#METABOLOMICS WORKBENCH efahy_20230425_000060 DATATRACK_ID:3957 STUDY_ID:ST002638 ANALYSIS_ID:AN004310 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 Hippocampus ST:STUDY_TITLE 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=20191201-EX00979-A003-IN0028-CS00000MP-01-N.zip SUBJECT_SAMPLE_FACTORS - CS00000MP-02 Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- raw_file=20191201-EX00979-A003-IN0028-CS00000MP-02-N.zip SUBJECT_SAMPLE_FACTORS - CS00000MP-03 Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- 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raw_file=20191201-EX00979-A003-IN0028-S00042176-90578015206-N.zip SUBJECT_SAMPLE_FACTORS 8904857C-2073-4BBA-AC7C-1EC239E5BFF7 90581015206 Group:Training | Timepoint:2 weeks of training | Sex:Female raw_file=20191201-EX00979-A003-IN0028-S00042177-90581015206-N.zip SUBJECT_SAMPLE_FACTORS 1F9BD644-303F-43E7-94BE-FF6654306F5E 90585015206 Group:Training | Timepoint:2 weeks of training | Sex:Female raw_file=20191201-EX00979-A003-IN0028-S00042178-90585015206-N.zip SUBJECT_SAMPLE_FACTORS 0409BED3-F9FE-4C06-9920-74F5E5CA04A3 90587015206 Group:Training | Timepoint:2 weeks of training | Sex:Female raw_file=20191201-EX00979-A003-IN0028-S00042179-90587015206-N.zip #COLLECTION CO:SAMPLE_TYPE Hippocampus #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 ST002638_AN004310_results.txt UNITS:peak area Has m/z:Yes Has RT:Yes RT units:Minutes #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples CS00000MP-01 CS00000SB-02 CS00000SB-03 CS00000PB-01 CS00000PB-02 CSMR80012-01 CSMR80012-02 CSMR80013-01 CSMR80013-02 CS0UMRA01-01 CS0UMRA01-02 CS0000OP0-01 CS00000MP-02 CS000QCMP-01 90421015206 90218015206 90576015206 90267015206 90292015206 90217015206 90416015206 90252015206 90254015206 CS0000OP0-02 CS00000MP-03 90266015206 90422015206 90587015206 90441015206 90585015206 90258015206 90449015206 90439015206 90567015206 CS0000OP0-03 CS00000MP-04 CS000QCMP-02 90259015206 90248015206 90430015206 90239015206 90281015206 90420015206 90578015206 90283015206 90225015206 CS0000OP0-04 CS00000MP-05 90571015206 90423015206 90222015206 90410015206 90232015206 90251015206 90426015206 90229015206 90223015206 CS0000OP0-05 CS00000MP-06 CS000QCMP-03 90444015206 90289015206 90227015206 90280015206 90237015206 90245015206 90265015206 90560015206 90559015206 CS0000OP0-06 CS00000MP-07 90581015206 90450015206 90412015206 90564015206 CS000QCMP-04 CS0000OP0-07 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 238317.542235687 nan nan 8562.278289 6885.566896 589968.360892024 559229.829437244 547571.08743625 532470.410208614 441919.421475988 451136.665433845 57180.8806062865 236922.229919799 241527.96912832 258963.121702072 248069.408770517 273720.478560851 227378.105329559 237736.550476336 315229.636711991 245918.113028298 203559.894498738 278215.959644757 59029.2585615876 231384.328009798 203325.605864299 259422.1849024 219211.541545686 256869.282534425 217886.684446304 204166.107268181 242261.319211773 217559.808187645 194779.705317772 54543.9549672747 221963.033237046 226133.762190052 202689.811224724 200345.841873024 206480.916194639 229088.765678637 232203.321601856 216890.394708416 223543.166083984 227810.706524202 245723.446616785 55765.0832581989 222922.191792467 226733.779986566 235601.3382761 241034.914927618 223560.487367985 267182.246668968 247844.136882221 231483.238794736 265344.317393737 248329.269807521 60432.8021334557 233927.731297326 264981.416343928 233292.149208627 244313.718352972 279255.57548597 249382.880067485 228389.147208043 274629.444356222 273579.446556782 253046.190313519 269696.846027426 60617.0830445403 242186.483788453 232961.454421285 241456.195141518 247706.90709861 212296.368107723 255105.990851985 63169.5036568103 250350.083515456 8282.434293 10480.5513 nan nan 595622.862069116 587017.757843747 558207.636183241 553199.744451248 462986.74498176 455987.538166655 232771.801751578 3-hydroxybutyrate 37296.8093818773 nan nan nan nan 18354.3204471829 16700.4500126427 14104.2383315499 12375.6017764646 10535.1658696729 10218.0160956644 20837.7980634454 40478.021441881 37565.5215733083 26387.2561444433 28284.9145879288 74285.2883886675 26603.7595734074 24274.1770242278 25381.2274264394 36426.7301211314 61114.8094897234 50365.2715727641 18247.3812877966 39275.951920914 44078.094004704 23287.4556905516 59964.9796092668 18853.0304332844 55095.8991748962 32516.5988950215 23433.5048235827 25737.7284970204 49722.160851931 18297.3611349265 35414.772854923 37950.0297643828 22290.5452456593 48799.3713493195 24656.8468179707 23373.6309830984 22462.020894975 35107.7995488614 56109.0685664776 26331.7999550022 22537.2874366118 18932.2452841757 37980.6668096593 44435.7579691924 20693.4212748715 26349.3837887271 47301.6348741438 23590.2604663113 57472.7410338395 24725.6094090118 28417.2204174852 22736.3024858668 19722.0168431285 38299.0200347608 36717.7648083685 31543.5503403453 27282.4342958957 20071.5725058113 25274.8898594458 20570.2395852105 73491.7143748781 25794.4267900287 39896.7213270192 68036.3322660665 18408.6871636231 37641.5504174476 60965.008007573 23922.0676374526 24069.8144399074 58868.8143447034 38691.5638086252 19470.0027449625 35842.7850771886 nan nan nan nan 18083.1991496998 17248.7209204805 13882.9105422232 12642.2620145464 12193.4219034676 10354.5172799767 38559.9303295695 2-hydroxybutyrate 18585.907932181 nan nan nan nan 35421.1642971471 37751.5004165775 49575.2420138709 49527.9081214548 9241.50694049614 10124.890698279 8279.28875094852 21249.836889721 18589.2055951823 20412.0419920118 19509.9042994679 31889.2999247194 13885.3554823868 14116.2955699193 48651.2972854595 12937.2347697319 26559.5277495708 19648.5315560862 9093.64400470743 18144.0331125961 14171.4759187329 21152.3885360717 19343.6259999637 18433.7619164415 27655.43073065 10888.5932799753 18552.8912126529 14945.9703441757 12547.8083729898 9354.49383890937 19918.6853642111 22807.0310874576 11416.1576136339 13908.9206480392 10955.477147462 20469.7698185736 12094.0784051442 11741.3402102328 18874.5163745798 19290.1792016525 18567.757047761 10091.5728019738 20623.5776886615 18150.9223216995 14735.5347118001 15582.4911171698 20563.7511858821 19688.4489009984 26852.7252906537 10880.9977323289 21651.7042708896 13848.7594919578 10477.4151476139 19143.6050015428 17311.9337686904 13201.0359325456 14894.6669830865 13843.6227500669 9107.17990244496 14258.6293553 24114.6505236898 18393.0356583916 17106.5125701483 23239.1894083231 11311.6168373499 18380.7533203165 25567.7743533605 12108.5374755317 10324.2820609896 18503.5362748545 23167.7499827298 9680.31831524443 18341.452959832 nan nan nan nan 39032.8755141371 37935.2756823176 51390.7547695703 47355.1193153463 9381.37114663754 9404.52871053753 22647.5250673683 serine 28981.7296883611 366.3757121 250.0315276 906.0296006 1270.822963 24984.7784185804 26296.2074221654 26834.5202813796 26215.6078661906 26558.0795904561 24503.1058230755 32387.9125994856 29084.111064837 27644.9426333258 28633.7636746666 33444.1838305877 32940.6923743286 33774.7782820483 30959.455330857 28363.9566496653 32162.0738365624 32047.8213601472 33136.7510467944 31156.2190282285 27642.0786765552 30026.4214547476 34356.4894703954 33769.5642663734 34309.3244875357 32991.1786706614 33196.66741293 33312.631394479 29369.3898891647 31361.8112086534 28797.8458175264 29192.5802853228 27895.5573869155 33342.5208455105 32371.8325635671 32253.8041019278 25933.8747560049 35135.784578248 34867.1939406483 29771.697087863 34250.7660716393 32101.4299876461 31020.9071391696 26511.3666504899 32729.8124193241 31965.000908854 34179.2954023835 31443.5337757338 29518.2637163978 32473.2520619353 29556.0427637013 31159.00527308 28461.7354128713 30015.3900788334 25285.4962039251 28227.7759002333 32088.4149677052 30028.2803812009 27665.6266063343 31034.1168781656 30729.5476657441 30436.5808470439 33711.4821672208 35662.9010950322 28706.386229566 32642.3342617643 26042.4051182297 32717.0656032332 33369.1563533226 33806.7432113331 33835.5677675791 28172.6091462214 33632.9313874334 27353.7053996297 1474.502026 798.3992081 217.5986062 361.1122732 26479.4076245046 24581.0110266259 27243.9271736366 26689.3700995264 25095.9780152617 26290.8355966178 28122.1270080861 maleate 2848176.53219612 nan nan nan nan 158779.681618314 154244.728922133 113866.221050392 116831.206606502 86000.7333142684 94068.7468703816 990560.527377072 2963049.25345689 2939348.4266622 4637264.65140885 5112988.50123079 5053791.41661226 5054143.86154582 4367329.43099285 3654381.23524557 4108593.51883013 4430754.63313548 4255349.37140818 1032775.99402895 2807205.02447483 3829062.50670198 4644108.9239018 3533913.81915254 4050052.00324842 4591320.30242856 4822647.22879449 4301247.61578352 4087325.35946359 3646371.20373923 1169811.24844498 2892948.68972448 3103663.59514869 4573321.80995556 3791555.64607243 4022214.57964503 4723762.60006622 4417980.68470288 4142125.00057677 2564732.17841925 4233883.27648624 4836147.31388369 1169845.64322767 2834048.20045232 4959678.47986377 4341455.21004063 4857760.12100654 4260525.65481208 3963746.93536519 4059393.85734653 3687518.10021041 4187188.08918644 4142457.42143937 1000398.6684116 2808082.07272604 3004101.28252269 4685673.00970758 4704702.85593368 3842236.80641869 4953452.89049434 4879927.63240961 3988516.18815957 3660486.33904175 3720359.85768813 4699497.4979643 1028916.91641742 2852421.93855669 4717480.5070581 4169407.03388987 4279948.22709777 4009639.62899295 2701702.19569376 1069762.57655197 2705769.91422326 nan nan nan nan 151482.776847529 149796.171502566 103770.61704824 107897.791197163 76723.8467403262 73732.7351462843 2791755.00423222 succinate 402461.73576711 nan nan nan nan 89483.3622099904 87039.6245055474 46146.0222925805 41336.3964107493 70659.1597591007 70765.5788295282 93431.4274960133 351748.024254824 350632.371468121 400930.596296873 397302.362702099 381163.496213902 365268.096306433 359000.568883224 408678.757633258 365072.697620448 382889.68294032 315298.500439741 99225.4685327591 336500.109241309 323650.319593973 406395.597774866 308767.512400975 364514.308869916 354582.485414069 359945.847040729 345268.797723786 345128.491198257 312227.869312276 106554.279923493 360737.48880725 374762.659085136 405569.029831027 338796.880181702 378884.352425234 429033.182758989 367822.257255655 360463.628761041 327849.467416373 360275.656860087 360004.190986633 106956.115676233 378323.346442683 367698.11706432 376080.669297943 378530.68457262 377174.333172661 360518.899313449 380048.699049853 370653.515161234 382716.038018629 388141.455754204 98417.7477025798 348267.681293229 339198.538287683 384629.343963917 373419.613458459 428564.17241934 351671.464353215 376358.01177627 370534.087841536 367250.155644079 363429.112335999 402612.49980309 96274.4627641281 337431.085908842 387921.148336319 356052.060078555 372270.793837442 342385.016684112 366907.518156891 82044.0350779313 335068.81815885 nan nan nan nan 86227.1854237877 87167.1457044536 43877.6137550969 45351.4110256108 71650.4966044617 70557.9501682492 361954.365955538 threonine 4121.56551622644 nan nan nan nan 20621.9039107116 19555.3566391057 21127.4478826311 23792.7310470759 22020.3221682983 21631.531888462 6559.16304975974 3989.32327572174 3606.84512644764 4214.87079011703 4053.64613608127 4350.40619089868 4607.32070998439 3153.51160850551 3487.52718584642 2386.17254247217 4093.38807067459 4480.74421948778 6913.79734344813 3830.67087381776 3552.48215426711 4264.83913681046 5230.80281121464 4334.47571727261 4023.20455074563 4420.88898298163 2942.01923514679 2829.25310903936 3349.07853377936 6553.04482140485 3940.12449738645 3142.69444792467 4331.62999090502 3576.06627692342 3144.45571558926 3113.89875574479 4115.87004092693 4665.05601625347 2521.95081324391 4050.39205778621 3712.25732288298 7200.00040802875 3858.59632989729 4557.71909713582 3427.27191714501 3667.18634190705 4006.53821581018 3989.88823615055 3441.00210982649 4067.90255164437 5306.51360492037 3869.64635931375 7411.7334035051 3515.94857999222 3386.53214452186 3907.51410056694 4520.35480002638 3595.52107308197 3616.22046164652 4183.73060429972 5483.70566992838 5117.98192315495 4730.3234332161 2976.0013312347 7030.18746289572 4106.64239332887 4215.02204253401 3852.44219982969 3818.91332490744 3883.45055577875 3882.64541710424 6291.23267516902 3000.07325761241 nan nan nan nan 19599.9749287232 21538.170393658 23482.9894264569 23958.3336287856 26381.0665634373 22849.3991975429 4026.07125425248 taurine 3593798.12945082 2286.950441 3289.750695 3443.357289 3458.114489 3572197.51626178 3558792.45189533 3441009.6855131 3479833.85594208 3116700.95145164 3082458.5080241 3403746.25984706 3347707.93514145 3440857.88432742 3593669.72312634 3170394.26904818 3392756.50023512 3051678.24001438 3332975.43898528 3629356.27036033 3533822.88322928 3399372.14923597 3433968.5279867 3388755.65913268 3265177.59105491 3668323.57090242 3691401.6795453 3498916.58853455 3460324.50037215 3410409.30161519 3432513.70545966 3516989.99513337 3497482.81332908 3610903.16062661 3281599.43675194 3269631.98535303 3309618.96049331 3596561.91303642 3508046.20790082 3635289.0418595 3592239.25676353 3405051.69985818 3653672.81703578 3929480.44564137 3436582.92979118 3265591.32455222 3371471.63870617 3320625.95492085 3465394.60624672 3624075.88597041 3318097.70873047 3420266.01580313 3656308.63252114 3470001.53446273 3687611.78707084 3519662.73041429 3357945.27020333 3431828.59469945 3268716.38121559 3368756.86080546 3521758.66085715 3527564.13473363 3451616.63733753 3152667.17137301 3532462.34727419 3564540.38598968 3750237.08427442 3844343.04690054 3506852.44459024 3394784.3061864 3385491.9186961 3524747.5185986 3442460.62958696 3613753.43665287 3743686.69052281 3323809.24841804 3355976.00753662 3347730.6175611 3064.440307 2801.778351 2277.942127 1877.776868 3605793.50208585 3600082.05259606 3474215.81766106 3545938.55890613 3081618.06230873 3110600.8058075 3366470.90485039 ketoleucine 3689.13225405884 nan nan nan nan 51443.5200052222 49738.535236194 18753.9234857526 17818.9972450397 4100.6890007873 3545.8650866672 249.845107249861 3698.0866741728 3088.1699259505 1426.39406296884 559.414196644416 1097.95566244087 1275.55682742404 2071.4236182262 1796.56216569237 1743.84685975725 660.793266537413 1347.06452293806 498.52628329542 3781.87333197646 987.390027870204 1306.49602896271 595.325098160985 1182.03274358846 1547.52267070825 1736.70560260197 1637.68697429834 1820.94132350334 1318.1514195178 196.105517487684 2786.69324688532 3364.67962488856 670.513729117921 1441.5514003043 1040.74691364056 1404.98257307332 1899.98895284323 1925.60028314851 927.768743371138 1747.33683979747 708.756735577076 752.374490122198 3430.67089089899 1356.89234038545 2055.00231970082 1578.68024410503 1761.28432280263 1989.17264134577 1836.09442529476 1678.78730925035 1298.91272044637 1932.14880428796 450.664441673676 3614.02532516055 3713.92035803352 751.734833855431 1698.75073439109 797.756010378437 1381.39615826964 1714.88016114407 1336.90621768314 1009.29811140721 750.546965545349 665.491645381611 546.738760142639 4010.94742112982 1038.58794927599 541.522367848471 644.613618454098 1494.62374224698 2637.41672393118 894.179583433504 4367.69251512427 nan nan nan nan 48249.045113422 45065.1488659565 18227.3165332551 17802.7969512435 4156.90070456295 3521.04728963522 4330.06031132559 aspartate 117361.598160331 nan nan nan nan 26141.235037998 26864.6980750839 69802.3703722983 73598.8498142824 45225.9576226942 44290.661969017 101916.768443645 110293.142798599 121985.980621999 115237.651251798 126228.54129198 124654.399725617 128491.972282118 130449.358326185 129055.218084029 127137.512221575 122099.103554626 121734.386882444 114528.547383189 119491.667552027 122959.270458628 117044.113201314 114296.970389332 107047.689224167 125740.042184805 111387.360720156 126729.792105054 121014.720304795 145631.415789507 105314.218982191 111062.851734693 109731.412116161 107403.271162124 129451.836771021 106435.211625491 116488.586024714 122633.370763549 118878.311484739 142392.9373201 115617.978429405 109469.757202484 105729.503025476 112975.669408329 135990.012740155 116911.243763358 116851.910896404 117305.72357187 111782.661002296 108029.406335593 126296.884362288 108645.913460139 120284.936095513 113196.83458062 117005.432339521 112938.044770521 120071.612675605 116373.363191931 133711.228014475 125000.330583431 116077.536269055 100662.813858389 125655.161727245 113822.679565992 130616.702605529 110622.129975181 113875.052273166 131283.588760178 128421.689817793 147692.53473963 125371.590898189 107900.874160477 106732.481412444 108749.716646559 nan nan nan nan 25414.9496529176 24419.0276234262 71798.1740126708 76425.0044104233 46141.7548671139 46491.3107696995 108808.64874775 malate 606609.153244665 nan nan nan nan 12521.6090931594 13252.6644895633 10342.2437408815 9017.7131004133 28352.3611990708 26725.4400028486 172590.83166339 621256.773993397 603425.457311162 639712.653252501 665416.827242482 650698.112270836 676037.323294359 647916.641657043 577361.698917799 709741.847762408 642511.414335874 602062.97581546 173485.414132587 598151.900235065 608094.609544442 572562.923298795 558199.69117414 626538.169238786 662972.993331478 607542.650654902 604748.882752613 548733.891363554 598507.659735993 170232.871832883 571227.543096132 609645.561062379 625398.796018295 601559.468535075 611275.790631163 669326.286680897 635315.81003743 608848.028137454 582201.07065113 623271.173756211 595035.867454919 173620.128815101 602269.604992022 649521.208995449 618502.488159044 610389.616186204 561765.733264183 599107.309579218 658842.947271085 617282.618380672 616637.826229026 622249.25976781 172376.075686437 566522.927131309 596053.188388132 627149.12810961 651563.921565539 614222.899676145 609830.788932228 613493.26915762 630164.792571526 646071.427883729 630366.632708383 687362.691010114 172121.63319288 581288.999461418 672813.355733047 611631.40403385 642265.854363275 655730.587478676 607997.692872018 164507.303785525 591631.353616257 nan nan nan nan 12905.2349242494 14746.4992949196 9989.67085807985 7917.33689578358 28903.0385290653 33481.8432759983 622267.669148758 glutamine 182421.004020865 nan nan nan nan 298239.137967075 288240.438161995 249202.945425668 241005.271766687 192761.13467255 191445.129443334 63944.4774357122 181691.684015283 180680.712363967 203385.270804577 206100.310600248 229852.013710637 216541.474941672 213405.185858381 210744.027233099 216961.374947071 240921.711789309 227638.265127159 63642.2733611665 182470.081860349 203148.531623217 211066.92755666 224161.397340231 232137.512994329 215810.569727826 194559.62842413 204830.173932287 191826.64777869 191879.106003402 62323.2844843163 182032.016998671 184572.406889268 194979.602812269 222074.65093882 194679.641850123 208720.710710511 217565.526731268 206025.970418388 171042.779682397 216402.813149869 210569.711583684 61732.5660951695 179044.895706648 231468.295887876 208747.925463244 187659.508510965 193023.872279457 202671.936373072 219741.685983057 175542.730719723 228494.342901016 204769.066245664 61800.6851371933 181515.438419624 197959.802007029 199416.823269362 214045.864408574 196093.458950554 228667.107127856 207883.279989205 239892.691714208 200355.475518578 224323.998771033 197139.9919963 63615.0383774569 190315.021948488 218474.725943362 224411.261736495 207079.993913627 239391.723603006 198505.910154882 65266.5770580478 186921.998530383 nan nan nan nan 302400.82248651 291070.628601879 253631.071429968 254006.85374977 198683.546036036 202012.540348961 182368.782264525 N-methylaspartate 15937.3835669414 nan nan nan nan 6598.49238642904 6626.47160479852 1292.87290290847 2015.27678213722 2328.57601657802 1721.72479489543 13429.9931579628 17213.8943308363 20331.0832823555 28032.9666967922 27518.2041200777 33117.1917791223 35098.864287041 29677.2053744201 38770.9356888625 32503.5187701411 21783.2191180126 13193.0814716843 15295.5903105524 20022.9088820571 15307.0213936543 35417.8017209569 11367.511947662 19206.2471845717 25986.5179365589 32083.5587811315 24853.5694714682 31264.4297373041 20872.0447344296 19417.9726375912 17349.384147504 20314.7922147799 21753.3030514514 26233.0643076063 19029.1290071288 30312.9306737885 24692.0226362895 31822.2324748437 25710.1270321683 28634.0486809841 27855.5671610701 18670.7381815763 18032.1548668878 27019.1548955978 18361.2276565589 32253.9596238523 29417.6890954186 18047.8835369745 26024.2571349932 25207.0783854671 21828.339371346 28006.9035399924 21917.4287974683 16587.7080872609 16458.0803759476 26276.9991088912 27412.6903584588 31505.7422395529 28974.0878148373 33245.9012209676 24321.7305466515 30563.4077014998 7803.32659753222 35163.4825588954 16190.4296991516 16910.979810016 30645.2171585108 26244.0625737698 25146.3076702962 18391.4565232031 15156.9672165772 16063.4443018762 17133.3780602804 nan nan nan nan 6137.08523216811 5386.34199324625 4069.10089937786 2313.60840451303 4585.70908375753 1507.43942255163 16995.5448058544 glutamate 520401.153732286 nan nan nan nan 174369.234889596 166505.169769366 231119.490617697 239273.051744211 260064.732030226 253700.79216168 589616.021445274 563914.479568398 563308.475061508 667094.633346472 641440.916450613 647320.848661221 624696.876961461 634906.471539404 620459.155179752 596064.152574151 622460.94284978 638447.522708944 592950.585452994 557312.564885232 584724.295622888 654280.262681362 630957.981912533 633463.037816954 690293.648991843 609453.301186633 607756.501173962 599906.924054579 631664.02661402 595145.732068436 585239.444034661 527469.487668291 582571.812708234 613115.615969707 604524.697292794 603322.402955072 622906.296156901 658025.271464195 581111.928308045 644734.258444243 658483.154273912 564681.522805152 563339.463432291 683474.069673055 629169.515177573 659462.065439695 651462.447269214 604600.887343125 631747.881665316 642675.884688596 630326.273087434 623621.584718107 616150.258371495 538602.046081888 591078.194550422 646728.925577089 628552.082289681 603185.685528073 603993.20488069 672143.884946278 594307.657799387 632372.327438693 602603.941965663 640376.67418174 569789.823762877 563555.195562296 661463.779549862 671507.92058798 679729.887836025 619484.158559384 537191.672021515 605799.959115887 571680.851155417 nan nan nan nan 192508.54397778 193691.402460488 255466.131355832 260834.351120641 286050.098688022 271744.676681793 560764.120517637 histidine 32372.6809039876 nan nan nan nan 32493.7146542526 30027.6856503749 25588.5672759011 26060.3117173175 18003.4710137569 18037.4705179837 37710.4020600612 31826.2865202226 33498.874821453 37955.1733526361 36086.278937643 32198.1510674495 33854.2030008243 33322.3226997997 39325.4365415244 35424.0814503818 31203.4959341022 28332.4787846325 37127.506355419 32137.0302447109 33671.1224381464 38376.7593336803 28733.625362803 34981.1355905714 30651.5971120759 31824.3912461397 33237.3090127665 35792.6005746513 30863.1114068436 35732.8954199185 33329.688185178 34119.8315433465 34246.3848183957 33129.8443667016 34239.1095047201 39358.317353728 35151.144150379 38055.1301018942 33698.3383079744 33938.7140609716 32230.4112025196 35165.2687657842 31937.8537614793 37102.730135814 35137.3466856904 34480.5748281888 33557.4613568195 39889.9504561505 32411.3372363326 36014.009103677 36756.8042864684 32491.8663187428 35892.752262526 33275.3632876541 34351.8461144483 34464.9065574299 31180.3181663413 33353.2563474117 32256.5662430324 37058.766568476 34087.56474815 37182.6486758462 39183.6327757164 33747.0719791835 36187.1948181343 30707.1769986312 37989.2527118498 34475.8047198416 33164.7028553872 34536.4692113413 32016.019297091 34657.3325979334 33155.4123972507 nan nan nan nan 31736.4679848262 31581.3580278468 26557.2408718954 26596.4344270624 18099.858205135 18973.2159739355 33877.3531582327 FA(8:0-OH) 8866.26412360724 nan nan nan nan 9632.3788257907 8908.08731112066 3873.38896002631 3186.76664089228 3554.817960281 2832.18446042525 1778.34538732994 9381.70213333959 8033.67437275349 2614.91973341989 3748.77142599246 3702.93888402485 2012.76302520614 2614.24556156656 4371.98048123164 2367.88038606324 2932.51131098654 3215.21555626671 1647.53984168759 8684.30348156709 2208.77161828722 4674.48089918761 2515.45185826839 4330.70120059857 2352.1106351957 4131.76170150642 1653.89769705236 3876.5400517058 1497.99259207347 1528.05116311684 8189.33714756326 8244.01835639619 3257.294931849 3423.0095808783 1975.96778797339 2730.9362784227 2500.26630133119 2833.53709232499 3759.45801149361 2038.21399801759 5745.17418727104 1726.16328211846 8408.58012737368 3567.29312236347 2799.65802091897 3829.29570983456 3180.13084958325 5339.8497146253 4129.35236117333 1649.37318572567 3179.61285127721 4052.20894874336 1601.51821748173 8354.58107345787 9303.38136739131 4662.47574635049 2170.04925835827 4065.77183396136 2988.63138508752 4834.86060231371 4586.58690163146 3563.39223151764 2696.20826725444 3282.03988465646 1494.1134338369 8157.8419104317 3238.57847225841 2992.7828516232 2385.67423483056 4770.07692591465 9396.49940529003 1740.82697654155 9097.54218824529 nan nan nan nan 10097.3395364905 11529.9204105332 4304.09782501875 3290.5159869788 2203.09735735316 2675.64426145716 8499.45278995878 S-allylcysteine 374426.033976763 nan nan nan nan 11240.7501879615 11769.9107703075 2481.63053833655 2304.04929109128 1999.96734452594 2190.45912196101 135902.852476222 395071.107198203 401448.911811046 503251.722888246 124577.801702693 227679.326800983 106656.456571568 312586.73054447 32624.7146900825 254076.620935561 666481.845825712 620126.349054448 121041.556347722 384238.090903698 425749.598594829 63892.6064497886 243552.551933401 396767.006746719 101810.577268845 186748.491953282 251944.891151364 206698.22467875 311717.632543832 112696.383622646 353715.035876377 344313.274281687 357130.884365661 362290.584159018 425954.207453136 161332.052691278 418029.323601645 275742.448983764 156954.931303532 289178.206178546 382443.228509815 99721.8209498898 353907.495371355 204130.080166723 338660.007939183 76455.9829887245 250503.724380881 433279.382333611 379042.411992748 286125.738456626 608393.302272954 298298.719900991 105725.411579716 353346.884170535 367775.09805459 109470.620812315 355779.802590619 286388.736296695 267156.383046907 166908.276432771 612970.79713891 303777.700730254 267318.655091437 29260.1524240145 93420.3967256905 359206.306499119 99026.2690093742 222057.940034375 247733.64949003 315491.264448095 326355.071000752 95684.3915800012 352702.580698254 nan nan nan nan 11680.2490964049 9652.28101463585 2836.27286500821 2351.73473347791 2550.10518671098 1657.15242554095 331108.256642519 phenylalanine 424727.681446853 nan nan nan nan 374616.434565425 369455.807319366 337144.236713472 321533.199326176 273538.493141927 260755.051022354 136497.046140704 438708.657854777 414135.284746691 496401.036842136 474627.694146586 457086.685259825 391853.184528457 424558.422306065 595711.343138222 424654.279230445 395175.485325711 381870.958874934 126174.506372433 419090.35833675 322020.086332627 451214.08841933 377532.418529611 458559.680902276 452455.44452004 395012.29932108 441052.264616952 395337.901360211 358903.514507765 126337.052302936 415151.708116673 413919.974767145 381263.017872813 392996.405883665 397564.880556548 496590.325137388 433394.464289179 409334.739014913 391668.438691068 454811.090557914 454234.768481148 126631.254564341 409213.76860582 439094.966103628 443516.643419702 459496.347603774 408154.932166862 455283.514818259 402363.287756065 397594.396108946 467035.285714875 426750.145901485 131443.383944616 403458.561879227 407474.006011981 406417.741188201 428365.74481307 461041.705342243 404114.975844825 435421.011197287 434295.07181042 432485.920928404 423445.060234016 443476.035535194 127843.2144634 404189.757521761 473677.400454551 426118.258199835 418375.087206187 367401.488999931 413907.415811394 128603.330357607 406741.084615498 nan nan nan nan 356501.926495695 357582.904969511 320632.038569655 311839.561408204 248506.298317889 256608.134539671 411714.739183311 urate 152368.676548056 nan nan nan nan 1852136.59858549 1858467.22600935 777985.210237854 771563.520919411 539440.664106986 553402.268849302 65214.8416146917 134897.643545579 137917.201025777 55766.4408786399 68180.3886562877 119801.644892889 65756.19706423 41536.5706155014 93603.7053779338 72856.50420149 82132.2116903829 60791.1132627274 67953.4880178467 145408.481962545 56167.1967266563 57929.8358351115 64528.7186823474 68913.6715363226 84198.2995687178 75940.5237304251 63745.9814548097 111122.504516913 67332.9441392731 63065.5355290652 140065.455410717 135806.231037526 61018.5884467806 55962.1939908817 39481.8637238019 48353.0365536993 58183.4574901528 112266.861563565 83444.9267923905 57081.742807837 82888.31740225 64702.1653946487 146456.222759066 90457.2082692324 61447.1696899098 81015.0115963846 107457.194964712 67248.1700336409 110727.204325184 42449.6113901116 54210.3092130081 61088.5881093123 71736.3007826907 148778.270120894 146301.046654836 52419.0713951401 50769.7887259005 90090.1830097395 53599.0941422933 45062.2178477687 99446.1824186713 91170.4308538778 97299.8153697624 133932.368487378 69401.7161447439 145391.339896306 90577.3928294215 44079.8426973221 84070.2661468061 94995.0538529832 147097.093679739 75395.6226419741 148494.029352178 nan nan nan nan 1945345.02626628 1955948.35851297 825580.304086914 816826.052881186 564057.598703859 570868.93707405 146054.727153298 N-acetylleucine 16223.6114375725 nan nan nan nan 4485.2117759898 6004.96783738105 4854.23041057699 4757.66041673864 2512.22413574882 2284.22654538378 4066.63873587533 15776.6183004967 14729.8629725993 16863.2245186768 15711.3333539988 18652.9785333951 15574.1638286294 14421.7370555124 18269.4209800573 15092.2836675756 18818.3911837008 19764.9210168032 4713.08555417627 14286.685413544 15001.8179486496 18177.54983639 20683.0097961471 16859.8363357739 18136.7769755357 16634.8964801898 16340.6385174804 16609.8212589783 17306.8772071455 3982.12104835894 16898.8680529701 15076.6298632075 15102.7885235443 15350.5913785264 13994.1836185427 17131.4992922852 14758.3400140287 16523.4584481716 18401.4624388503 13851.3325583417 17468.7002292028 4257.71224717866 14649.8267437628 19566.7957686479 17241.7851738213 20222.6855765208 16140.7324628719 16685.6767486746 18666.3301783391 16595.8408586812 18734.4239637762 15457.5542675579 4097.55204894217 16912.1933152664 16515.5018519537 15764.3520880024 19296.2035437841 16868.9244629991 16763.1029220022 18499.7611527995 23201.7778221854 15769.5612871246 20658.2095246229 22877.3470414573 4716.05896557737 16087.9957814795 21360.2527612103 15915.0126995702 17462.1168230256 21523.5726575101 15699.0537382502 4728.17298693125 16603.6780465104 nan nan nan nan 5517.34373154327 5871.51586725404 4642.767888541 4953.83341178793 2717.7815499145 2338.17225011611 16022.0526290737 cis-aconitate 8873.34712377523 nan nan nan nan 10607.8983989961 9365.14044719079 6251.24780199918 4716.36432117254 6606.01706556651 5423.60632555343 3257.53469714354 9095.88052578712 8302.7065181803 9427.1055494164 9354.17453423315 9025.26164864119 8063.58636768987 8845.26327336341 9292.04727711635 9938.48765847782 8352.13376305471 9837.34622376479 3187.35584958424 8090.19167971372 9096.0497967343 8390.19994799369 10898.8915508554 10579.2150277142 11041.8800544427 7263.73764216758 7822.01763938355 8656.34613893927 10368.2969661099 3424.39664366064 8876.47820677377 8338.22610775513 9624.84665731662 8873.44983073889 8448.26594869709 10490.6063419684 8487.09105074021 7764.10888725251 9727.61604682772 8501.96919731674 8991.14054227466 3165.81440611833 8690.33788640267 8404.873421071 9872.39749967066 8712.75143077944 7516.28562361436 8524.78544401606 9883.81743777854 8803.3024384345 8580.75139943908 8421.45118197138 1974.39408321518 7946.83647199448 8991.78766142535 7330.87854703136 8435.35115063846 7435.15043237392 8223.80565038937 7611.83369325215 8633.85470206969 7693.33857190255 9953.2176973659 9436.82936034922 2804.56178044223 8676.61240528953 9925.81626483488 8237.01139557394 8164.87473507723 8827.70836567149 9341.59815193364 2983.52383372372 8340.8348558438 nan nan nan nan 8479.46635671124 10292.5500321861 4739.56994605136 5150.76032759598 6004.7755277546 6734.6110961068 8665.83262779261 FA(8:0-COOH) 22698.9243571951 nan nan 10387.38013 10168.74658 16905.1699607282 15535.0402142244 16082.6292160268 15896.178872645 15882.6521558848 14188.2059940934 6454.40708473794 23427.6933487696 21574.608107237 12874.848558971 13165.9868569609 11766.9408251187 11407.6202800245 12665.4078663614 19564.8541362008 12750.1709733424 11330.4572185695 11653.8136093309 6050.03953127564 23962.0897030679 10904.2173776711 15048.4907369428 11023.4605883297 13098.2216031246 14171.2677068566 11371.6827187089 13458.3462044136 14026.4723212829 12317.3880914862 6231.97257653042 25385.8030168424 23816.155989291 12094.7935344871 11230.6723387777 11161.0519400768 13649.2290806375 13377.0644865122 11677.3604495261 13422.4047256496 11376.7339475425 14915.6695653629 5953.21735067816 22924.6223018282 12867.8902164645 12559.3466290463 11806.0898661857 11398.8747976561 14096.1385991629 12450.7067645019 13988.4022553641 11239.6893599267 11722.7346866376 6196.92239649487 22504.4343449192 24357.5425443775 12705.9116784023 11022.9686622865 14847.9555719549 10870.9196175266 10281.9619382085 12173.8806763167 12094.9143266271 12154.8848038343 13278.8280066738 5934.23441713867 23156.0369818183 12913.9973656183 10128.534654936 9586.46417602844 12468.5571484977 22552.9538199344 5813.28238427242 23871.310457317 9001.720759 8868.111149 nan nan 16497.5735925557 15321.0127023664 13807.2641386895 13665.0641327774 13093.0330286547 14145.810342304 22797.6071051149 hippurate 10222.1103358181 nan nan nan nan 33386.4162549551 34696.1602313007 33657.6834161836 33067.2950317814 14633.0598627869 15622.1289166769 1463.9158283248 11577.3738561709 11351.6950015873 2030.13779158326 2943.41012855203 3057.78247270542 5196.74484431287 2671.90498947316 4054.33632550556 1821.55748546612 3148.68328346641 3802.31169441628 1755.80985390901 11182.6406946334 4237.44714785829 788.084023628062 3953.72188073423 2995.99922714767 3681.37144291964 4179.67156040952 5004.3173425559 3452.24577977771 6093.58633888206 1259.67455952843 10685.1380775464 11464.476112898 5856.50553144046 3696.2413485297 1409.01634541356 2760.19411108062 5063.99701936305 5899.04159630709 4908.20114159589 2193.22095091795 3812.51955256442 1577.98111859785 11511.5237307068 4285.9087807759 1461.08908564943 2630.83840343871 6505.54325817425 3954.44055620331 3837.13582364977 1516.26226295524 6024.21756652027 6936.71691989584 1579.45792470054 10065.5772227649 11668.0238762153 2322.8911073187 2913.30898647574 3540.35043087096 3965.66411290326 4469.11028975143 3908.59764693092 4190.9858108062 3678.03897562992 2511.80271998047 1495.3132963504 11438.9193711894 2551.86993592942 1379.27343683568 3701.28843870347 2808.44554514238 13186.7012335934 1443.2753539078 10561.6753360485 nan nan nan nan 38312.5759486089 38838.587522343 35937.4209179727 33524.1613131139 16434.1624525115 15094.8099013247 11641.3744962671 tyrosine 130968.684544911 nan nan nan nan 168272.350711553 172760.825843029 127434.165906383 122782.632105425 123702.985537098 131131.757785842 49667.8153397357 121762.341735799 132402.570563155 126276.245942975 145417.860024421 116532.073006687 148390.988298186 117786.798778369 133142.624798201 103245.934329251 168778.691912815 98446.696839297 56145.1885844546 116799.747355775 119991.278356865 139317.128912732 102843.818864293 107036.161857804 127475.240577558 111737.769105331 115216.541322817 112726.303547835 116758.738775169 63980.8453730844 122535.238661737 144411.65788572 147491.523283896 106958.986938437 115940.848519858 143165.026151023 151178.013696976 128673.941583615 129508.68084381 126118.100333856 126397.124079099 62501.4731765298 146169.851167189 164850.086918845 123870.300707589 138992.910175618 130448.336572176 122193.837846472 135341.716533303 117252.15824998 149570.957918132 136690.911611892 57024.4623600345 134595.614910376 125862.977716798 139148.728795379 110152.568818639 152963.483518998 143369.686389106 157323.765641375 117268.856164054 123424.138238225 131187.097191165 140524.954388421 56365.5046806796 129410.848468133 151428.563989297 139661.98934141 146984.65427996 123428.009200127 154171.3249426 52202.8030267922 123481.869661209 nan nan nan nan 189991.256454351 190971.616572924 135015.197606843 128534.50204822 136900.866080024 130034.056707617 125142.783086926 hydroxyphenyllactic acid 28073.1435851777 nan nan nan nan 14839.7349031066 14671.8354559894 9810.34244726186 10073.6313504253 5089.01069108617 6892.3265363527 20403.5038422517 28258.149867238 28167.0067486088 36215.4769610927 43170.8440157722 32082.6230504982 33973.1371447988 36174.3297370053 35427.9223147137 31054.1023946595 28623.0723759724 31267.9937046963 17947.3205426097 28184.0631449084 25200.0875482187 38458.240724252 29127.2811436914 31774.9920945658 34421.2927671007 38167.1347148017 32393.8452875593 30149.7148441228 23871.0105029075 21595.3484937528 28868.2754653202 28568.5709244468 30673.0123652252 30560.0226499447 27980.7243625504 35043.6688642303 38935.6151619378 36524.5731363059 35586.899374978 30608.636461292 46526.3731008573 19866.6074332783 28164.3344337737 35792.190936807 25876.5721133358 41964.5888596561 36936.0082720564 33942.7847283978 32146.0032887869 26235.2568889642 34350.12234354 29612.3855296421 19597.4251612799 28275.1019922508 29033.4392255481 33804.1862697675 33271.0344922694 31098.4559653683 38077.594022732 38722.9933866766 30998.8958564841 27051.4836568401 30994.1144490705 38508.0918213253 18769.5725665166 28751.1975285412 37839.6310917662 30660.6094493052 33669.0031682485 29311.0586479643 24010.7745166762 21500.2167887809 26707.1547269035 nan nan nan nan 13618.6570209088 13146.4266576758 10012.6982536752 8744.68974911018 5655.47254476685 6279.31753526235 30215.4433484429 indoleacrylate 7947.34126241817 nan nan nan nan 13790.4945027341 13437.7479516892 9542.33379974981 9660.01918853654 4583.70616824158 4145.13461095006 10437.2643570188 8839.27370816822 8474.44258751974 7869.16163151089 8555.46892047232 10864.5539432389 8396.97091343088 7571.49344583259 8609.56314603044 8769.95335897004 8613.57262003372 7562.11301180049 9552.63270667693 7729.1784496087 7742.91805301863 7734.75448920021 8330.42668646859 7877.03158398484 9299.84219232644 7762.51453446084 5629.20706941979 7547.28373659656 6826.21250150969 9879.11170637215 8338.11668846489 7707.49981964976 8066.58295221492 9351.63289458693 6420.76423670693 7070.60903899766 9037.12070313933 8429.6401686765 8811.07458607534 7420.97881391512 7644.73551732867 10853.2071567335 8580.6789291517 9814.47492290924 7490.69103201669 7811.61205820924 8803.47473639403 8654.34755494236 8013.75852571952 5962.96491168137 8801.02070754057 7383.49627878088 11783.894779683 8428.3756073886 7401.44242107296 8265.44893838521 7418.73452145322 6907.9323611379 7554.06897776458 8344.50692897999 7772.80087457841 8097.09389601508 7805.49773554473 9944.33560455627 10155.6184242121 8408.00291153801 10455.0438858016 7880.7418464104 8780.95857201542 7783.4648074357 8104.11223188035 10790.1199727078 8227.26445283674 nan nan nan nan 12824.9616167271 13871.9396888095 10176.7285755923 9397.3246015967 4666.58801952085 4379.14525809061 7010.38025022595 FA(9:0-COOH) 84184.6366362825 14119.20862 15435.66985 19816.8752 18324.63615 38271.2443056526 35677.3013357073 22961.3896440624 25418.5943696057 27474.6415882903 26347.4045782723 31148.6780472843 77444.5196402347 74343.4327532795 38929.1626290515 65982.431531264 19614.6044777986 24938.3295793808 23320.2039547076 126468.802897243 21423.5818764896 22392.2238251924 19640.5493863271 32071.9962224625 86083.5689906997 20580.2894626677 53959.7663383361 16017.8199819594 62581.1372590381 85147.0061120647 20347.7229414237 32548.9860686801 31275.0379740699 33698.2354943614 33002.2063021147 80729.4970568188 72545.6423925117 19558.1581683112 17318.294896681 17919.4371220593 39667.6991798285 21829.7010999739 30350.9404264868 47116.970125723 26635.4785478365 34128.6521112322 32057.8903459291 78866.0184400607 22685.0154062035 22429.6454866313 24302.0256024202 27614.4771417098 29882.2699185439 31446.2482714312 33760.7300971363 29203.0770879971 27766.5378270515 35053.6489274706 84212.4762146197 81026.7731827071 25507.8452059899 16532.5473847305 49417.7473940992 18964.8650878717 26489.1219956437 27848.1360340402 37998.3072591387 23174.9595006308 32250.8859476159 35717.5067208176 77795.4853654573 25330.8997996418 17627.4993926585 28593.452512266 24864.4981905003 72486.3443472677 31723.6575645474 80536.6160240134 17572.25463 15376.63161 12563.74914 12369.71012 35585.5335769854 32432.3869684893 23135.1533966145 24634.6735229186 32326.5787527358 28697.8416489955 82028.1713267933 FA(10:0-OH) 21686.1121339881 nan nan 3626.401828 4395.241457 4468.51191158877 4545.6832102515 5022.30763291638 5213.89937970661 10702.0654515011 10894.5980301442 17331.8934939212 20997.6083678767 21390.5216884412 5293.70935126277 6383.16005338991 6637.19015327873 4413.65282557171 5403.37050827004 7651.34359457208 5450.56257929128 7025.39526730836 5494.34086532828 14899.2341540864 19221.4597308495 5001.49788960962 7798.60065994321 4734.52985037478 6171.69187664246 6245.99473334963 6532.24158399629 5176.80869574163 6480.02807559092 4381.27585804344 16823.8803651929 19943.3266045298 20759.9536693627 5678.76279809608 5242.73386565353 3765.86893455247 5941.34230954203 5039.00956701314 6165.28442916807 7204.14080257109 5040.24656786871 9358.85404392822 16489.4400041029 21057.3513181599 5227.74160685932 5067.83096800641 7506.31021542125 5358.52717525949 7261.79996212704 8230.06920148282 5321.53372706612 6205.31847067356 5318.05760211189 18353.9727434768 20838.2737963681 21452.8134511663 5815.05271027088 4583.52290387064 8310.59846542611 5740.95279834127 8369.77199973112 7127.66222483888 6411.32995316615 4267.17613321576 5471.61395683659 18856.5595118757 21298.3118473921 6362.61123489381 5155.77003555358 5169.52289299263 8204.19544804086 21555.3431350274 17122.3455129676 21814.832846912 4168.843693 3334.999029 nan nan 3704.33639764028 3731.44191044826 4245.96523357263 4819.13294042567 10188.3900107235 11879.167020195 20504.9139902395 kynurenate 3645.98066852914 nan nan nan nan 10649.1506971885 11744.8303252175 9397.99060038906 9949.60551645574 11439.8784337827 11861.776458406 1446.0075100207 2223.19920174818 3007.06061420288 1414.65326944965 1847.00125523175 1910.67194985531 313.267176653948 696.135140661966 1394.52335382467 1458.99505113264 2146.8357580289 673.637445754681 2624.43142597856 3344.13783084906 1044.36881442634 1333.82888970271 1586.92962542682 1714.16388772981 1245.41029961686 1416.20566149826 1025.80373729511 1131.07954008802 975.676657685489 2017.22505850727 3401.02683753085 2807.25939126337 3215.39104915664 1819.19532892785 1284.66357125093 2454.01657004741 1654.80799260468 1892.1265131254 1708.44533591529 1179.59667674786 2657.21287092188 2175.32427759508 3206.44328243478 1015.64029579749 1384.64221581013 940.313628784466 1194.55807666165 2648.99642297091 4845.80652288426 677.690385073974 3225.74973208151 8938.85804790794 2147.34497019726 2578.2914394609 2991.51253867384 1671.21028578771 1575.36327278094 1512.66536306986 847.101226104244 1625.05049377664 1985.93216513727 1562.90190471266 1021.37649882618 1367.2683851806 1882.20488186865 2773.55992346373 1375.12511779297 669.470808064444 206.457276377556 2153.28668665936 3294.44451299725 1910.03556339199 3402.1838266255 nan nan nan nan 12091.4515216958 14373.9714756379 8510.5201607593 8623.10211386878 11338.2965876577 12478.7138391111 3112.31320660431 hydroxyindole acetate 2061.91298004905 nan nan nan nan 1716.26624336002 1569.30579574528 1676.61590136901 1352.26357006701 2159.25263923431 2055.38600081321 132.765648839612 1612.32405414867 2129.85292324501 2092.34122053757 2053.22594859068 1292.15175181615 1205.17228673857 1472.07977146794 2254.18178570982 932.534900180755 2645.26977244805 1195.64983323678 385.557031227188 1505.96899789154 1359.08829338121 1937.04275042293 1958.43382291518 1922.27787653989 1245.55242621709 1195.85937062705 945.376433486671 919.038839566923 1099.79199492576 380.429478983309 2222.96116971365 2195.34412832613 543.910875465678 1838.11297444445 1540.24857578109 1387.11627509645 759.502873307358 1012.05831162816 2660.50156344939 1014.99942004604 229.110708071567 535.555273179132 1753.92390176906 4118.64012748726 2137.50320704964 246.584603705236 1575.30654283799 1227.81136357861 759.90684146359 1381.88839682667 2862.73697499936 1578.81151002315 331.099597149428 1878.27959411088 1885.56002942517 1218.08108675912 326.022125135486 160.229094608248 402.705429933719 1463.47558005767 1792.09580616698 552.736801088071 3343.00297976832 1832.79918762125 434.259723122081 1802.40574099629 1694.53115589412 1546.45139936153 1579.63403502418 1162.85174649731 1975.00554463453 338.266192595761 2190.56313534844 nan nan nan nan 1909.6041135712 1983.82939857981 1395.78502555339 1969.28762347895 2325.6035681053 2084.29094008232 2337.92564999166 citrate 965494.082400441 nan nan nan nan 351817.716176026 340100.235490011 171619.67359771 164460.553028918 290681.660407842 293283.796584476 313557.63939889 920113.158172842 923889.393532287 819513.809659075 724197.627296666 842956.029898817 856078.031464741 837717.243432243 616711.928785483 866843.650148267 814981.458250324 956699.846120806 305026.454859432 937640.4115103 999818.767222857 806988.014328428 1137962.93748227 958853.62149764 1063753.42816128 855896.592715444 919475.699960696 873748.42912206 1054063.51008669 313823.212682626 1003840.36574378 979666.82915639 887294.033701806 948190.802562563 887744.484164747 877350.087079723 934492.596264132 891413.113370748 1038662.94591482 883699.020193815 905949.641356888 304010.598274722 950029.905488591 1071164.19162793 922713.61836808 745710.128422408 801151.298125172 927326.095259092 842452.717393258 817762.347524939 859270.134045968 833962.374274892 315511.799687968 939111.392154907 1011064.66243837 889862.900677126 867202.270362234 770433.094540336 919808.754102502 830489.459294488 950870.452584744 880836.981507633 1158732.300225 843219.014362688 320562.729270738 1011837.42790683 1014503.61221059 940814.609246978 921004.326678648 1164085.9086853 1024180.18290251 326256.698811427 1006591.08772146 nan nan nan nan 371320.848451086 364927.996412533 173570.220866447 177846.997294267 320753.231076528 314276.759642099 979213.187738508 FA(12:0) 248727.276676194 13925.47887 14358.80215 18543.53267 20669.32115 143491.849795231 130305.351006571 42691.3315996916 41472.8093565712 139730.502130165 138022.502216575 73752.7915007271 264263.929651412 261303.585767687 27499.7601424872 19808.4343163951 21404.4738708679 19899.3653516404 21108.6564110684 364409.722044145 23310.9176686312 60873.6631956843 24800.3906190149 75392.0094957676 264483.369623565 24696.0649156855 22520.339573769 19025.4299033774 18668.3030556814 21079.506536075 23940.7352278451 113246.742526051 20811.6240438242 228452.434991436 74231.6368058889 272684.377934322 279028.753192006 24495.111828605 17483.6926267937 23134.6020781229 233658.728131143 29503.0109350623 73421.5593945637 1341464.03066161 29814.4469515936 20825.9058405323 79160.5200337714 278672.033835968 21090.8276563798 24513.0848561514 21911.9929225687 24756.8680482271 23815.3216776003 27436.7420684894 187069.76046597 25569.5003808294 22366.8012180125 76677.7155286977 285843.721417939 282599.221013408 19905.967896205 22564.5040397426 388285.303757568 23823.9226055037 23674.9199422978 29089.2600677156 372252.368664326 29772.0031198908 32743.9928579207 83285.280134376 288236.352922671 23140.3156075574 19036.7153713405 245388.304356677 24764.1137909647 292239.218836426 76499.6199223501 292619.254040136 20131.35433 20337.25045 13758.83158 16301.21403 140599.952963953 147009.967977266 44797.0213549691 48776.0142965831 160240.693389028 157869.507062767 297929.581891611 FA(10:0-COOH) 12562.900690809 4543.493846 4558.550767 4609.791263 5422.011654 5988.20905149331 6635.04350356817 4482.61520205433 4873.12787049295 5104.86963378521 4549.74681019939 6130.3884766697 12611.2320054698 11246.8693017222 6886.10287327581 9640.45241683513 5807.06775610424 6515.4406703423 5411.91677901407 14703.7228302455 5379.82136202898 6086.49909515334 6214.97990935716 6267.25444875727 13178.7483601931 4432.09280033732 8129.87029708359 4906.45193961483 5135.82140088714 12451.4295479794 4433.02421491435 5585.63266780243 6838.2471557972 5890.09400570188 6256.50416788508 12791.3311727961 11787.4330821107 4600.41562964548 4671.25845794585 4254.12978996717 6190.60583210845 5619.23451724974 7504.15631317664 8272.33584784424 6048.57676405626 6304.55691582416 5463.68846695689 10871.6312198927 5758.99218851829 6654.25084691381 5879.54928827712 6025.07309208259 6491.13177952325 7673.83505704443 6008.62020999647 7220.9066061712 6395.66507906255 7074.61532740732 13220.7870862224 14363.7444640275 4784.0620509408 4611.77324393149 9193.40310842476 4741.7048531883 5627.41205383521 5755.61818476482 6130.64946853512 5785.25784792628 7230.1735603268 6975.00389227906 12161.3938388648 7509.54846410013 5068.13795242389 5085.38810671546 6634.21798597232 9379.7599765717 6072.25004476788 14056.5334386732 4476.985368 3835.44045 4874.197803 3290.857174 6688.98842268845 6162.40265435773 5532.1325009201 5021.69097448058 5850.40497233325 4960.14823282219 13799.8163162645 tryptophan 353803.943722778 nan nan nan nan 724715.515783854 728277.289656448 508888.378616107 502205.87100275 215097.330335387 217838.277435579 485354.219571317 336837.130628072 342191.389187486 362646.601989795 364852.233703196 419976.634849242 352640.461995746 303683.81506163 418976.81227128 343837.503690326 390352.124562291 328070.582348613 489153.478256568 334816.60216374 306424.647009239 361270.081348385 381818.772730983 344854.966922229 400938.167725068 302983.441160885 296942.838322377 284169.043475364 309200.377838375 479089.760077577 329186.601614733 330536.725424563 319585.97135467 388826.876687919 293033.47434986 319911.917995298 337460.532818596 328523.610449348 353647.094709916 309616.150111482 327445.941746016 484996.770125134 338316.262459423 400751.831574408 308024.828421715 365440.676876634 355650.710354767 355899.138080269 362889.423075563 280775.962210845 378221.453254781 294826.559057745 507075.316169916 342838.684348078 348660.502177284 316505.915856066 312920.927855387 314755.713039649 324318.553333484 366518.846654698 357984.156007834 378597.383164439 364393.365446293 381791.661524537 514297.871010735 342888.991059217 475283.864232678 326063.753283711 345587.031791109 380796.532388219 344550.724606896 492954.735647083 337098.329695207 nan nan nan nan 749898.458739476 745124.539129422 521297.098499442 524767.441987764 220105.837098457 218007.683006295 345326.642910751 N-acetylphenylalanine 8305.6779506971 nan nan nan nan 4124.78507741565 4006.03665845822 2892.88221699749 2601.65426682549 2263.55947673502 2247.94012028632 2355.14313920634 8376.43305547871 7414.45769643238 10041.211386411 12798.519675646 9601.77288293917 11118.5103316994 9422.33265417932 11396.6600442623 10029.2819528981 7235.07298243799 8778.29733946366 1998.08593246156 8359.39421542088 6804.70737181325 11472.6017808104 7020.91874380443 8473.55880922949 11157.4987213029 8992.79420882384 10252.5846812087 11668.9639785407 6463.11623267179 1830.25503522555 8394.90615570732 6764.8871925314 8016.57758601944 9831.15863809559 9412.72688263548 11296.3324243271 9657.37582679516 11240.5568163287 6602.95620859727 10343.6610509431 11084.5098116086 1645.30263376544 7056.01792554144 11203.525546926 10091.3774040488 12122.9952721956 10921.0420619625 10327.8244907501 11346.3742287672 9575.92733357236 11803.2551575433 10161.4160917601 2080.19881400598 7983.47743867058 8542.48119137111 9613.64393590105 8163.99194492651 8770.24342370368 10812.4969198016 10459.3727762077 9124.00382655423 7574.02334913898 8359.82907293711 12060.7904872317 2184.35574607232 7203.27315115345 9860.10710683509 11017.3971477302 9202.88393825936 8752.9539825335 7012.73840961465 1599.4342999379 8790.38203777579 nan nan nan nan 3784.81290837233 4320.70277503019 3001.79916503587 3555.02075288764 2016.68437521582 2413.3453905269 8423.93208436556 FA(11:0-COOH) 30872.4626866273 6808.319953 7644.73962 7716.631293 8567.356084 11103.4113254397 11582.0090672735 10386.4710523494 9821.53212505997 10273.0841760125 11428.3569006627 25204.3762721054 27929.5987280364 27749.1151762843 14261.2057277212 16580.2773096046 4370.75858027141 5228.00950068825 5910.10276918305 29487.5922933347 5584.0305588939 8619.16164894143 4888.88426234281 24816.7503322158 27398.4525158045 6172.93092017986 13195.0688331933 7203.40472405217 25010.5139609679 15307.1223237276 6430.74984612802 8793.16813389078 7141.31825274715 8562.81398796588 22529.8296400194 29927.9892695203 30140.1713034362 6540.98008962783 6783.55446212135 6147.78170281449 11567.2198403095 7581.06991732095 6579.72104057607 12782.0281191497 8024.81464937832 7789.54385889693 25855.0127979 28970.0807345333 5636.50269620676 8053.41521937096 6377.58528060612 6911.39117960225 7954.1271115147 7492.83512965083 7445.84373027328 6546.60303744441 6704.92342650462 25279.98132616 31106.3039372109 30474.9568597277 5594.57505922141 4365.18930769362 11242.2455762129 6324.69994464702 8656.02470504534 7182.18325837965 11121.1176906714 8553.45884603582 6458.11200624753 26599.0593367079 30823.5427796961 8855.9005143856 6381.63337438629 7198.23473352483 8998.00674821408 32172.9386502158 25646.3861934005 35090.8118188918 7106.585861 7442.322665 6543.351834 5132.894218 9990.15045077434 9745.86734409798 10210.0760727873 8775.35744336258 10798.4742285877 10510.5088402207 30184.7477851418 FA(12:0-OH) 13222.4176678584 nan nan 2972.266227 3338.386492 5704.45486411381 4497.21396101072 5210.78800732454 4875.67346059827 6308.21087208535 5703.75724057892 3607.13483726575 14517.0189072718 13568.8654593708 6193.0172261999 5676.3763660666 4698.12673347683 5269.24067601597 3916.70535895839 8780.41787879754 5310.02091975166 5111.65929450805 4031.29971432115 3162.23626547704 14440.5574362947 3924.19112304956 5279.84957204742 3804.70454701065 4209.34344005375 5492.00598728238 5159.89782672318 6073.2004387228 5631.20579754071 6889.89666232396 3504.54249815164 15345.2823504026 14930.1356912533 5001.81458138979 5162.19865898015 4818.37526377852 7972.71131012725 4578.56972957519 5100.0813915127 13449.6798198351 4690.28393838946 5312.16388365498 4262.29301149222 14073.7453538274 5307.91594799362 4855.72747229124 4736.06042399972 4793.26802376998 6081.79180302716 4882.46405757641 7014.12929124441 4510.06886639381 4648.76433217668 3757.01966521484 13819.0165517844 12342.0817935473 3821.94022901716 3451.39355760678 10124.2276193016 3720.98695960392 4579.48474965255 5617.24289457508 8875.56866224362 3079.23464859457 4726.59431041383 3693.02070049471 14138.8123246719 6157.65449918975 3892.21291408078 7048.05031473879 4849.92797375898 11186.4372060223 3621.68751912919 14247.8817710123 3656.576101 1747.679319 nan nan 4792.64767592735 4516.92389485641 5340.10359560676 4454.68551660451 6142.57958345769 7281.83194084174 14634.3991398824 FA(14:2) 10697.4111334548 nan nan nan nan 42474.6684206423 36339.0572189375 20795.911796903 19868.6822876718 18040.0992148276 16369.3570481751 8588.1792955166 11222.7013939154 11487.5117023033 5462.28177857282 5284.59746146846 6851.44317108412 5200.32868893838 4820.04729174981 16605.3880323597 6361.34151310365 9545.91909818548 5540.90909246789 6666.38086343969 9080.56005219051 6360.90838457934 6970.82091707822 5254.20144751519 6101.68901165171 7474.02429475123 4850.70631810961 7567.30831098615 7515.52142549977 7115.51995050888 8880.69713706384 11452.4082202235 9905.37187101608 5149.84785383768 6211.50285823264 6286.70162600036 9660.56916261325 6412.61616489015 9253.96260827811 11885.9052491018 5834.6043705244 6299.86343372787 8553.64178873148 10253.3595859294 6067.01147054046 6790.63792139453 6336.41171800795 7156.63937405488 7494.92078376919 7451.55959117793 6033.37688305951 8428.00433374976 7201.40739957075 7420.03897748837 10053.0566891774 12149.0062570269 7169.92682007421 6374.76899070626 9018.73640085104 5994.58547410452 6454.54904205144 8305.3894725506 11713.5593283024 8631.92116281362 6935.74570646508 8051.52827535271 12003.1421233709 7727.09826391893 6017.38428785925 6406.74611487185 8511.89821444584 12318.3168744728 10613.4954443272 9040.50653212315 nan nan nan nan 41418.0009472399 42189.7396644538 22326.4057039038 22707.2052617527 18952.0092866661 20366.4477869405 9996.05521334142 FA(14:1) 72728.0500788891 6682.717457 5007.002455 4455.571492 5018.771012 185427.793298384 180327.139461471 79360.0870256527 80282.0008309222 673496.470542798 676688.4988449 75583.0156641883 82098.5913561097 79762.1694325685 55558.1082748373 21244.987826978 30834.3058840197 23091.4147487054 27530.8827590059 46553.0361806485 26863.6155656667 35217.5158314913 32516.3632075136 79170.7098788862 84290.3190281175 27281.8744318473 34237.889767726 24870.5987123379 26477.8089127855 31802.4506071739 28515.8038653084 30442.4333749876 20143.833930754 27190.4396297446 82740.6460968272 87116.6543500694 80313.6427964257 29880.2223795498 23983.0748552269 33785.428645316 40944.9481984829 35284.8654386055 793318.481809785 46302.8899141378 95539.8348664133 35855.6239613405 83869.8266472118 82306.0465517518 31543.0409782879 38322.4178531983 24046.7310312068 33847.1557256477 34105.5826867326 41207.7665747222 23394.5948404988 30974.2943690896 23162.1058357849 86897.6941086836 86571.8457272516 79048.4178200575 25848.9376562691 25886.0448066466 31790.2674861487 25470.9687054418 21360.9789184336 82286.2543736205 38905.6011193074 91735.7244795968 118616.926077334 88015.5809137225 85843.0201006654 33220.171128952 19779.1109463615 26530.153126248 30053.129166765 86770.777177072 83263.4979064634 84641.5692200482 4939.195336 4704.548119 6952.923783 5908.999884 197660.326201089 193807.285590111 90700.0137262039 89550.4220128883 775453.060384537 774912.648233734 88229.9930878136 FA(14:0) 1263303.35014175 23136.08237 23582.0938 43245.86977 43552.56182 2903252.04719263 2796733.13727939 1320109.53606225 1330391.18358511 4412813.46988567 4435770.54840262 1124416.17837673 1576145.88139313 1529625.95052529 442368.057935312 306175.14333143 358630.225551469 279468.957432614 309411.339983144 1748203.16311679 296649.425056682 470748.972892044 384499.665367472 1120788.88506257 1578361.44031427 347403.954230562 434806.623697372 313158.621566935 320656.560373496 328268.858798157 364635.895532694 609631.761963622 294423.008987881 955886.556377861 9599.21215112335 1622405.38955607 1700433.67682833 373445.040487284 286016.466273402 346375.173193907 1129550.59971933 467647.438518908 2401634.53533908 2441680.61945606 683204.436933072 450794.301855805 5598.75883924831 1654067.55760674 411898.445088521 434310.397931727 377835.369909021 457390.196863281 382865.855013207 430917.285610283 686599.991097743 406364.194997317 320171.770504252 1211588.23811505 1686571.57884785 1673919.94689359 345748.299144829 278314.278643347 1553547.67946719 316782.81592368 318425.982235457 540962.909489053 1583547.5841104 679971.08551651 751408.833962464 1230527.88698291 1692828.90533272 365301.59981547 318115.969356916 966517.564191957 336371.391992733 1681256.59497209 1220709.1096363 1726972.32902688 57790.96329 57528.86071 28912.58475 27296.51832 3165611.95034403 3126755.78238156 1478051.31048074 1477390.45080809 4905257.92418808 5010603.15484931 1828515.09099123 FA(15:0) 308651.485884772 17183.78424 21199.29064 34207.78714 34849.18996 965571.043157052 938093.290537836 515049.697586649 516834.958995699 791946.05737811 782883.377139178 276456.750609456 414761.061436781 408798.881680668 244788.539266159 51071.7999857831 54112.2983520885 54935.3378350934 140226.438369902 135093.169236206 72086.9667085818 103474.392291308 118458.954361239 269651.50488282 424194.541202603 119720.76430794 153755.263057053 67639.7434165715 77926.8431347001 74929.5063126071 124458.006860126 91644.9533816622 84218.8737872523 186272.078122875 268331.582188561 419356.436314781 431022.169185625 133368.8423578 59643.0497288198 151212.465348438 201267.193264168 216030.110261286 2469374.25000512 227900.817418095 573535.408132362 120906.485967506 288556.760806488 434973.267441745 154132.373928165 175703.366497946 83409.6713536095 146989.611827159 124532.183959813 121214.542416798 86497.6282186898 108703.156376375 68862.5544569383 288144.110366543 426368.557593945 435991.276844542 91028.0137862255 60421.2077558614 157878.453119622 67643.9790478088 96687.0434947261 323676.847711953 168784.989652936 579514.61166047 528014.308756244 292176.121622685 445280.555642762 77865.2769825258 72918.2005147885 78502.4854904271 122274.126766748 434805.649098164 295069.446115178 448230.241192128 45035.60747 43959.99127 24321.71399 22570.0055 1009306.41688901 1029945.48544211 566745.473170145 567841.300420298 849113.238880596 866964.311776954 479914.102012586 FA(14:0-OH) 34201.8007293183 5590.000688 5442.143644 4129.897115 5051.474325 83664.0157269586 83476.1586901032 19273.4265123131 19678.2813100702 15457.8766586358 16105.7817656142 37157.9311166852 36726.0197937974 38907.3475079936 24196.6146544376 27667.3102381957 35056.8512213497 29411.9649613835 23557.3262724017 42279.660505281 22339.6644687376 32281.5832087818 25715.4026177019 33046.4898009749 33786.8361364896 24366.7630408894 27272.3688669979 27212.5868722424 23009.7591997252 34955.7760682179 22906.9828285588 33106.9751725659 21061.9203534187 21164.6192191051 37014.2295193744 33981.336400641 34904.4613063981 21590.3666684457 24700.5195423954 21689.3557133618 28065.8083058494 21542.0101359058 29026.9994178285 27926.0795955604 23589.7270786791 27337.3047764654 38734.5493842626 36412.3369861354 29296.3210496831 26806.1339438301 22421.3567545958 31740.5523770872 26369.1695336044 32134.0228981886 25626.8600343367 26684.7979993627 21974.7044680977 37452.9203746046 35766.9429754689 38863.2526683223 26320.9504970808 23586.3560546312 28146.7312438822 24283.9509660021 22908.5916595108 25808.3874500213 33701.5171997638 18650.8365144655 35861.2972541963 38233.4051778179 37645.0274179328 26880.0823267303 20703.4114239986 25557.8498364357 24860.1532621178 35599.2981802967 41494.1538218978 34360.551924905 5967.428227 5814.618356 8181.88322 5383.827547 79959.6664666657 80100.1709235875 17291.8916831856 22425.3682991832 15533.4498036531 16422.9717019812 32378.619343256 FA(16:1) 5465727.05676104 51735.80813 53311.51131 60883.29404 57519.10821 15972058.356969 15483510.7515332 7355053.37599757 7257011.61767178 21086911.7554864 21094196.3635323 5901519.71526376 7099848.75239921 7063073.33813877 2913788.21638225 1619110.61673204 1919910.9402135 1501128.50424071 1408528.59799014 4493600.52932089 1497011.61179403 1870310.91979826 1835830.30625594 5899499.929563 7286202.58503555 1492130.86409407 1993845.67473163 1537527.90153455 1902512.80711752 1751972.8650889 1610274.45521026 1800030.10454894 1259552.78474414 1814874.20919833 6104958.96757858 7588381.65571415 7768822.78622993 1711380.18474819 1429684.28288859 1686628.82457118 3033096.55155973 2096016.36879171 15929005.0765608 2658767.10234262 4382737.63858661 2216986.26900568 6390215.75005224 7489978.54292277 1755442.34940404 2166085.83064077 1744196.30156151 2006092.99462059 1729489.0184833 2089926.93711213 1419761.20848325 1898616.77409301 1572219.62238694 6144354.52825913 7301410.12945712 7422779.75536034 1489493.15098189 1357718.42770543 2755190.70482033 1374768.2737045 1268544.15468026 3813014.90857261 2790972.4142695 4290086.83811039 4646599.83232694 6175794.40301751 7450278.54352202 1847722.96976312 1355558.07768878 1683126.50381077 1373704.52931637 7394271.547828 6161517.79221068 7371015.26974789 109586.5405 85471.51316 75015.28535 73843.31688 16237127.9952926 16194614.4019044 7957041.60069714 8031330.02279839 21938383.0494737 22149468.7066468 7980631.24648337 FA(16:0) 10081589.0426748 704184.2558 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12029496.5921567 9787400.00395067 10182715.3390481 10690229.0354586 10896799.8930961 10537233.7969734 12312381.6197736 14160782.6153416 14927416.6927018 10844302.2870177 10315596.4413715 10632547.9174996 10426952.4838418 14861853.5998395 13723371.4387981 15011259.0472706 1338324.797 1182821.189 996461.6637 1009361.819 24771732.3153095 25232183.3133571 15695860.2504986 15792264.6134134 24970036.1720976 25003304.5362102 16012635.5012613 gamma-glutamylisoleucine 2210.10005167046 nan nan nan nan 2185.82479336591 2078.90902368038 2033.47404129765 2006.37583275589 1434.65482788645 1684.72877414766 536.635908796507 2604.57403349264 2109.74569908584 2149.85045528422 2286.0714823265 3104.36357182565 2824.61044607287 2673.62917657102 3572.48145586294 2638.4471586156 2300.83912847558 1979.83894907762 929.376232564393 2227.21250454753 1478.62429543327 2768.85570155485 2347.50439124205 2097.0452488395 2807.6576848726 1760.24103076979 2298.97394596631 1651.24356004416 2297.25560373457 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9489.95610419841 18127.3869031293 6409.61157186789 10549.6355710833 13819.4137585639 10737.9762684017 12132.9250671966 12841.4313506412 9631.05881851466 6384.88247948026 9836.42394684077 nan nan nan nan 9863.58637077314 8823.20770743115 7510.1114022227 8543.63556304121 7491.71778940521 6680.17578194811 10977.4673367715 FA(17:0) 808025.037069866 21042.85286 18322.44628 28558.08999 28642.25877 2794907.08765878 2708449.94170042 1506186.34539586 1501877.43681136 2765625.7686659 2681351.39566835 792550.93759684 1191844.29809729 1168258.31049637 472870.428306205 518906.638874594 403011.326971164 449469.377798153 457009.809339475 968862.364883259 432459.130803633 318094.265261366 343019.681217986 792724.320233915 1275198.36601714 439354.825650047 625561.333765242 337361.90150767 376789.605150794 503549.700841827 447823.140376121 520902.730217494 484957.829161988 689320.734985734 807750.113449881 1267127.0628831 1282949.25206825 411338.616498287 350076.458999649 400834.402603775 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192951.172483881 97584.8856356559 80058.333980484 86486.4222113152 84609.2976666613 196291.883136177 161942.000079672 203556.524155907 116419.3213 50154.12648 31330.5205 26316.16555 259464.742277902 269208.510263621 255033.800046061 252001.2796564 300843.563071324 308726.727819827 215044.227456036 FA(18:4) 114764.243451471 nan nan nan nan 484355.094249441 459700.382210593 197413.32794235 197737.578984357 2666908.47200575 2671172.57575448 103820.805513494 146611.802882832 146075.969673825 4691.74129458247 3667.14967227942 4170.13122002055 3601.09561682647 4235.0120633284 7687.71313019962 4610.85071122895 6806.42691033015 4714.10727697946 106524.737397381 146214.072530959 4506.76419387422 4057.41733913185 3976.44438884821 7379.79274614506 4004.22504322613 4292.92886372113 4755.48419724548 4053.27571710903 4207.58328949073 113699.482582147 147569.615321361 149612.746516678 4282.69606406161 4350.43591184154 3581.77271624792 6267.00632510218 5110.39451995103 8981.86914386726 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1382204.99447624 1238310.31220947 1070941.91559322 1511891.28777455 1866176.06847829 1279289.55633158 1400483.04095812 1261272.81624363 966013.977346443 928922.472715137 1278448.8567351 1827994.37380783 1273380.46077296 18854.21203 11222.41835 10511.94929 9852.840034 2594443.3371931 2665875.81339684 1315656.16355257 1342422.37937915 2711469.59757585 2653434.48916206 1327426.04144796 FA(22:4) 6430815.50610413 33858.77192 23132.43794 23991.79288 26152.77912 11491513.3824509 11285619.755499 9919797.5673263 9897702.24579678 7940010.36228134 7901598.93547772 10645074.0870865 8928743.21658163 9020435.24868754 8754819.95101271 10131290.5259373 10135122.6547341 8203130.69351207 6943334.36227206 14240166.3028756 8295943.64818409 8327487.1359263 8190550.55753495 10791973.6165094 9122941.57727111 6596199.03676144 9877925.87711427 8066980.4648847 8130296.96153055 8884678.06898402 7222247.44226465 8960185.27762002 7395512.93547994 6888790.47589491 11214308.8307269 9206141.22581006 9399818.91684105 7506251.43876441 7223477.17668371 7336808.23114049 10917651.5070781 7924377.57383531 6355169.010702 7663711.1120043 7978908.2036038 9959322.29078427 11238428.6054233 9129369.21763654 8074132.37559703 9085121.90784284 9169952.87389594 9007595.41823111 8539652.35888565 8859101.0086855 7266445.24022925 9257139.07469944 8606792.54816062 11004656.305156 9019431.34452471 9076765.07174227 8017742.77121653 7798901.18734714 10465902.53733 7442507.46757234 7151448.77602425 9210340.40440281 9266975.71907416 6619288.9332253 9147082.35505905 11242788.8419626 9113063.21524918 8822576.91802448 7229853.98938207 7632823.49353647 6067974.56586822 9019771.49631752 10976658.408034 8982770.97781453 45292.49024 37558.09375 34776.78911 33012.65144 11260889.3482988 11453044.7156007 10255486.7713963 10460949.8780282 8414766.32524224 8468517.63699256 9539557.91081727 FA(22:3) 123935.500129579 nan nan nan nan 623884.886953267 609170.858436906 364953.602777556 363064.427189868 592418.079899067 584897.583600845 166478.404621995 174746.247966826 171244.201190332 108917.265394465 111192.930121643 125457.263327365 100853.771288378 72722.3056124714 240207.706374515 76202.4238592048 90372.4129575327 119916.492077346 142188.389306351 169533.466695675 74986.5874563597 108661.180448146 96334.6023391822 85708.3413098312 104200.69985813 102486.64404452 85749.7736489113 75063.2428681671 78258.8725055826 150057.448219765 176149.915982474 165086.793745312 95911.4717467547 93575.2058709019 74542.6296729866 138453.473253896 96679.4938176617 583255.447320475 89874.8130786081 137012.408246774 140757.931293494 160124.213740045 172261.727704303 84277.6167630222 96862.7848244414 114164.124629725 108630.215040458 83122.7400921281 125867.107660373 70851.8874558602 103649.622360218 100131.480386389 154397.563066948 159593.752171762 161020.999970379 62772.2848663439 75193.1335507152 133297.083811386 83464.4662969791 64655.8375042188 124164.865548792 139130.152549762 141754.514169331 158187.338166755 153596.44612352 166824.356256216 94286.9094618782 65041.7732657645 80437.2214133992 62349.8765884712 165679.479044002 157688.454530775 168810.255435111 nan nan nan nan 599619.186110866 609687.574588607 367245.28586448 370398.376254554 620962.874728189 610314.72199865 165954.535715154 FA(22:0) 23259.6882965765 nan 2872.509231 3893.754527 3368.596663 73439.2822976186 78120.5295563023 42113.1689024142 42038.1237062793 44488.4709676569 45257.9826766152 23178.8142515129 24153.3432414739 25212.2178222165 12873.6196113327 12025.8230905606 8496.34392301061 11718.0103170464 14745.305442108 21606.6539053842 9323.44367906884 9490.85530765246 10436.6797357998 19462.4941256434 24624.3275180339 13893.1919206224 17985.0263516281 9198.32804623308 12285.1217489499 13341.1368329259 11900.5822538396 14399.8243161672 15805.5920470648 10224.2732836076 20508.8943313737 27993.7249855332 28544.9747156716 11018.4935593623 9042.18525733397 22619.6922215067 18711.4466927336 17804.623411998 31252.5157229445 18812.8312675476 16055.0137757739 12598.0025792537 21835.4565959217 28866.1705576341 19050.7051814785 18550.0367551046 14008.1282827862 21110.2994552666 14589.5807755391 10681.8389192425 18622.4449934563 10793.3380541826 13698.5718332972 25830.9844218338 29597.5571564843 29539.9295061395 18512.0139349459 13904.6249241531 22850.5965786763 11972.8858792305 15723.7586599655 11008.2020307607 23263.2570161831 16377.9063937594 25912.157672491 27559.4754949618 30181.0847386216 14072.1725612849 14603.642167228 16021.3726031552 18056.5069459609 29741.0345857318 26602.5729043354 31718.5428023 3575.943072 2818.459527 4181.190502 2954.466798 83841.3749443518 87426.1687687617 48300.2773173627 46048.1608905029 50996.3281321932 50667.5172846587 29385.5013210332 AMP 54605371.4365128 nan nan nan nan 7432362.1731393 7515900.98170094 3972651.3832343 4013892.29362015 5215900.53853115 5199260.88181896 55276377.6608256 55821002.8388903 55842309.1240234 58483550.0347794 55764314.9378064 58171576.234469 57062124.5015797 61414850.7153454 55711985.9547617 58351421.1927523 49355250.7927487 62361061.8320206 55782523.6949055 55972040.0793371 60608950.2089935 58557765.2731918 62406960.3862072 59270752.0476869 61497917.6368859 59170093.4280298 61264418.8395077 57509847.6654801 62596874.6297202 55444971.5021947 56078943.7389476 56488074.8172098 61453620.0179859 61228135.8724489 59921973.7419931 56977726.9418141 60823396.2371275 63804098.6448766 61245979.2465407 57641660.6346928 58664776.2176861 56139845.9465435 57003040.7794361 60370309.6173522 60556238.2648765 57890238.3016693 59659903.6377823 60427915.0762945 57901890.4213495 60138975.8780384 59122848.8459364 55038239.553153 56815366.5286727 56592695.1393674 56603505.2428572 59643276.9164888 59334775.4149569 56714891.8101966 59861428.1298078 56533783.8181801 57717735.7805887 59530212.6739171 65593180.6809839 54945013.7192242 56142488.0169131 56165170.8050633 61163897.7029711 62323798.3973616 61377204.9164784 61830682.4714864 56650181.6757347 55715523.6694103 56164456.3679779 nan nan nan nan 7990751.01239556 8063757.56502004 4303866.2374657 4304438.63940707 5617833.43361166 5518225.99918912 57045658.643958 FA(24:1) 31605.5217590676 2098.037314 1610.757073 1503.973734 1601.313096 971233.60384968 937483.707347607 576448.454142205 560077.86714887 266277.303491732 265812.916442741 34418.7740240317 38480.9204732862 39280.8864509143 25114.1389875826 28883.7537610046 22903.4163235822 29934.3780503746 22109.5928166364 37276.1172966256 25448.6375820695 17390.1382976245 11993.0988414665 38072.0506540809 36316.7670552682 21376.9682847839 29012.2299190719 15946.1872525476 17345.119428832 22690.0027458843 21952.1965702157 23724.4571036864 26709.3920095789 21253.855918019 39307.5028185087 33969.8093898479 39816.3814432221 14588.25837732 22896.6934219737 20859.5820081 25829.7763467715 26208.6623984984 63921.9012921164 27415.7737883077 31815.7098436355 22576.7258680607 39552.6384365953 40550.687361311 28793.5191140856 28016.4972575776 31683.8970734762 34605.7517449817 24487.6013113399 22364.2924779493 27967.8586326662 16938.0708683516 29000.9592251305 42072.5671635619 44298.6465770967 41183.2118903829 33351.6546123536 24551.8098016627 24195.2564506468 26179.3118375561 27167.8966198808 20361.8683681263 21817.3336461242 25995.512969329 41663.5295314568 45630.1839188692 45449.2995407713 33257.3480384441 25066.3919165372 22836.0988530983 24297.6493357935 45476.9170393998 43177.7305829868 43517.7293938937 3644.723693 1866.40819 1883.756561 1551.421548 1054261.31679134 1081183.14366648 649245.567651427 630497.231079511 311226.536493227 304106.792195638 44981.4950383751 FA(24:0) 3970.78264700481 2683.659801 2460.52159 2720.264501 1997.837352 43729.9721895576 38068.2048443332 25331.7124902403 24233.791112418 31848.2588187373 32949.8488366172 4122.00253049639 4170.23989471384 4178.45457835224 2642.82816082633 2260.88726004189 1662.52686783567 1944.17996683336 2596.32999198116 4428.99636092726 2164.64645243568 1549.88605291949 1929.04002347323 4266.35808735076 3722.90364360158 1844.16163439946 2542.59759509137 1588.47235894024 1855.99515037237 1979.69978960331 2300.15905776713 2312.49808297697 1568.18977163435 1956.4423335553 2726.15547407186 3665.70381922797 3241.88561617551 1462.86695794185 1530.59042850506 7643.35356696039 3110.44595484069 3022.21569384928 4587.68982512786 3010.07602762866 2559.78487579776 1680.57877025813 4121.88213835268 4139.23237465992 3673.81530988806 2887.97573288447 2095.91452992926 3880.98070857086 2710.77456319801 1709.47755821898 3593.21968036455 1658.27019822846 2523.68504455104 3655.04298809559 4469.83350975535 4727.64761180219 2425.47564604612 1813.64712341801 3413.63181548322 2132.78512899433 3478.81590937884 1955.999963303 4277.64612452733 2552.4492845934 4375.9155499605 4671.44185454584 4877.48198853671 2966.04687192029 1935.60768154479 2611.84055149949 3082.27483331946 5204.01838563497 4744.72739407002 5286.50404197806 2696.830767 2454.530938 2878.683802 2203.622827 46987.3392267731 47621.7316169219 27994.3535419348 28042.4044486302 37604.1419527528 37263.1478170477 6393.60044285147 sphingosine-1P (C18) 298849.183209817 30150.9514 17655.72099 13164.5037 9770.854967 176217.347825949 101123.440065959 93562.6012119301 86464.9812870014 41455.7831073991 39330.1160082434 184497.219669758 295962.146735979 300094.606769272 584627.346704512 574952.021363783 515090.720762134 703407.018558031 534051.950363385 307395.623019243 650731.745317622 361959.682013755 426913.282288584 201593.10150182 312102.771229617 680078.920879978 467297.254987984 536307.146030333 433370.789783293 527811.238072448 409690.607520205 530871.632780223 606689.003495899 434552.067080929 189630.981785588 284885.817248968 278919.485353496 362792.872868684 566407.503661285 621791.953001978 360323.323077825 652452.333278702 605350.129984427 185563.249393538 488654.751809012 495263.016019063 202283.262176809 289160.972791087 608991.365816526 654893.27142275 401764.393654438 686420.973016552 455354.603932272 377272.612031609 465501.239114465 509904.251702295 496975.675459802 202036.358417816 285833.93788928 291264.465320912 700024.782068466 523422.941338845 249240.007746697 619521.427305908 465333.283569516 372567.22946677 299687.90149819 602797.938608101 654389.372454238 206263.568532608 288975.218456948 655920.96260687 647951.624029448 394414.824791002 403071.800476151 289530.345705055 198043.16722877 285997.499987834 113026.7254 58289.3289 34194.32131 29080.57965 67221.1311081378 64584.9643413335 68746.3836890462 73546.0978400084 38185.4718116494 35477.5102079167 281168.149071019 hyodeoxycholate 36030.9500261532 nan nan nan nan 17196.9015959316 14367.5179190494 34942.1910377353 33285.7492310638 687811.697377117 680224.427528307 23570.1895971365 38063.7971298384 34417.6098870491 nan nan 11345.1176004969 nan nan nan nan nan nan 29065.7706992268 41369.9183850362 nan nan 24811.5871988678 nan 11037.5581620378 nan nan 11736.3494025671 23079.0137280595 24383.409823634 41352.8957667684 39982.0281725666 nan 4169.36484436052 6975.52874608359 3638.33491743311 nan nan 16056.6432241081 nan 4579.0193088757 19079.6227374895 41798.0615321615 55224.6786131243 nan 1412.11283275913 4214.03465233076 nan nan 2704.31852640947 nan 1515.70473106388 18536.1397401917 32678.1716529539 37953.3207192503 4557.42345818269 6506.88186310893 nan 3693.61142339606 nan 7671.88591734444 nan 8396.05091165749 10028.8529273711 24135.2526182097 36021.8527365246 48470.273560188 3237.2832995505 4192.87139453972 14094.7006134577 38538.3248371256 24428.0456297634 38645.9843274162 nan nan nan nan 16449.0326373647 15263.409875252 34215.8399347942 34513.3648150955 701800.578124956 714400.40257476 36866.3602331882 alpha-muricholate 110021.837710753 nan nan nan nan 322874.97501204 313696.735861489 598045.061933798 595429.502905981 1629792.90068864 1642416.7243131 51992.0233794969 112841.023011694 111718.5296288 2501.46924005165 2701.48610505269 2545.94150795172 21359.1299011515 1837.45907038536 5652.09321322089 18557.4110580852 3713.3659609208 3920.48888562695 53394.7152133047 110295.068847226 14217.5397931006 3265.0514948808 18227.2610980292 2158.49181247288 6659.6610064773 2173.43929551305 16515.9777700897 2380.06547004775 112056.983540161 51194.9387033518 111548.251216403 111715.879831231 2736.36627672115 1963.67511175688 1136.4474869711 2340.15954752655 1593.00891052482 3319.62264677595 20831.0821689328 1643.29698139125 2352.30332289032 53991.6194706428 116034.292772816 125122.425547807 2119.87985376013 13520.7340670123 7844.27514813505 3720.43291801141 4547.07963095646 6134.88376185175 11997.0068656359 1977.31875445409 55440.6991501246 109662.497026568 112394.126254505 74418.7498893687 2242.15306165572 7663.96417056988 2297.985951583 2098.3473406662 143852.590656965 15194.1592498328 1743.87765548768 2584.5698135864 56030.3986691204 112897.828570826 256520.575720873 8218.11045769174 8298.89161557619 282528.914321824 114282.668280042 53687.2399372396 116154.824169251 nan nan nan nan 303908.389421552 304598.836157781 591139.172099796 596387.583629645 1635862.00222154 1629802.49121274 112552.567522312 beta-muricholate 109649.928741895 nan nan nan nan 321787.363974349 312500.204215674 596846.121978848 593922.081597888 1626080.75956265 1638429.99247768 51240.8421694217 112102.600073461 110913.67619849 2277.80294137028 2210.70836118843 2360.79166103236 21069.0786008775 1442.76437386126 5462.06440564004 18250.3983718385 3497.40599231118 3399.00031988723 53133.6428823225 109189.842765363 13436.8689105105 3265.0514948808 18227.2610980292 1903.70199922532 6402.98751484182 1899.30212189414 16456.389822993 2126.60925538791 111989.379542673 50528.1858467882 110933.445784708 110961.820693189 2209.10244105276 1491.88002523684 941.585889993726 1838.10108318071 1369.72614428048 3259.36993279535 20690.2641974666 1303.85993017367 1821.419626465 53393.0616548139 115443.014136184 124479.864157592 1390.13683025728 13223.136676313 7593.59346301275 3188.0548787204 4195.5003776157 5569.05387496932 11757.9220503444 1770.92280828136 55207.9439489275 109170.630109824 108076.794523159 73805.5197988783 2101.36529542797 7284.4081858722 2068.80314626828 1789.54467625474 143610.057865874 14711.935827703 1562.00195191416 2166.95635344637 55199.328759291 112296.112445625 256074.314248821 7770.08908678326 7978.17331647694 281962.736867385 113583.779437853 53269.9279491618 115445.057885509 nan nan nan nan 302830.216487167 303986.487510877 589550.748554762 594927.253956387 1634095.00990458 1628322.09301978 111854.908115565 omega-muricholate 109727.614667504 nan nan nan nan 321926.145065218 312570.577316249 597637.789446347 594888.885572699 1626483.13642115 1639619.78581907 51526.2198081606 112154.52512308 110762.315510373 2371.54246368612 2210.70836118843 2427.00499441675 21069.0786008775 1442.76437386126 5462.06440564004 18250.3983718385 3497.40599231118 3567.73949854424 53133.6428823225 109276.016423704 13496.6996901029 3265.0514948808 18227.2610980292 1983.12665601246 6476.73458951622 1899.30212189414 16515.9777700897 2259.27711963773 111989.379542673 50612.8534865892 111114.815733615 111188.693264664 2209.10244105276 1574.86657193003 941.585889993726 2030.8012405999 1445.81359077119 3259.36993279535 20690.2641974666 1363.36087076443 1892.24884515117 53393.0616548139 115624.426725276 124554.221999216 1516.60166811945 13223.136676313 7593.59346301275 3315.71132613505 4328.46145632402 5626.64046934828 11757.9220503444 1770.92280828136 55369.4298524244 109241.966659259 111261.565972514 74088.1698223066 2160.58983756061 7433.49733381783 2182.41920138565 1789.54467625474 143762.042277988 14972.4679060473 1687.86459183608 2239.81353013313 55199.328759291 112408.17768715 256074.314248821 7770.08908678326 7978.17331647694 282149.908570695 113695.506213712 53348.8451634176 115657.73789429 nan nan nan nan 303143.149493844 304292.435931345 590693.74418888 595922.752674669 1634956.22900073 1629152.29449409 111936.638023372 cholate 105811.411800121 nan nan nan nan 318245.452477039 309616.719485739 598664.787932375 590152.326542826 1621729.01332353 1638006.33212386 49801.1394682911 109882.88602945 108079.002952331 2371.54246368612 2144.11946030125 2280.40256637077 21069.0786008775 1442.76437386126 5403.02669849392 18250.3983718385 3497.40599231118 3399.00031988723 51328.6685618046 105772.352173999 13436.8689105105 3265.0514948808 18227.2610980292 1903.70199922532 6402.98751484182 1899.30212189414 16456.389822993 2126.60925538791 111989.379542673 47289.9561694834 108756.425286172 107300.794730225 2209.10244105276 1491.88002523684 941.585889993726 1838.10108318071 1369.72614428048 3259.36993279535 20608.9471842842 1303.85993017367 1821.419626465 50808.5278598311 113081.483296955 124403.169806846 1390.13683025728 13165.0101814249 7593.59346301275 3101.08605136912 4195.5003776157 5569.05387496932 11757.9220503444 1770.92280828136 52371.7682943138 107235.386377695 108158.182511584 73938.8710450188 1959.30891280292 7124.44029318974 2125.61117382696 1789.54467625474 143544.265950775 14549.9647118575 1562.00195191416 2077.50463200379 51690.8560879307 108787.388253128 255955.641564149 7639.54282190205 7910.44296106156 281887.094110738 111374.87074052 51537.2171203422 111730.354612409 nan nan nan nan 298379.569617474 301741.130576043 588491.656220619 592496.659044772 1630191.10356596 1625319.13268065 110151.460086938 tauro-beta-muricholate 67250.6080603183 nan nan nan nan 527932.532610072 527807.310748182 152421.654025183 153585.592629672 41054.6494776969 37492.27591133 33284.6637200064 64075.0923684146 60198.6898870006 47278.3578962823 39601.8219456759 23718.9050396658 22585.5626599617 121047.710993661 92343.2722841719 11535.3191590677 61048.6274978903 6922.1814824895 30266.5033637795 66522.5333645904 127867.740825976 60964.8122001676 54219.9180912839 30180.0579051522 23327.2083795121 18904.8232014721 291108.93521671 108427.570221006 36451.4686812284 30950.6289049436 67068.2793492128 59411.2188757686 20919.116465328 22712.9778816038 16397.3566344816 276957.462971543 89645.0921178825 43013.7823008964 20345.5247378522 23864.8388042935 264754.329558689 31798.828687946 65762.5199010035 89524.2019464779 128542.449069457 32282.5293649277 104940.562077708 60947.7244663898 33731.8314870399 65866.843928379 231737.707387132 128301.362989315 34167.3055922658 66202.5611774112 62657.9625662419 65066.8550313629 44170.6169130324 33772.8315778683 53713.2932531907 106536.02338262 52004.3663629625 18543.1603702652 40889.3776939072 91733.4344260088 33435.7050318839 62435.0443385937 35614.3502955038 21372.9072659979 48223.0312593262 210902.334126763 53039.3103190799 31396.4689252729 66381.573200682 nan nan nan nan 583305.861208943 536534.225874311 181087.711017501 179189.689942869 42364.5393474174 42453.1568318238 69691.153463059 tauro-alpha-muricholate + tauro-beta-muricholiate 103531.059639886 nan nan nan nan 592472.201659157 602761.023116602 301670.682452696 304446.026379355 58463.3462431018 59019.8334184376 93951.8209847226 96243.3392550751 98442.4019840105 52489.5534924942 41263.2113854612 29396.8573973447 31048.9202152404 129836.22790897 114648.663541925 17021.0767216127 91817.1236713377 11763.281032178 91900.1904802434 105618.085906142 190591.059989312 63604.5921332364 115739.832741119 43222.2361824876 35789.8628803192 35553.0372028017 278289.326032504 109416.538655038 80831.8701355969 95377.2836034159 101642.165582443 98812.8531790126 38995.5022862602 36746.3388709109 22631.4672209797 300882.873942578 105970.524090394 62829.1001097196 43557.3407381958 28601.9362484972 266114.629752412 92690.7461973336 97019.6136717379 135243.52769416 150671.762987069 41036.9248142936 140096.397639894 66944.0771933693 42298.140035298 69375.9144552176 236366.719535789 129708.5334811 98067.2878467618 96194.733555388 100774.422354132 78815.3726826019 59518.8286585447 40957.6427259639 65598.9048921827 117386.820367217 79853.5038689059 30270.9264461815 66875.9448005675 84777.5443826668 95259.3864162963 101347.118793984 70427.1129887162 26272.4604104261 76081.8517493332 326397.129808487 97851.0069182914 96904.3757981047 104905.030751021 nan nan nan nan 664629.49258061 649693.638544319 325377.602734574 335130.113316497 61219.8588204228 61081.2319963973 102829.113703069 tauro-alpha-muricholate 33353.987415072 nan nan nan nan 101714.166644912 103347.277434444 108792.900620102 101877.63641615 59939.28327698 61313.3342760751 23516.3924552087 31295.599829273 32814.810258062 9262.37752375887 9954.22375520433 10145.8515509422 13760.0148630755 21059.1197128506 29550.0262201024 7291.3018452737 33445.5816970895 5136.86817366378 29963.6098969575 35747.9373917299 59573.5295547695 12247.8071190319 53591.7264379531 12182.9056801202 16985.0552680351 18723.6458209678 39877.2532739361 19965.9767076883 38647.061539686 33655.6609812659 35296.2034120812 34127.095020337 18153.9994406497 15420.1800601995 6479.97610434427 49182.9997289129 15506.6071077132 28253.1000229855 17598.5162514933 7531.43406937869 45632.9955839728 31447.5166294619 36781.1022025517 57203.3319043123 21975.8615571972 15039.3731088364 53261.1058841218 15098.330443394 17527.8562402745 13030.3894756089 36194.3042196646 19629.1656690319 31764.2641420783 35977.9338914618 35235.1100173524 16743.2815642282 13498.6688731022 10201.3545376755 15427.8584147612 20711.9212369934 31623.5619803651 10522.4608901444 20707.9602737071 25047.5509588482 32026.2482764599 32270.6900531935 34668.3540737321 6792.96397699594 27772.8167426993 122274.355461204 36898.4035951542 32523.2450971215 35435.1380426087 nan nan nan nan 98737.8750549112 102454.417709653 102017.10508476 110032.333299225 59738.5025961461 60531.756422056 29253.6544467828 taurocholate 349743.051461916 nan nan nan nan 2424595.35961931 2244896.79715456 1028413.85684264 1012084.02086742 154949.677642714 159028.454288751 354718.537044398 375834.245084747 356302.160418371 138568.866855275 56012.427123997 107533.102646346 93064.9877784132 320962.764827055 231738.280116679 57002.0435699735 332412.315196879 33478.4485479553 378707.9446297 357137.607778108 827459.357691311 196048.77171198 591192.470556959 82410.3245950368 127192.74228978 100892.329751982 784875.077906546 231042.992237308 267934.004639271 398166.242939666 389340.611542121 381077.804866336 119871.229300472 120434.835785245 40485.3598928068 1129519.1330509 219703.565536666 269916.850983202 178691.054618324 67242.7188683377 623791.548400112 395533.794949176 397123.653892362 701583.284699594 337965.521076152 69364.0727007437 619902.925030528 200559.851611452 153309.768419495 198883.691537211 887395.849158337 277131.013375719 407151.226410516 382698.838962536 384649.107510577 293573.725793048 143127.85035853 85106.2915361819 154313.435669481 323224.199011272 361736.047149855 103844.107340833 232774.219137911 457728.540956387 415533.737274977 401409.545639411 296810.66635895 55740.033071385 384842.522017549 1231518.56189886 377406.884486518 411567.973146441 396990.925939283 nan nan nan nan 2243556.6819388 2251046.27945541 1075533.74488073 1058392.40455194 164984.357944487 157773.253109929 372741.126757983 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name formula mz neutral_mass refmet_name rt lactate C3 H6 O3 89.024824 90.0321 Lactic acid 1.07 3-hydroxybutyrate C4 H8 O3 103.040224 104.0475 3-Hydroxybutyric acid 2.15 2-hydroxybutyrate C4 H8 O3 103.040724 104.048 2-Hydroxybutyric acid 1.85 serine C3 H7 N O3 104.035524 105.0428 Serine 0.6 maleate C4 H4 O4 115.004424 116.0117 Maleic acid 0.75 succinate C4 H6 O4 117.018124 118.0254 Succinic acid 1.56 threonine C4 H9 N O3 118.050924 119.0582 Threonine 0.64 taurine C2 H7 N O3 S 124.008024 125.0153 Taurine 0.62 ketoleucine C6 H10 O3 129.055224 130.0625 Ketoleucine 4.49 aspartate C4 H7 N O4 132.030424 133.0377 Aspartic acid 0.61 malate C4 H6 O5 133.014624 134.0219 Malic acid 0.85 glutamine C5 H10 N2 O3 145.062124 146.0694 Glutamine 0.61 N-methylaspartate C5 H9 N O4 146.046024 147.0533 N-Methyl-D-aspartic acid 1.03 glutamate C5 H9 N O4 146.046224 147.0535 Glutamic acid 0.64 histidine C6 H9 N3 O2 154.062024 155.0693 Histidine 0.6 FA(8:0-OH) C8 H16 O3 159.102524 160.1098 Hydroxyoctanoic acid 7.67 S-allylcysteine C6 H11 N O2 S 160.043824 161.0511 S-Allylcysteine 2.39 phenylalanine C9 H11 N O2 164.069124 165.0764 Phenylalanine 2.9 urate C5 H4 N4 O3 167.021624 168.0289 Uric acid 1.25 N-acetylleucine C8 H15 N O3 172.097624 173.1049 N-Acetylleucine 5.41 cis-aconitate C6 H6 O6 173.008624 174.0159 cis-Aconitic acid 1.23 FA(8:0-COOH) C8 H14 O4 173.081624 174.0889 Suberic acid 5.71 hippurate C9 H9 N O3 178.050624 179.0579 Hippuric acid 4.33 tyrosine C9 H11 N O3 180.063224 181.0705 Tyrosine 1.65 hydroxyphenyllactic acid C9 H10 O4 181.049724 182.057 Hydroxyphenyllactic acid 3.76 indoleacrylate C11 H9 N O2 186.055924 187.0632 Indoleacrylic acid 3.59 FA(9:0-COOH) C9 H16 O4 187.097424 188.1047 Azelaic acid 6.68 FA(10:0-OH) C10 H20 O3 187.132924 188.1402 Hydroxydecanoic acid 9.11 kynurenate C10 H7 N O3 188.035624 189.0429 Kynurenic acid 4.35 hydroxyindole acetate C10 H9 N O3 190.050324 191.0576 5-Hydroxyindoleacetic acid 4.97 citrate C6 H8 O7 191.019724 192.027 Citric acid 1.07 FA(12:0) C12 H24 O2 199.168124 200.1754 Lauric acid 10.74 FA(10:0-COOH) C10 H18 O4 201.112924 202.1202 Sebacic acid 7.47 tryptophan C11 H12 N2 O2 203.082624 204.0899 Tryptophan 3.59 N-acetylphenylalanine C11 H13 N O3 206.081824 207.0891 N-Acetylphenylalanine 5.6 FA(11:0-COOH) C11 H20 O4 215.128724 216.136 Undecanedioic acid 8.15 FA(12:0-OH) C12 H24 O3 215.164724 216.172 Hydroxydodecanoic acid 10.08 FA(14:2) C14 H24 O2 223.169024 224.1763 Tetradecadienoic acid 10.67 FA(14:1) C14 H26 O2 225.182924 226.1902 Myristoleic acid 10.96 FA(14:0) C14 H28 O2 227.199224 228.2065 Myristic acid 11.25 FA(15:0) C15 H30 O2 241.216524 242.2238 Pentadecylic acid 11.44 FA(14:0-OH) C14 H28 O3 243.195924 244.2032 Hydroxytetradecanoic acid 10.55 FA(16:1) C16 H30 O2 253.216824 254.2241 Palmitoleic acid 11.37 FA(16:0) C16 H32 O2 255.233824 256.2411 Palmitic acid 11.64 gamma-glutamylisoleucine C11 H20 N2 O5 259.129424 260.1367 gamma-Glutamylisoleucine 3.99 gamma-glutamylleucine C11 H20 N2 O5 259.129624 260.1369 gamma-Glutamylleucine 4.15 FA(17:0) C17 H34 O2 269.249024 270.2563 Margaric acid 11.82 FA(16:0-OH) C16 H32 O3 271.224624 272.2319 Hydroxyhexadecanoic acid 11.23 FA(18:4) C18 H28 O2 275.198824 276.2061 Octadecatetraenoic acid 11.09 FA(18:3) C18 H30 O2 277.214824 278.2221 Octadecatrienoic acid 11.3 FA(18:2) C18 H32 O2 279.232624 280.2399 Octadecadienoic acid 11.52 FA(18:1) C18 H34 O2 281.249724 282.257 Oleic acid 11.73 xanthosine C10 H12 N4 O6 283.068124 284.0754 Xanthosine 2.79 FA(18:0) C18 H36 O2 283.265424 284.2727 Stearic acid 12.02 FA(16:0-COOH) C16 H30 O4 285.206824 286.2141 Heptadecanedioic acid 10.34 FA(19:1) C19 H36 O2 295.264424 296.2717 Nonadecenoic acid 11.91 retinoate C20 H28 O2 299.200124 300.2074 Retinoic acid 11.11 FA(20:5(5Z,8Z,11Z,14Z,17Z))) C20 H30 O2 301.215424 302.2227 EPA 11.28 FA(20:4) C20 H32 O2 303.233624 304.2409 Eicosatetraenoic acid 11.48 FA(20:3) C20 H34 O2 305.248924 306.2562 Eicosatrienoic acid 11.69 FA(20:2) C20 H36 O2 307.264924 308.2722 Eicosadienoic acid 11.85 FA(20:1) C20 H38 O2 309.280924 310.2882 Eicosenoic acid 12.1 FA(20:0) C20 H40 O2 311.295624 312.3029 Arachidic acid 12.46 FA(22:6(4Z,7Z,10Z,16Z,19Z)) C22 H32 O2 327.232824 328.2401 DHA 11.46 FA(22:5) C22 H34 O2 329.249524 330.2568 Docosapentaenoic acid 11.65 FA(22:4) C22 H36 O2 331.265524 332.2728 Docosatetraenoic acid 11.77 FA(22:3) C22 H38 O2 333.279824 334.2871 Docosatrienoic acid 11.98 FA(22:0) C22 H44 O2 339.326824 340.3341 Behenic acid 13 AMP C10 H14 N5 O7 P 346.056124 347.0634 AMP 1.15 FA(24:1) C24 H46 O2 365.342624 366.3499 Tetracosenoic acid 13.08 FA(24:0) C24 H48 O2 367.358024 368.3653 Lignoceric acid 13.72 sphingosine-1P (C18) C18 H38 N O5 P 378.241124 379.2484 Sphingosine 1-phosphate 10.67 hyodeoxycholate C24 H40 O4 391.283524 392.2908 Hyodeoxycholic acid 9.98 alpha-muricholate C24 H40 O5 407.279724 408.287 alpha-Muricholic acid 10.09 beta-muricholate C24 H40 O5 407.279724 408.287 beta-Muricholic acid 10.09 omega-muricholate C24 H40 O5 407.279724 408.287 omega-Muricholic acid 10.09 cholate C24 H40 O5 407.279724 408.287 Cholic acid 10.09 tauro-beta-muricholate C26 H45 N O7 S 514.282924 515.2902 Tauro-beta-muricholic acid 8.89 tauro-alpha-muricholate + tauro-beta-muricholiate C26 H45 N O7 S 514.283124 515.2904 Tauromuricholic acid 8.89 tauro-alpha-muricholate C26 H45 N O7 S 514.283824 515.2911 Tauro-alpha-muricholic acid 8.79 taurocholate C26 H45 N O7 S 514.284224 515.2915 Taurocholic acid 10.51 METABOLITES_END #END