129.055624 130.0629 Ketoleucine 4.5 glutarate C5 H8 O4 131.036924 132.0442 Glutaric acid 2.67 aspartate C4 H7 N O4 132.030524 133.0378 Aspartic acid 0.6 malate C4 H6 O5 133.014324 134.0216 Malic acid 0.84 glutamine C5 H10 N2 O3 145.062024 146.0693 Glutamine 0.61 glutamate C5 H9 N O4 146.046024 147.0533 Glutamic acid 0.63 histidine C6 H9 N3 O2 154.062224 155.0695 Histidine 0.59 FA(8:0-OH) C8 H16 O3 159.102524 160.1098 Hydroxyoctanoic acid 7.19 S-allylcysteine C6 H11 N O2 S 160.043724 161.051 S-Allylcysteine 2.4 phenylalanine C9 H11 N O2 164.070924 165.0782 Phenylalanine 2.92 phenyllactate C9 H10 O3 165.055024 166.0623 Phenyllactic acid 5.35 urate C5 H4 N4 O3 167.021124 168.0284 Uric acid 1.24 FA(10:0) C10 H20 O2 171.138124 172.1454 Capric acid 9.71 N-acetylleucine C8 H15 N O3 172.097724 173.105 N-Acetylleucine 5.42 cis-aconitate C6 H6 O6 173.007924 174.0152 cis-Aconitic acid 1.2 FA(8:0-COOH) C8 H14 O4 173.081724 174.089 Suberic acid 6.28 hippurate C9 H9 N O3 178.050624 179.0579 Hippuric acid 4.34 tyrosine C9 H11 N O3 180.064924 181.0722 Tyrosine 1.66 hydroxyphenyllactic acid C9 H10 O4 181.050424 182.0577 Hydroxyphenyllactic acid 3.77 indoleacrylate C11 H9 N O2 186.056024 187.0633 Indoleacrylic acid 3.59 FA(9:0-COOH) C9 H16 O4 187.097524 188.1048 Azelaic acid 6.69 FA(10:0-OH) C10 H20 O3 187.133624 188.1409 Hydroxydecanoic acid 8.77 kynurenate C10 H7 N O3 188.035124 189.0424 Kynurenic acid 4.35 hydroxyindole acetate C10 H9 N O3 190.050224 191.0575 5-Hydroxyindoleacetic acid 4.97 citrate C6 H8 O7 191.019724 192.027 Citric acid 1.17 FA(12:0) C12 H24 O2 199.170124 200.1774 Lauric acid 10.75 FA(10:0-COOH) C10 H18 O4 201.112924 202.1202 Sebacic acid 7.48 tryptophan C11 H12 N2 O2 203.082724 204.09 Tryptophan 3.59 indole lactate C11 H11 N O3 204.066024 205.0733 Indolelactic acid 5.48 N-acetylphenylalanine C11 H13 N O3 206.081924 207.0892 N-Acetylphenylalanine 5.61 FA(11:0-COOH) C11 H20 O4 215.128724 216.136 Undecanedioic acid 8.16 FA(12:0-OH) C12 H24 O3 215.164524 216.1718 Hydroxydodecanoic acid 9.82 FA(14:2) C14 H24 O2 223.169824 224.1771 Tetradecadienoic acid 10.68 FA(14:1) C14 H26 O2 225.185624 226.1929 Myristoleic acid 10.94 FA(14:0) C14 H28 O2 227.201524 228.2088 Myristic acid 11.25 FA(15:0) C15 H30 O2 241.217324 242.2246 Pentadecylic acid 11.45 uridine C9 H12 N2 O6 243.062224 244.0695 Uridine 1.85 FA(14:0-OH) C14 H28 O3 243.195924 244.2032 Hydroxytetradecanoic acid 10.56 FA(16:1) C16 H30 O2 253.217824 254.2251 Palmitoleic acid 11.37 FA(16:0) C16 H32 O2 255.233524 256.2408 Palmitic acid 11.64 gamma-glutamylisoleucine C11 H20 N2 O5 259.129424 260.1367 gamma-Glutamylisoleucine 4 gamma-glutamylleucine C11 H20 N2 O5 259.129624 260.1369 gamma-Glutamylleucine 4.16 FA(17:0) C17 H34 O2 269.248824 270.2561 Margaric acid 11.83 FA(16:0-OH) C16 H32 O3 271.227124 272.2344 Hydroxyhexadecanoic acid 11.24 FA(18:4) C18 H28 O2 275.201124 276.2084 Octadecatetraenoic acid 11.09 FA(18:3) C18 H30 O2 277.217624 278.2249 Octadecatrienoic acid 11.3 FA(18:2) C18 H32 O2 279.233424 280.2407 Octadecadienoic acid 11.51 FA(18:1) C18 H34 O2 281.249224 282.2565 Oleic acid 11.73 xanthosine C10 H12 N4 O6 283.067824 284.0751 Xanthosine 2.8 FA(18:0) C18 H36 O2 283.264824 284.2721 Stearic acid 12.02 FA(16:0-COOH) C16 H30 O4 285.205924 286.2132 Heptadecanedioic acid 10.35 FA(19:1) C19 H36 O2 295.264424 296.2717 Nonadecenoic acid 11.91 retinoate C20 H28 O2 299.201424 300.2087 Retinoic acid 11.12 FA(20:5(5Z,8Z,11Z,14Z,17Z))) C20 H30 O2 301.217524 302.2248 EPA 11.29 FA(20:4) C20 H32 O2 303.233424 304.2407 Eicosatetraenoic acid 11.48 FA(20:3) C20 H34 O2 305.249024 306.2563 Eicosatrienoic acid 11.69 FA(20:2) C20 H36 O2 307.264824 308.2721 Eicosadienoic acid 11.85 FA(20:1) C20 H38 O2 309.280424 310.2877 Eicosenoic acid 12.1 FA(20:0) C20 H40 O2 311.295224 312.3025 Arachidic acid 12.47 FA(22:6(4Z,7Z,10Z,16Z,19Z)) C22 H32 O2 327.233424 328.2407 DHA 11.46 FA(22:5) C22 H34 O2 329.248924 330.2562 Docosapentaenoic acid 11.65 FA(22:4) C22 H36 O2 331.264724 332.272 Docosatetraenoic acid 11.77 FA(22:3) C22 H38 O2 333.279524 334.2868 Docosatrienoic acid 11.99 FA(22:0) C22 H44 O2 339.326324 340.3336 Behenic acid 13.02 AMP C10 H14 N5 O7 P 346.055924 347.0632 AMP 1.16 FA(24:1) C24 H46 O2 365.342324 366.3496 Tetracosenoic acid 13.1 FA(24:0) C24 H48 O2 367.357624 368.3649 Lignoceric acid 13.74 sphingosine-1P (C18) C18 H38 N O5 P 378.241124 379.2484 Sphingosine 1-phosphate 10.67 hyodeoxycholate C24 H40 O4 391.283124 392.2904 Hyodeoxycholic acid 10.12 chenodeoxycholate C24 H40 O4 391.283324 392.2906 Chenodeoxycholic acid 10.61 ursodeoxycholate C24 H40 O4 391.283524 392.2908 Ursodeoxycholic acid 9.98 deoxycholate C24 H40 O4 391.284224 392.2915 Deoxycholic acid 10.67 cholate C24 H40 O5 407.278624 408.2859 Cholic acid 10.1 beta-muricholate C24 H40 O5 407.278724 408.286 beta-Muricholic acid 10.1 omega-muricholate C24 H40 O5 407.278924 408.2862 omega-Muricholic acid 9.45 alpha-muricholate C24 H40 O5 407.279524 408.2868 alpha-Muricholic acid 9.37 glycodeoxycholate C26 H43 N O5 448.304724 449.312 Glycodeoxycholic acid 10.2 glycochenodeoxycholate C26 H43 N O5 448.304924 449.3122 Glycochenodeoxycholic acid 10.06 glycocholate C26 H43 N O6 464.300224 465.3075 Glycocholic acid 9.56 glycohyocholate C26 H43 N O6 464.300324 465.3076 Glycohyocholic acid 9.56 tauro-beta-muricholate C26 H45 N O7 S 514.282524 515.2898 Tauro-beta-muricholic acid 8.89 tauro-alpha-muricholate + tauro-beta-muricholiate C26 H45 N O7 S 514.282924 515.2902 Tauromuricholic acid 8.88 taurohyocoholate C26 H45 N O7 S 514.282924 515.2902 Taurohyocholic acid 8.88 tauro-alpha-muricholate C26 H45 N O7 S 514.283824 515.2911 Tauro-alpha-muricholic acid 8.79 alanine-13C3 - 91.050624 - - 0.61 aspartate-13C4 - 136.043924 - - 0.6 glutamate-13C5 - 151.062624 - - 0.64 glutamine-13C5 - 150.078424 - - 0.61 histidine-13C6 - 160.082624 - - 0.59 serine-13C3 - 107.045724 - - 0.59 lactate-13C3 - 92.034524 - - 1.07 lysine-13C6 - 151.118024 - - 0.53 malate-13C4 - 137.028824 - - 0.75 threonine-13C4 - 122.064824 - - 0.62 asparagine-15N2 - 133.036924 - - 0.62 valine-13C5 - 121.088524 - - 0.95 citric acid-13C6 - 197.040324 - - 1.18 tyrosine-13C9 - 189.095124 - - 1.66 isoleucine-13C6 - 136.107524 - - 1.82 isoleucine-13C6+leucine-13C6 - 136.107524 - - 1.95 leucine-13C6 - 136.107524 - - 1.95 phenylalanine-13C9 - 173.100524 - - 2.92 tryptophan-15N2 - 205.076824 - - 3.59 anthranilic acid-15N - 137.036324 - - 4.77 gibberellic acid - 345.135124 - - 5.71 epibrassinolide+HCOOH - 525.343524 - - 9.86 METABOLITES_END #END