#METABOLOMICS WORKBENCH efahy_20230425_000068 DATATRACK_ID:3965 STUDY_ID:ST002646 ANALYSIS_ID:AN004318 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 ST:STUDY_TITLE Gastrocnemius 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-02 Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- raw_file=20191016-EX00979-A003-IN0028-CS00000MP-02-N.zip SUBJECT_SAMPLE_FACTORS - CS00000MP-03 Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- raw_file=20191016-EX00979-A003-IN0028-CS00000MP-03-N.zip SUBJECT_SAMPLE_FACTORS - CS00000MP-04 Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- 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raw_file=20191016-EX00979-A003-IN0028-S00042077-90578015509-N.zip SUBJECT_SAMPLE_FACTORS 8904857C-2073-4BBA-AC7C-1EC239E5BFF7 90581015509 Group:Training | Timepoint:2 weeks of training | Sex:Female raw_file=20191016-EX00979-A003-IN0028-S00042078-90581015509-N.zip SUBJECT_SAMPLE_FACTORS 1F9BD644-303F-43E7-94BE-FF6654306F5E 90585015509 Group:Training | Timepoint:2 weeks of training | Sex:Female raw_file=20191016-EX00979-A003-IN0028-S00042079-90585015509-N.zip SUBJECT_SAMPLE_FACTORS 0409BED3-F9FE-4C06-9920-74F5E5CA04A3 90587015509 Group:Training | Timepoint:2 weeks of training | Sex:Female raw_file=20191016-EX00979-A003-IN0028-S00042080-90587015509-N.zip #COLLECTION CO:SAMPLE_TYPE Gastrocnemius #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 ST002646_AN004318_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 CS00000SB-02 CS00000SB-03 CS00000PB-01 CS00000PB-02 CSMR80008-01 CSMR80008-02 CSMR80009-01 CSMR80009-02 CS0UMRG01-01 CS0UMRG01-02 CS0000OP0-01 CS00000MP-02 CS000QCMP-01 90265015509 90585015509 90222015509 90218015509 90421015509 90567015509 90283015509 90560015509 90292015509 CS0000OP0-02 CS00000MP-03 90426015509 90412015509 90245015509 90266015509 90248015509 90422015509 90581015509 90281015509 90450015509 CS0000OP0-03 CS00000MP-04 CS000QCMP-02 90254015509 90423015509 90578015509 90252015509 90449015509 90289015509 90258015509 90430015509 90576015509 CS0000OP0-04 CS00000MP-05 90227015509 90217015509 90223015509 90406015509 90571015509 90444015509 90587015509 90559015509 90439015509 CS0000OP0-05 CS00000MP-06 CS000QCMP-03 90564015509 90410015509 90232015509 90416015509 90267015509 90229015509 90251015509 90420015509 90280015509 CS0000OP0-06 CS00000MP-07 90225015509 90237015509 90239015509 90259015509 90441015509 CS000QCMP-04 CS0000OP0-07 CS00000MP-08 CS00000PB-03 CS00000PB-04 CS00000SB-04 CS00000SB-05 CSMR80008-03 CSMR80008-04 CSMR80009-03 CSMR80009-04 CS0UMRG01-03 CS0UMRG01-04 CS00000MP-09 lactate 19157.38431 23081.09915 37889.80006 37222.57115 2778052.516 2839349.176 2601628.833 2567099.378 2741996.402 2769580.061 1001471.527 1612830.691 1583479.667 1293613.391 1034207.072 955546.0949 823485.5509 1162850.423 3038062.268 1964234.684 1039710.46 1026572.899 986102.4557 1649872.835 801367.6529 1224874.402 1371474.037 1269319.219 1277621.037 1103785.153 1571639.572 1021033.819 1048274.409 1040488.149 1571260.989 1591605.99 1485205.225 839218.4419 1295071.629 1862643.582 807775.3466 951168.3298 3531829.781 1464194.19 1403004.863 1141311.525 1592795.04 1263187.079 933973.9136 850940.9348 816638.7721 1119478.755 1039111.411 1397704.878 1165007.981 789769.1943 1133454.535 1626600.881 1846322.423 1520592.186 795233.7602 599253.5243 1113926.999 3992513.619 1455578.529 1604932.336 2310359.085 1185153.88 1048435.943 1542393.502 722797.5607 943185.8991 690931.0965 957132.6692 698893.7598 1745179.861 1090834.396 1624541.498 35579.33011 35045.76721 19518.63016 20412.34411 3244691.427 3239563.884 2666632.925 2767455.311 2533184.317 2565676.516 1565868.682 2-hydroxybutyrate nan nan nan nan 398054.6956 391260.7656 233280.9294 232647.0206 185506.3245 191039.048 327662.8527 199717.4579 201173.2768 86834.9774 226744.9637 150061.6705 229907.1799 190127.3179 251699.5998 268120.8492 216333.748 154953.1831 334841.5405 195158.9028 131075.2782 73716.96369 279437.7176 274522.7879 226444.1306 244725.4645 352102.8965 84334.61684 172533.1578 334325.9638 201553.5351 211647.8402 471800.7188 109435.0798 235289.0805 288249.8833 146399.7629 172091.2769 94714.75753 114348.1693 169751.113 338940.8038 203521.123 92398.44841 286234.3783 139277.9463 160904.2153 202378.4064 193687.4229 259751.1147 179702.0886 226122.79 334660.8096 201427.9649 211127.7104 317353.2706 203972.0931 183455.8146 147116.4969 141121.4222 224935.6407 227203.9373 139489.6205 114104.4727 342388.3915 210202.4823 139873.7239 153802.5865 111883.5808 89244.89149 153544.1024 204562.0854 341187.8855 198382.7985 nan nan nan nan 412154.0589 408832.6199 232877.4065 227854.8926 192042.0017 189367.4952 204897.8039 3-hydroxybutyrate nan nan 3878.739813 4165.52636 152204.192 156915.3357 63993.16219 71795.53645 220273.3317 211363.4862 212767.4592 118782.5671 126569.8179 72089.57014 170129.3211 73661.97528 88600.25073 70161.26942 199906.8896 102059.3684 131825.6733 71681.3314 251674.3184 125309.9461 65972.48358 66564.55953 263453.6878 203461.3539 176213.9665 59690.78557 242851.7283 65200.34674 82857.29082 240535.1948 119278.1145 130616.4046 438904.945 49422.31122 178280.2106 241038.5443 61900.65567 87066.00909 115213.0217 77517.58073 210453.3744 234636.6577 125763.4261 59385.78494 70256.12575 85680.4357 121578.4755 151424.956 114599.6772 237117.8111 182933.6481 87501.15771 247384.8754 122251.7766 129146.2496 251312.7227 156646.6015 60730.2595 97411.27484 106726.8666 84093.90047 198017.4611 119384.2114 85963.9057 238629.3498 121060.9339 71077.44009 57791.8226 51883.45809 78690.35851 49727.21256 150296.5196 204972.1008 118458.7218 3168.481503 3823.725566 nan nan 157123.6555 163931.7176 59364.99975 63329.95712 237534.109 218098.3323 120934.9645 serine 3388.553555 2979.603733 3389.452857 5106.39748 28906.15909 29724.3295 25711.98212 25645.7351 30480.26833 29331.43333 30448.27906 34959.5027 36303.31349 42334.04189 40811.14324 36414.36823 38010.72727 33623.61533 44263.78523 36738.83505 46722.75309 36661.2676 28217.41865 37177.55145 31773.54528 45356.31684 45880.33138 40308.51637 47313.31384 42656.47885 41739.01193 36666.18505 36046.0298 29239.3056 34579.2779 37586.16755 34784.47937 36167.75043 41618.67303 39503.28382 35217.15185 35190.17151 37856.21634 32117.25194 34818.01096 34487.73727 37802.32469 39716.58516 42362.47103 38398.33644 42359.28312 46799.61268 37958.31501 37375.78886 40852.03461 41791.16569 30989.90489 38056.90409 38850.40051 45194.3249 34436.18115 34999.08633 44496.85029 42058.54719 37123.80669 36014.62815 40119.20485 34413.53532 33789.38699 35751.91763 39298.03628 37579.02864 34424.35884 49488.95188 47969.59016 35529.44288 30707.30974 36840.48847 5170.33987 4909.83914 2851.972257 2196.4103 28914.85806 28784.96925 25555.34237 25414.79313 28530.54177 28339.86691 39231.47928 maleate nan nan nan nan 549530.8713 520529.5546 397082.0729 413075.6148 439368.3811 449140.5524 202275.2027 335392.9082 312213.7694 269851.0433 313291.3286 403109.4629 337300.9308 387843.3303 346683.929 370967.9055 226641.1028 266558.2832 202595.3189 328577.1717 265016.9563 341671.3088 407167.7085 317058.1653 336388.8811 274532.5606 333293.0315 321315.6854 276640.5657 210559.9298 337506.081 340821.7921 357520.5475 268869.8699 224106.3189 418803.1978 336364.1397 323851.3527 458217.3631 293361.6345 318902.1621 223620.9973 339258.1714 291771.5004 271727.0765 313705.1164 346121.4728 325257.319 282052.7733 310871.956 321420.391 317892.6423 206662.9772 351632.4575 368175.421 423810.8844 273613.7543 253870.9108 254229.3468 431513.2447 526273.2611 496064.9279 326765.657 408331.2071 222102.1221 331588.6178 309300.1049 326922.5636 257710.8313 284709.8693 212500.2422 378469.5538 211230.1661 311210.112 nan nan nan nan 590907.1291 639661.3126 454138.8515 445698.186 442901.4415 445380.317 352383.0655 threonine nan nan nan nan 21518.4713 22450.08026 20623.53364 18519.47214 17170.06066 19492.67003 6541.160106 17199.51376 17003.84941 17466.29875 15874.28837 20384.81714 24582.12099 17708.29491 18869.74884 21288.27966 13163.74159 17218.55711 5739.501478 16610.66593 18738.50548 18707.87998 26155.16512 14543.48291 19651.13613 20784.80291 18133.78326 16818.55596 21535.03885 5602.396696 18708.59878 17953.27395 16668.46091 20347.27886 16929.31852 17250.96989 16675.23223 20230.22383 21906.15129 14403.53069 13432.06512 7091.210115 16492.66982 20959.66153 17439.45402 19040.43117 17292.57422 17498.75169 20085.81078 13509.91125 17186.94289 20027.16631 6667.198472 16620.32082 22679.47949 17384.64868 15831.72532 18165.82056 16728.56451 21926.18196 24617.5969 22036.13105 16343.14234 18634.8633 6571.083997 18137.04028 22591.0664 21356.54652 21409.76528 17849.81433 16331.48745 20585.23424 6454.586365 16854.05994 nan nan nan nan 25269.51944 25749.39264 21047.89255 21472.13288 17400.11241 19463.00372 16623.84564 taurine 175569.4935 173538.9066 46879.24758 63705.96958 10156495.05 10094355.57 10005006.1 9958575.288 9660395.237 9809504.464 11229550.78 6968386.703 7093212.93 8513996.093 8433161.507 8974565.825 8379721.003 8936444.295 7135506.325 8034438.646 8281883.913 8408165.624 11169659.76 7017747.951 8351884.248 8200628.204 7391216.626 7383096.142 8705896.592 7561219.372 7157624.252 7795257.694 7497166.907 11103773.09 7113173.676 7030013.999 7548318.279 7348438.727 7788171.889 8069848.303 7716060.867 7857873.007 8497692.03 10025174.32 8160269.657 11283998.49 7106313.737 8322563.358 8365875.43 8308842.628 8137055.432 7925799.885 8141708.696 8047817.081 8293637.146 8995572.269 11112352.73 7141435.334 7119812.847 7439212.334 8417478.064 7680160.985 7801043.67 8098021.293 8935137.853 8461544.174 8051982.659 8368235.443 11256248.76 7072581.817 8753229.665 8231296.232 8586486.579 7956229.629 8824817.955 7161629.047 11344383.89 7124955.797 84306.72099 88991.87255 184008.0746 186851.9191 10301479.87 10553355.2 10377898.08 10569132.05 10107227.44 9997883.649 7277207.449 3-methyl-2-oxovalerate nan nan nan nan 209832.8009 200606.3835 56668.33994 65147.06893 142614.8496 142940.198 74515.28076 106719.8589 113680.3785 116389.6016 115242.497 120737.5569 114242.0359 77627.24633 179133.4444 114871.5923 80719.55444 86689.94441 89829.69577 107936.1829 93802.88818 71674.66553 176220.6114 146388.7213 100566.1487 97705.86706 134926.4426 90943.70986 100533.4344 77532.99259 109811.3651 113585.646 246160.2873 99495.29473 97106.84521 149173.0389 107059.8118 94657.94548 118637.5181 81049.79513 88008.79895 86373.05101 106170.249 96929.86271 55187.71974 110055.7197 117212.7389 119207.5792 97482.76748 164062.0363 77205.7914 115699.3083 89322.52463 102660.1594 119103.8891 177034.41 79772.71643 67008.88135 98171.66574 115196.6326 120667.5546 148786.5629 88480.53398 104505.2026 79775.2067 97800.80326 96817.68081 104935.5412 95219.94214 78051.87713 75010.26498 121797.4637 70692.1327 103878.7339 nan nan nan nan 179766.7166 180613.0078 50845.74946 51717.72534 132749.0426 129641.8872 101867.173 ketoleucine nan nan nan nan 214251.1133 220400.4652 90472.67034 89164.5207 205550.3517 205041.5116 127563.6944 164568.9795 164654.331 167518.5861 156024.2494 164522.0575 155041.0836 116294.5921 255861.9651 167345.5432 135211.4304 138280.0886 125541.0566 165535.2637 136821.3448 129492.8533 275776.697 214519.4878 144656.8877 138654.0429 169538.5664 140629.456 141062.97 122104.1066 157971.1989 152556.3548 269793.638 162258.3437 138768.3064 181371.334 177475.1877 141862.2876 181923.9237 121666.6475 134307.1394 115417.9136 165773.3803 133290.1926 80142.83645 190090.6503 163134.2219 160288.97 151177.5878 216746.9403 112290.5684 165409.1758 116400.0195 157232.8615 156819.6135 218943.8064 119092.1108 93603.37202 154840.8253 186395.3507 167219.4066 207515.7502 153790.3576 178406.8795 125781.6165 149050.6996 136188.6202 153146.8902 154083.6853 124606.1704 116391.3037 154558.0632 122486.841 160874.8881 nan nan nan nan 204699.7776 210475.1751 80797.22971 89246.09586 189373.0527 202730.296 155195.1436 aspartate nan nan nan nan 39856.40107 38354.53077 46472.16211 47822.35496 36605.21629 35358.01022 49210.32946 47904.53077 48332.35227 42214.01551 58962.40298 68749.12357 64497.08947 76535.86854 36794.14751 49927.33892 47746.49165 68671.32599 49658.06938 45097.93971 60469.19988 52903.82284 52212.35466 43504.20571 57671.6037 45283.69719 51095.08945 50705.88819 58791.7766 47442.33721 45991.46037 46920.00436 45099.11845 56522.63731 46118.25827 51165.09249 57122.06121 60243.2417 47444.87567 63017.5019 51649.93716 46088.27477 47861.66327 44641.50057 52861.73657 51350.63724 65747.44196 54983.07348 51815.0796 44070.45451 67971.12659 66660.71404 46358.61483 45566.16442 44709.74619 56459.22075 51546.83246 60559.2337 53645.54562 40727.21367 58274.14533 65859.19399 41219.57222 62858.22877 42487.66436 46486.12362 52774.85683 56936.99538 58504.51638 51682.79041 55044.96441 47062.03951 45518.27564 44879.94743 nan nan nan nan 37127.86568 36439.28846 46008.06983 42519.53408 33656.12932 32702.24651 46830.80108 malate nan nan nan nan 797435.5773 757451.4149 417654.5423 411655.9515 630831.0227 666029.0225 643865.4807 312168.4441 302380.7506 256534.6544 264967.9059 357494.6402 241557.6741 283950.8463 351426.8031 317391.8803 207057.595 223122.2577 605442.8512 301976.0868 194543.6534 307854.3531 349544.1895 301477.5196 309968.2762 227421.8159 311209.2736 268112.5952 217032.0779 600842.631 301160.219 297904.9215 314657.1192 193982.2306 198694.774 423537.0596 253996.8169 263621.8685 425089.4315 254555.2736 324460.3358 620124.7413 282580.6738 280018.8344 275131.2352 225401.7757 260391.5463 265605.2964 241093.0688 281280.7515 306914.0719 229943.937 545941.1373 289431.3309 289932.6865 336627.6338 218589.9801 217898.1668 220745.8524 384764.4956 322384.2986 388556.8837 334077.9777 349507.9299 584620.0372 283394.3164 221359.6787 233988.4137 197877.7291 206774.3059 197094.4671 294083.1368 587149.3566 294149.0744 nan nan nan nan 702754.1273 654833.8731 405704.3673 393722.9909 609447.055 588487.4899 306616.9334 phenylacetate nan nan nan nan 122793.6673 121169.3143 68651.37655 63075.47512 89920.1399 88022.14779 67041.7019 65248.5126 68134.56576 56349.57868 60725.87184 82862.07523 70627.72779 63744.39354 50234.30428 61777.74144 49525.49745 59350.45059 64234.93469 60029.60199 51088.25587 51150.77914 46143.71273 66988.7379 46846.87265 63700.15085 57675.13853 72866.66065 58580.64674 65676.63852 59710.22023 69125.89434 48738.77114 45761.02872 52075.69041 75727.69599 52477.67301 58351.14366 68058.51483 47673.03031 45467.13709 65787.51262 68842.64851 74547.08301 67118.72047 72201.56156 60687.13254 54558.95453 61659.27212 62026.21063 53268.49941 56048.36602 62988.54921 63391.80147 65408.06012 60617.01208 54774.37367 61487.72018 50167.39726 63444.81017 67571.65395 80691.61117 51637.5549 61858.84589 59105.20191 63217.16946 80502.85724 65694.72991 61035.73561 58199.71906 62045.75844 60732.49309 63952.73508 64458.47385 nan nan nan nan 118615.7865 109707.6714 60535.97309 62577.68386 89379.12784 88863.0532 62458.12515 m-hydroxybenzoate nan nan nan nan 15528.53898 13944.6776 12884.72169 14631.75379 22145.63278 19132.0563 11685.56456 22145.69355 18762.30396 10356.2131 8571.146274 14683.88731 18882.53175 11969.75253 7935.423585 13683.4662 7348.891438 12119.98122 14720.86573 17349.91562 12382.5381 9821.30087 9271.813866 15732.95279 10823.2282 13831.21243 5742.469435 20408.30682 14523.99372 11423.85796 22873.0319 17101.40326 8147.509895 13255.26213 7744.839378 7401.356967 9840.745311 14922.05014 12014.4692 13705.09152 8692.493774 13000.46808 20662.61791 13268.66043 14201.04986 17420.41602 10192.35267 6447.823179 9571.154734 8710.921847 5594.821592 16398.73836 13307.01778 20610.9872 19109.03492 15640.26061 10774.57797 19549.65135 11262.01121 69496.69542 13659.75244 10843.91907 6992.875501 15198.84179 11722.76447 22252.49287 16218.08286 15176.88315 14310.94309 15547.24477 11307.47168 18653.80718 15024.63917 20685.55314 nan nan nan nan 13728.46566 15826.78994 11761.40586 11903.51036 24743.38273 19181.55789 20456.84786 glutamine 17275.89474 17526.41302 9228.773039 11232.41654 207219.1818 206916.3152 113218.5469 156395.1976 214124.3648 206384.6062 228864.5593 208445.9942 192925.1707 228650.7732 258926.0792 230327.327 246721.5739 234651.0607 305330.5661 248892.8948 277805.5634 235097.5966 257878.792 214316.6901 248571.6159 223418.1584 262427.7649 279822.1443 256853.9605 241930.6767 275093.3828 190792.5889 283821.0753 252267.8713 209612.609 222367.7623 287559.7958 241900.4936 260088.2945 235367.8099 223571.2827 230250.1709 224002.148 270418.7298 213828.2659 254327.3212 210810.2429 184908.9918 243177.396 191442.8394 235204.1033 263823.805 224219.5109 268208.7359 219638.5917 247549.7892 248168.4716 205377.1855 211421.75 271313.4314 244000.5897 231191.544 218251.2003 235043.5946 212268.617 218840.9062 242558.6278 212154.4411 251429.078 194515.8711 191813.2968 208034.5677 198891.1182 249516.9496 216697.1538 245495.2941 222511.8164 204944.7597 8972.313542 13063.34059 20523.19063 17473.60643 193901.8011 191147.3549 130009.4597 133688.5872 217592.1071 193302.691 202821.1907 glutamate 4221.447705 3790.14363 4032.47985 5471.4055 163989.3617 160308.4123 224700.9935 219345.8243 110841.4428 114733.7901 83133.88934 170896.3253 172869.6287 171930.3846 206683.5701 211453.3979 230533.2305 212268.6934 161369.5765 226391.9606 137430.563 166905.954 81558.13104 172183.8626 180139.2385 187020.0007 170246.7221 188053.2073 189154.2079 164503.2285 156389.6241 186177.7047 180069.7026 82549.88057 167916.5609 170110.755 196698.5146 147195.8108 150216.8977 224476.8108 133742.2745 224686.3883 234412.3111 142767.3768 170724.056 90566.09042 173224.3666 193395.6333 194752.9046 193701.2878 173124.887 138143.3066 163893.6503 168993.9259 134017.1211 195841.5809 96178.52841 173930.1128 196592.0475 203256.5201 201659.25 163516.3053 175802.1627 229196.1752 216033.3664 242963.4234 196837.7057 181452.8882 83219.3506 164536.5744 216160.585 202759.9892 147775.4472 205586.9082 135829.3747 188868.6701 88372.69072 172276.7478 2530.840474 5212.312538 3283.498898 3354.10819 172928.9936 176352.4673 231941.222 236277.2266 108211.1551 110001.1148 170145.5373 histidine 5547.428181 4207.059925 4847.553846 4772.600654 415498.7896 407436.494 396390.8425 390859.1478 398295.3296 407893.9149 524497.13 387079.5826 400653.2898 458465.3277 458805.7882 334999.6965 388423.195 425029.2694 444934.9457 425099.6327 497278.3864 457827.3032 510835.1062 390624.1201 442640.8525 453984.4173 449048.5974 421644.8214 412996.1345 411662.5037 465942.4855 412286.8152 454413.8537 493287.4013 396215.9399 385767.7548 451375.8261 440476.3503 509465.6261 442181.2435 414821.2279 396731.2951 476808.7814 471742.6086 471988.579 495905.754 392626.3063 362477.1171 433348.0323 358583.7767 448080.1835 476464.6663 420289.5351 461281.0457 460760.9613 473710.5405 494011.433 389320.9734 386623.7517 459400.5477 415310.0278 426165.0931 460518.361 436187.6329 443040.7911 433464.6655 463856.3194 374379.1416 501238.9078 389540.1639 364481.6248 404154.1811 421672.0155 415145.3155 400965.4944 386014.9959 507254.5815 392310.4294 5354.625886 6087.89526 3596.604751 5068.75345 394932.2744 402097.7727 379939.7804 398628.8799 401031.4938 393765.3682 392202.9689 FA(8:0-OH) nan nan nan nan 11866.38982 11111.94646 4216.663866 4097.212648 7701.727636 6110.231566 8292.614651 9314.41285 9159.9752 5918.120694 7439.355922 7521.273626 8477.509831 8955.992264 6553.759796 8750.677928 6394.313809 7424.948752 8054.075698 9189.093678 7319.442036 6151.604632 6285.206338 7677.485314 5726.658567 6933.623237 6962.10184 8029.846725 9871.212751 9316.043837 9948.38724 10786.28996 6119.292937 8346.547244 5954.540437 7774.768062 8313.955179 7782.334103 6749.979655 8385.985721 6609.582363 9103.03021 10000.62816 8643.685082 9240.790945 8627.813039 5487.088649 6405.989671 7423.728059 5875.044033 6794.832444 9279.283211 10035.6555 9952.617174 9063.488725 6504.504785 6903.00662 8390.602848 5638.546898 5864.154723 8645.265717 6930.279822 5874.257925 7761.990249 8830.362 9709.699273 9374.830895 7651.97308 8812.681879 7377.059603 7757.154438 10539.73354 7262.059497 10609.67976 nan nan nan nan 14251.45804 13849.22602 5031.846057 7472.854029 8300.653324 6826.795343 8878.313434 phenylalanine 2289.66308 2413.874438 2235.980973 2249.572576 1875226.732 1845372.994 1660643.319 1666961.691 1355457.841 1391025.83 1065813.098 1537315.019 1545353.556 1465541.246 1296467.013 1787922.245 1680287.172 1428772.588 1347605.011 1515015.509 1366369.128 1646523.931 1101564.584 1522086.557 1644585.135 1437815.919 1450576.599 1438429.311 1240011.708 1517432.421 1417553.551 1644525.55 1404363.933 1089743.131 1559434.801 1557998.538 1374013.594 1443062.881 1290784.859 1536247.315 1343812.128 1557210.484 1715794.612 1295001.491 1450895.951 1102176.397 1566997.328 2031669.129 1745191.907 1846723.542 1596347.192 1459941.017 1462217.671 1425694.367 1637361.399 1621264.906 1077084.984 1532039.624 1553269.843 1644650.84 1193807.831 1592903.888 1616796.632 1491157.037 1610907.989 1651710.154 1483629.132 1559643.483 1113384.709 1546625.615 1984579.418 1641549.422 1771071.544 1533264.658 1433258.62 1542075.712 1143869.106 1545521.962 1700.809968 2037.529932 2312.463903 2148.208766 1889899.324 1939666.913 1717205.963 1744549.57 1422989.132 1418220.348 1556732.558 phenyllactate nan nan nan nan 1425.856682 2478.368189 3764.371332 3132.971684 6569.575906 8540.312004 5904.845671 13100.23307 13542.76658 5756.576656 5940.858905 5413.840584 3526.713672 32238.28964 5167.069669 3758.091984 4148.318769 22574.54504 8164.949759 13800.26473 42026.27419 5159.378758 5716.5526 3807.97941 2995.048812 32447.86124 6121.529663 4706.847088 28705.96603 9691.578132 14533.71185 14739.05732 5424.380977 47514.85659 10595.28564 7444.537578 4789.999121 3662.567222 6628.407492 20349.75184 3112.128819 12226.82535 13114.29043 49673.71151 10130.27947 28465.56468 7292.370446 4119.915304 3215.886941 5346.04983 6401.668436 23304.42661 9785.826737 14572.78964 12139.42187 6026.73443 3461.119628 4132.984832 1847.043035 6228.261344 5588.6572 6423.359996 3978.588405 4784.787474 12134.01784 14531.21051 4876.78778 5574.46613 35954.26783 7483.863017 10328.361 12498.68848 7127.697537 14918.02741 nan nan nan nan 3919.216691 3373.187866 1139.305415 3103.112139 9213.265991 9592.411448 14977.32755 urate 20568.17383 17432.89036 18260.07443 18494.65176 1695910.982 1642438.363 400452.3477 423987.7265 672586.8393 675087.0287 425362.2324 272123.1118 292548.2621 178059.4497 217003.788 294006.5316 193273.1554 167511.5125 335725.8162 203157.8635 283267.5157 213003.6916 412337.2967 284316.1418 149247.0086 312316.4118 379285.8731 301905.2132 288787.1708 134585.6979 222371.1604 101543.7875 209261.2948 401462.2395 274640.0889 292748.0677 264789.4927 140975.198 174214.5275 246846.5557 152981.1579 188304.3476 276188.0173 61912.84339 172692.4931 417690.0032 275967.4915 212212.0632 227200.1946 142693.6025 204953.0631 239685.6246 120317.3685 165212.3467 247503.2094 135418.4383 402878.1897 270844.1101 268146.9864 259212.6836 178692.9161 224440.97 307786.3339 252588.3649 142688.956 216412.264 225073.8304 206882.7774 387273.7034 275628.6042 213197.1012 178337.0514 121574.8166 260543.8224 88493.04149 263142.6729 393848.5899 277645.2712 15882.97517 16086.83464 17005.08726 16109.43205 1619861.62 1539886.291 398171.2107 407854.3089 649032.0086 626266.148 271860.9263 FA(10:0) nan nan nan nan 4741.86304 4305.070238 4937.415716 6255.046262 6049.769364 5870.786001 7142.065635 4652.450175 6798.48992 2934.267778 6209.014546 7224.304747 4803.822032 5970.812304 5940.428282 7153.555026 6737.680914 5625.544794 7248.803178 7603.890758 5453.024415 6923.351037 3954.864441 6320.778998 6090.680607 8842.185101 7255.958189 6022.160065 9325.822508 9002.585713 8862.958143 8551.281389 5631.19235 7270.642544 6355.662579 6297.804414 7440.085811 7813.196671 6582.389359 7113.691743 7361.358717 7785.735891 7543.402329 6111.289014 5083.202359 5508.208348 6327.110362 9080.437575 7028.697097 8835.54786 8504.741108 7942.685169 11462.27381 8670.759102 8308.26563 8347.77892 7681.327457 7085.318238 7157.352652 7097.52209 5667.261161 9375.999963 5425.312948 8833.250605 10440.21217 8829.781729 6483.971076 7251.950464 6242.861872 8407.509486 7178.538135 9966.382833 10902.25315 7443.749287 nan nan nan nan 6648.4613 7299.539298 6812.701488 8206.639804 8002.695828 8337.622297 9306.283689 N-acetylleucine nan nan nan nan 14303.13957 15674.15291 8666.808145 7828.877331 6992.302788 6143.847604 8987.600004 7676.653859 6752.005629 5945.220363 6731.38726 7256.381599 4789.940378 4896.012557 7938.399561 5975.061169 7654.738651 5130.070544 7685.183481 7351.56808 5345.022578 7051.126819 7831.729144 8189.824404 7609.24031 4917.570139 6173.631772 4997.460514 4665.070908 8084.870053 8291.255294 7112.656671 9524.348932 5660.008161 4887.546267 10044.25409 4070.140523 6642.256348 9723.177934 4965.841849 6750.870785 8049.951064 7746.372916 5071.981236 6386.658253 6118.260432 5050.031092 5888.396053 4923.0317 5406.664881 6602.312957 5408.475392 9213.247564 8092.4733 7754.190628 8007.338444 5420.896481 6336.497416 7357.81967 8902.212252 5403.630541 8888.241917 5505.970497 5299.869157 8646.461242 7430.606655 7071.929297 7420.584361 6006.224596 6615.818926 5546.861049 8623.619215 9097.384081 7796.83748 nan nan nan nan 15635.98333 15698.00529 7391.61019 6800.07029 6040.231916 6182.612426 7897.526424 cis-aconitate nan nan nan nan 20233.41176 20300.66748 15304.74655 12032.76114 15491.89439 15471.34744 7993.803403 16009.94306 12353.79362 20325.39482 11329.09957 14959.04595 14375.34986 12208.59009 12416.532 14488.65579 11888.42547 12174.75902 7084.934155 14902.39003 19670.51958 13692.13821 15919.29321 8552.308889 12735.77309 12377.37627 12253.54763 15663.11359 15196.44791 10633.55226 12855.31583 13470.77599 14439.21661 11157.47957 10049.40784 16529.2318 13958.21151 13883.56338 18399.31658 12799.79201 11675.72729 8756.759471 14770.75661 13284.87797 11263.30495 15097.51933 12724.43236 12026.38968 10776.88875 13587.82728 8852.555162 14570.23103 7767.755205 13161.16133 16129.31137 13009.56917 13656.11908 10195.40518 11645.13405 17801.03871 19015.2445 19168.1545 11648.56971 12892.89381 8566.4977 12943.96021 17983.34367 13152.67465 12095.98636 12433.02222 10716.59949 16343.21762 8073.695944 12634.28764 nan nan nan nan 30001.57506 19897.5958 16917.81565 13975.25936 14863.78023 18030.79578 15946.48167 FA(8:0-COOH) 6338.280958 6223.637649 7345.533057 7274.514313 8038.811467 6834.830942 7197.847301 8305.891791 6962.917731 6196.375757 7354.87034 14243.54383 14768.0729 7267.541577 6320.604199 7191.844337 7433.105481 7221.51974 8572.877079 7266.534532 6482.171015 7604.346893 7804.065591 15941.2865 7038.611579 6655.758134 6671.45458 7187.175146 6798.428847 8428.133907 8524.804201 8754.704141 7288.705957 9377.362097 13896.60915 16228.45896 7347.701589 5957.825374 7056.076414 6742.811705 7411.782756 7658.874798 8497.16423 8318.244026 6899.373552 4852.15321 13335.50032 7824.419519 6928.075867 6856.61157 8135.745449 8218.2432 7582.217195 7974.58191 7595.679946 7160.233349 7282.881637 17359.96151 12726.13049 8297.719801 7154.979126 7726.494333 8282.734857 6859.684244 6303.451335 6495.788392 8214.131666 8129.782876 5488.423713 14817.45179 6734.448885 6834.875982 8288.843102 7804.673475 6940.153806 14773.98242 6795.528458 13481.85228 7405.153565 7658.587825 6236.534977 6393.259877 7897.200029 8180.564638 8246.335314 7844.275712 6599.516447 6413.49356 15743.21498 hippurate nan nan nan nan 131557.4798 128525.7626 48598.73064 50536.66503 110470.4233 111528.6293 38173.63382 39055.8497 39540.37607 45241.41226 28894.61594 57146.51272 46564.63529 23516.94451 45440.91229 30366.4159 34714.30104 32895.22999 40546.84034 41389.26478 17518.75146 47743.69282 32542.74933 71984.92286 46285.22312 12276.09829 24678.62875 43649.14855 36158.02735 42345.04726 38062.63969 43532.06796 31567.50903 8710.89511 41953.92262 30988.21658 47885.84346 41049.24195 62427.59866 30052.79556 34164.53019 39002.8818 39573.18534 35363.10146 25061.63933 48996.99551 29236.48455 29239.96508 27379.03375 44397.50782 19936.73103 23715.73367 38928.16083 39658.73968 42767.62373 23270.51829 39797.59978 34998.3636 33725.56919 68384.58096 41647.38334 38931.01673 40596.15948 36557.54388 42486.88943 38775.53284 40606.51118 67104.45092 23053.386 58298.55074 34070.04687 38172.45258 37960.72243 39159.47293 nan nan nan nan 123306.2565 124513.2398 47601.27807 46611.39358 108290.1456 108932.5203 39834.79717 tyrosine nan nan nan nan 1352133.425 1329915.509 939558.1391 953884.1741 1184304.369 1166902.629 1217591.674 1112651.096 1147211.285 1092788.07 1162525.23 1432163.761 1433095.078 1114406.664 1141149.829 1265612.586 1112488.047 1283079.899 1254697.335 1119628.027 1211989.669 1194781.026 1110526.489 1454678.607 956086.0034 1234159.713 1183563.347 1396988.559 1238235.402 1225090.935 1113320.489 1147013.536 1012041.498 999500.6091 1176703.613 1196494.215 1128430.59 1071827.512 1000001.91 1089586.694 850911.9856 1234943.809 1110036.11 1399766.273 1210202.444 1366500.851 1243994.786 1175167.236 1233201.803 1332295.106 1176697.426 1170301.94 1251311.453 1090681.653 1119702.477 1285180.093 1091044.956 1293223.276 1148247.241 1039153.84 1407584.646 1253460.091 971116.7145 1124590.308 1208953.376 1059066.937 1355651.739 1270510.089 1190068.804 1163759.055 1128730.227 1130505.957 1127625.161 1050173.713 nan nan nan nan 1222798.965 1210140.276 840755.3485 866440.9142 1121088.398 1093140.356 1095152.803 hydroxyphenyllactic acid nan nan nan nan 120299.9213 121535.3048 80204.31805 84286.70453 104972.003 105736.7943 74871.84893 75441.81729 76236.84213 68172.0951 65481.15297 96728.8514 85315.37716 68187.66352 58039.57138 69031.60278 58342.46972 75486.04977 73294.6347 72999.46275 66492.13651 69152.05682 56859.43098 65070.5381 55340.97493 69616.26766 62261.4616 91634.12602 70502.20201 75127.10261 74635.91144 72110.44755 49006.6712 60579.24094 57763.72472 79729.10046 61275.0295 71945.29892 85553.08738 64861.07166 58098.48929 76120.83392 75710.5441 114461.2346 90015.27242 102201.6245 75401.15495 63006.92716 80576.04802 64945.62248 64695.94014 69403.77431 70045.69484 74723.74145 72325.71901 69736.07818 61603.58033 77470.62498 60575.37895 83526.52528 90302.96386 97816.66041 65196.5105 82288.62517 77036.54039 75673.42052 103917.4757 82469.66892 80937.40276 71483.37017 76052.0597 70007.82941 71837.2602 77170.80519 nan nan nan nan 123470.1258 125189.366 80609.08494 85239.49292 107001.4961 103576.4424 72396.51362 FA(9:0-COOH) 61022.5826 67306.02691 77799.5558 81990.71528 138326.5479 145952.0744 108092.6675 116120.7466 142451.5831 135531.2492 162817.8588 223356.6562 228734.7461 81840.95438 116256.5006 100386.5093 104124.4376 112046.5702 104737.1496 79308.04807 111526.4972 80492.75309 173850.9578 232881.4208 90441.12867 97237.84224 115625.5161 101049.6391 108622.2056 132841.7883 128110.0354 108698.3918 101077.1761 169869.3035 232584.508 234982.5115 86008.4726 105208.8651 106224.3139 88396.80751 108620.4231 95732.51588 97118.02791 107373.4411 91355.37642 170141.4774 245402.9804 86300.00678 87872.93045 97330.93535 93840.51571 96567.16353 122084.0046 104685.2523 95866.47415 108344.9727 170874.898 242413.2416 238043.1386 119718.9581 103909.985 117293.338 114942.6855 97505.61929 108689.3678 127946.8201 91918.26069 119589.7198 175611.6788 238546.9828 88672.18467 91194.16328 104170.1013 100523.1746 103215.1506 247688.5544 170389.5247 235213.598 80041.76038 84656.74561 64087.45979 64062.80528 144105.6603 141352.6399 112222.2769 122824.7545 145537.7809 146982.5824 240835.437 FA(10:0-OH) 8276.804999 8842.658069 9876.362673 11717.09528 17605.63172 18216.21365 12121.1085 10389.02379 20084.3787 21722.1626 19927.15393 26017.38247 27359.06115 11405.9438 13588.32177 16134.53735 14849.39845 16925.31342 18085.0327 18698.89596 15394.32803 19181.66093 18620.69926 28821.77706 12163.32316 13844.17553 10745.75419 20277.8443 13710.68549 15737.75807 19918.7959 14689.35557 14208.44618 21732.85804 28809.29805 28802.62018 14163.03947 11055.97978 14499.75651 13390.44341 12692.74014 10773.89183 16750.90864 21349.15847 15301.94258 20897.06629 25416.94487 12493.62459 23085.04868 11445.56553 15936.00136 15463.74926 17041.22287 14491.95848 14490.65934 12296.27363 18658.72271 26368.7182 24671.8125 16827.0019 16240.72567 13385.82581 11720.30137 10784.91975 9992.159395 13852.68444 12572.15064 14245.00521 20464.36636 27680.55478 17823.6628 14260.71188 13389.17283 14074.3559 14248.12724 27405.50245 18902.21805 26400.89658 10082.08238 10982.54573 8855.514757 7517.671199 18226.01924 18920.95705 12935.14295 14246.32952 19668.1544 24617.92395 28225.83319 kynurenate nan nan nan nan 25165.7444 26432.8691 18320.79558 19277.16477 26044.01644 25577.45316 4423.751735 34798.29636 37550.05717 17487.74804 17258.74037 64722.37422 28303.6347 21673.02571 65558.82737 26298.64271 89327.05558 25067.16166 5609.402285 35888.00696 34566.39715 49384.38377 15180.61061 24223.41942 35332.60125 32501.1919 24130.48677 21130.91431 69819.74542 5142.82013 33425.23053 35077.05745 58447.99959 33584.506 9873.496782 11099.89764 24596.99023 42554.36773 49198.96598 23667.92687 24653.32465 5039.269041 33188.91997 20445.37178 20296.37494 31026.8292 20791.95877 26193.04584 14520.99289 10190.5979 39206.26102 19657.83115 5429.50553 32848.21896 30434.42259 58849.80609 24252.65175 45482.69092 33513.56884 30670.44561 7027.957029 21756.88718 40260.14602 18590.17065 4869.451955 33827.98546 63581.09828 39711.23423 11703.0939 46644.56967 11983.12909 35214.82986 5752.93408 35607.77788 nan nan nan nan 23003.95965 23004.55156 14780.97293 17674.86449 22382.91074 21337.3494 35761.35345 hydroxyindole acetate nan nan nan nan 6232.551527 8015.28595 4361.873367 5217.568381 6813.557062 6284.570433 3898.03558 5709.933155 5501.565365 3725.02057 1840.218415 7889.141615 5606.025533 3162.474452 5323.349457 6147.318448 6863.879206 4329.625959 3777.133082 5112.550347 5811.537599 4504.064788 4437.2444 5290.184869 5258.399303 4251.849455 3955.541501 3722.341695 8682.401463 3725.006836 6417.441044 6324.757591 5463.111948 4161.981499 3004.584413 5217.957821 3556.614373 6407.074945 7277.910913 5064.326715 3633.86912 3639.102644 5373.441648 4837.396091 7159.859843 6608.68076 4261.213574 5690.444189 3697.205582 3049.18586 3571.508014 4199.423019 3216.519125 5696.993697 5440.615254 6622.859729 3128.123617 8936.032838 3742.217289 3202.042606 3442.643392 3584.610255 4049.114525 3222.535719 4165.540556 5836.838057 8790.368858 8321.484837 5008.77111 5581.449258 2963.060168 6307.951701 3785.458271 5490.251318 nan nan nan nan 6370.949729 7024.89276 3709.328082 5121.549612 6587.650751 7964.811401 5545.812115 citrate nan nan nan nan 3701815.178 3640577.805 2031959.524 2067299.092 2928295.098 2858181.371 2260890.082 2423968.217 2453557.488 2149631.348 2385350.252 2734418.781 2539348.319 2431819.253 2610293.94 2475562.088 2096831.166 2453519.646 2298493.623 2468077.744 2067076.489 1999715.804 2576359.299 2606199.97 2372130.133 2397922.405 2456140.627 2273726.036 2444066.687 2286472.664 2444934.732 2529880.242 2908199.792 2089195.625 2094105.295 2715545.633 2111957.338 2444246.399 2235648.493 2669133.242 2012317.399 2287249.932 2426176.697 2051392.794 2304912.354 2504040.642 1925222.217 1960596.762 2493086.136 2387094.958 1962969.301 2425277.672 2287095.673 2424482.47 2396058.806 2430535.458 2108057.389 2155470.931 1914097.355 2084909.574 2333087.906 2679176.308 2086163.72 2138998.711 2227593.514 2373720.266 2430175.983 2328028.237 2111060.498 1978644.874 2132931.777 2489504.721 2159774.055 2365557.38 nan nan nan nan 3577260.735 3518356.326 1937555.456 1969035.987 2864916.616 2856947.07 2425471.081 FA(12:0) 2525.107381 3514.176899 3588.632321 3044.575428 8269.148654 9255.773024 6726.563787 4470.120351 6258.620915 6873.449173 7244.332132 16864.46662 17561.43683 5246.685551 5485.293007 5310.393754 5331.745333 7817.611366 5097.408957 4745.558717 8629.279918 5082.630425 12024.41134 19285.80166 6763.751225 7782.637501 8107.010692 6685.054507 6548.498763 9522.154888 8793.721128 6122.349472 10559.55211 12440.32646 20011.77088 19145.96091 7164.656103 6828.64949 8351.66401 5871.120296 8434.874923 9339.445404 7095.314607 7649.748489 6453.086646 10649.51278 20340.96949 9978.345718 10129.68045 9051.324975 7273.150928 7766.930451 13996.22271 9717.901022 8562.699661 8075.750855 11453.78836 21920.96301 20901.87803 11585.71162 8165.457694 11154.20599 10578.66564 8890.715667 8897.84379 11997.61994 5831.991674 7741.752348 10503.26989 26672.30709 8891.693448 10210.88422 8285.025278 11452.27647 8192.653237 27459.69377 11108.458 25796.79957 6586.63206 7033.106468 6569.317971 5329.030757 11894.99238 14825.93138 9162.778784 11018.07758 12529.03898 11864.11129 27978.93906 FA(10:0-COOH) 8095.32689 8610.505182 10834.28486 12843.60034 31735.86553 31549.58567 21858.43952 19370.81325 27571.96101 25910.13294 34782.74171 42338.73373 41405.92609 15517.80912 14361.45845 17218.27392 15497.69329 17626.33061 16552.39992 11814.59033 12858.62592 12272.77145 35377.09984 47007.69082 9494.405602 11933.18261 17183.65496 15182.04293 17143.7915 19297.57923 21958.1653 15377.48877 17709.77122 40695.03411 41656.73181 44410.44179 14981.11115 12424.16532 16331.57938 19217.84294 13480.30539 16461.61322 19695.62553 15406.62123 15032.02305 36763.33801 42476.20792 15828.3515 14943.27262 17608.45285 15693.69318 15144.01981 18902.99389 15870.16911 13954.65376 15826.33824 41075.3574 44956.58593 40682.30966 19245.91325 15091.15837 21307.62214 15934.05292 15704.8512 15396.04499 22322.3651 15859.7628 17992.1432 39887.56876 42293.36021 14482.58938 14836.07437 15904.9014 13603.75818 13376.86069 46065.43983 41893.12495 46263.10695 15551.88696 16201.69786 9259.620801 11722.28252 36601.10488 33594.14144 21282.43455 26573.37232 28365.78569 26669.80105 43746.40925 tryptophan nan nan nan nan 2936166.013 2860753.713 1585363.571 1596377.149 2255706.779 2202308.385 1226388.024 1427239.186 1476916.607 1393923.243 1452859.754 1553557.794 1480495.912 1200321.418 1606477.184 1267369.853 1330027.062 1223458.041 1229837.088 1455343.953 1134437.812 1177775.498 1421064.388 1679265.873 1458560.507 1334942.403 1731724.225 1371374.63 1236561.979 1225449.039 1420901.803 1497371.233 2089849.217 1015150.66 1265648.548 1891156.083 971348.6081 1230657.281 1410180.502 955090.8286 1326081.721 1212068.774 1387290.124 1318501.565 1343538.059 1188087.329 1413107.996 1319213.326 1225308.413 1650499.601 1476094.669 1141496.709 1188122.147 1394019.712 1395424.089 1843252.111 1115669.332 1266076.478 1347885.8 1365502.328 1253014.36 1620732.626 1233904.745 1155472.986 1175689.174 1357857.631 1326914.719 1372346.151 1125554.094 1331655.451 1158062.749 1412643.326 1132485.758 1333065.448 nan nan nan nan 2722455.282 2670105.761 1471059.167 1483498.936 2146432.999 2111665.622 1406812.102 indole lactate nan nan nan nan 11295.96113 9170.654526 5441.341616 6004.883456 10978.30319 8215.163734 6614.371919 5027.871305 5775.853868 4143.744482 4939.681303 5445.223271 3966.545502 5086.528627 5434.401705 4416.535991 4172.158227 4919.34722 6058.339774 3936.884288 3682.370598 5164.507318 3111.741104 4285.633739 5050.346461 4166.840481 5138.060644 6089.16973 5901.699666 6296.654959 5766.221814 3946.926294 4665.601074 4683.446934 5176.544324 4585.498967 3759.622433 4461.313932 5161.430506 4766.389283 3867.686519 5355.772391 4190.958366 5316.591427 3440.21645 4777.907069 4981.391966 3514.93245 5570.616755 4600.083341 4082.423333 3546.358559 6292.058622 4963.160611 3758.605078 4088.004049 3074.362893 4409.417935 4835.078753 4163.337955 4252.368499 4804.835764 2658.754213 6050.678359 4647.217089 4626.012673 5615.386368 5063.601795 4428.097724 6136.111091 5178.318494 3792.589653 4226.890055 4262.474479 nan nan nan nan 8573.411322 10491.45669 5000.27047 4791.765018 8746.560956 7736.985437 nan N-acetylphenylalanine nan nan nan nan 7504.107407 7288.112517 5068.911858 6013.029645 6227.002417 5474.236651 6154.777294 4837.212829 5089.422968 3457.977488 5054.806169 6378.636351 5823.254426 4210.622375 4343.590038 4510.320932 5135.084006 5563.325348 8602.773064 4915.084127 4779.347293 4693.87512 5566.22967 4957.693977 4550.29629 3562.992872 4501.681779 4268.538281 5849.944884 7945.538073 4785.338782 4247.556648 6493.719171 6075.131586 4662.775674 4188.045313 4840.490335 5492.377558 5547.855259 4580.734766 4813.269633 7116.589967 4839.100401 4498.29344 6710.403245 7538.884831 5232.691777 4769.415296 4141.806851 4317.039393 4013.599565 5197.841847 8001.58064 4586.398559 4839.567648 4643.751038 3760.179001 5480.297368 5881.622994 4176.807443 5562.023219 4079.129434 4691.195946 4689.710246 8741.810569 4442.947217 6149.887265 5309.54726 5380.298755 5227.714682 5014.227988 4948.300896 8108.640615 3585.912903 nan nan nan nan 5919.778491 5811.576908 5109.473724 6067.990226 5446.804286 5351.618797 5916.771652 FA(11:0-COOH) 15923.4377 17635.87405 19599.75434 20087.26525 31453.4816 32605.44147 27633.1775 32614.16189 37964.27902 32039.61131 59795.43549 59906.27093 70132.13475 18347.48192 24513.31615 22951.37326 22589.14795 46226.07993 25492.99926 20723.24953 30657.79133 22234.88935 52895.62549 65499.47034 21670.09274 24505.28459 24099.25149 27263.64721 27339.28275 29471.34325 32126.80661 23662.07565 24211.2369 64151.76892 65538.07582 66688.00288 20000.79357 20531.50397 30451.22581 20498.359 25601.23888 22836.94573 23640.62982 24220.65618 20817.21614 54575.79618 63889.24721 19130.96273 22131.36109 19934.52315 22603.59719 22796.67874 29639.33646 25062.71289 22747.77514 24151.86596 54472.91515 62709.01037 58278.65849 27714.80092 22984.56044 27511.3562 25430.49549 21700.59662 21600.58552 28805.28918 18129.19265 26147.39148 53137.27102 62247.04312 23177.11101 22479.67733 22904.69165 22802.57792 22836.50757 66789.54607 46987.53591 67211.57563 17374.90723 19507.55165 15897.47122 17451.3109 28686.73679 30045.30232 26193.17287 27596.82823 30754.25759 30562.48004 62379.01692 FA(12:0-OH) 2641.184025 3471.346864 4520.574333 4993.503173 16279.58614 13529.52232 11003.85691 11882.19698 5273.061154 9113.332955 21902.99781 19694.48793 17369.49586 9062.187736 14156.51202 17414.52042 15600.71144 18162.75378 11050.83729 14548.12779 14538.50653 14473.88465 19986.18556 21423.56781 16967.44889 11473.56926 7952.21927 13026.81168 15145.1157 19899.5501 13460.00324 12942.29198 18866.2022 23878.51886 16523.59063 20953.03454 12698.90014 16163.20894 9384.354808 13941.89561 12374.61895 13348.00818 12531.52819 18522.20614 11400.7781 15505.7453 16682.5587 14008.19729 13369.28335 13217.21749 12005.68886 10487.27328 17961.4425 12824.8843 12591.90853 18430.25787 24442.90084 18453.40584 16611.47274 12617.95516 12928.83605 16745.57479 12123.99585 11757.55486 10935.53069 17392.14102 9276.557674 15731.72847 17405.63905 19622.20014 19427.7585 14796.17529 12582.63873 11522.229 14360.8602 18386.2019 15496.62084 16825.10659 3383.724176 5009.44085 1919.221514 2958.334246 15248.96258 17649.13705 9967.224583 10939.96797 7542.473817 5858.689778 19652.77305 FA(14:2) nan nan nan nan 4665.806115 4097.563116 3680.646871 4412.237786 3445.95634 3014.73826 6243.957617 3848.128599 4491.057151 2134.228537 2796.792881 3355.204454 4759.425417 5786.043761 3424.334117 4646.897646 4878.158212 6183.76845 6250.306664 4960.570844 4855.403221 5135.344773 4107.237779 3773.074186 4681.777321 5567.295017 6067.278532 3274.368593 6067.782949 7254.017143 5228.831608 5004.664143 3732.56519 5126.135583 3628.840049 4502.153227 4427.780996 6377.148717 4161.951704 5341.925557 4238.156767 6447.347737 5258.24141 3875.996441 4773.383511 5714.854512 4392.30168 4425.940548 5385.703528 5805.582788 6062.264868 7588.096593 8481.729374 5193.754555 5621.914387 5685.067894 6389.575032 5286.379644 5783.567069 3970.886699 4302.085335 5927.673601 4719.573255 7780.85325 7739.458443 7794.153278 6707.807073 6433.379631 4802.240054 5644.633518 6210.084636 8445.645694 9318.896761 6571.854534 nan nan nan nan 8776.262369 9233.044767 6225.264891 5666.449678 5455.202889 7069.288634 7928.692788 deoxycytidine nan nan nan nan 16203.92232 15053.12162 26870.67915 18092.99659 7265.380648 6681.49219 15389.09287 24064.75603 24570.95415 15416.22442 19736.45148 21976.86482 26703.82973 28476.5553 16414.28296 22579.73281 20288.30263 19350.1634 10236.3933 23482.84397 26229.40368 20612.49713 25018.40256 18809.5926 20639.7757 29975.3803 18947.87206 22315.00198 23704.4145 18693.21241 22472.71817 23278.02382 17725.26948 20523.10791 18635.23386 22679.92941 24125.41371 25376.78706 12015.21154 12358.49194 23102.44695 20526.20656 23294.88153 20189.73761 24546.43297 20307.30631 20379.07929 16780.78377 28979.92273 24303.1405 23556.79532 25807.22161 18179.79894 22004.62081 21209.61722 23971.43138 21344.60724 22373.50035 19129.29107 18111.49497 24451.03281 19721.42751 10641.74398 19874.15099 13103.84494 22369.83146 21384.01714 27413.32051 21606.86824 14302.77234 23779.1456 23022.37949 14526.96573 22220.04512 nan nan nan nan 16871.44701 16303.67025 12830.28437 13576.89998 7344.261517 6871.415385 21515.58704 uridine nan nan nan nan 202200.6338 202471.8296 226304.059 249858.4205 102806.8599 125370.8191 135435.8845 108003.2694 97509.22456 66290.69232 80494.93838 71537.95112 92761.00393 72312.17972 121914.577 91511.02679 81601.52119 99600.1401 133999.3112 106582.3847 71316.97409 149955.454 91465.82114 116656.2427 76369.5613 71797.0968 149170.9275 59133.96181 72752.12611 142700.2156 114632.2739 113041.9831 133584.2316 65326.86336 65518.29301 126444.8784 61203.16823 70675.565 162598.669 59041.15634 79877.35869 143569.4865 106273.0107 67162.3901 124031.3803 66653.84146 71002.82538 114262.5267 73795.52708 60789.72776 80643.47688 64143.3799 132683.7098 107714.5903 110990.6085 98052.86353 70701.94658 67008.73409 82402.30089 192025.0349 75301.59689 97520.47537 172170.0342 86402.72847 129669.2817 111714.7933 73861.43533 93238.32451 77057.20675 169519.6968 48796.79643 98870.26009 156478.0476 105988.3342 nan nan nan nan 215242.004 232274.8934 247924.0486 251704.3673 109662.2439 119775.5956 98797.46333 FA(14:0-OH) 5856.837811 7815.831296 10682.70519 7811.079283 18702.47579 22115.15816 12285.98647 13724.78897 20908.33856 17798.90958 26167.95583 30847.5185 27876.97602 13855.22031 18580.38643 20548.35039 23911.03657 24176.63001 14040.55237 20284.81687 25284.10908 19590.10183 28883.44414 24442.74376 18260.37125 14590.56 13715.36572 17664.37749 20361.50605 21792.40974 21462.19372 15546.06987 22224.44754 31343.60508 26970.828 24813.69501 20173.29696 22819.32409 17745.40098 20066.12119 18277.08062 23033.55046 16412.29328 22162.19162 13252.30448 29145.4634 26477.13111 16233.96841 24615.32874 24684.4911 17010.38871 17078.99689 21576.31886 15392.64772 20295.96095 25207.43633 28413.5064 26002.21056 25147.65764 18585.86006 16852.81862 20401.36138 14851.03026 15471.96263 13700.98464 21787.77133 14991.15825 20680.22736 28891.47876 24703.35116 25358.89731 21351.21956 18831.68474 13399.89874 20643.08252 29081.23322 26228.18501 27068.43049 4396.908854 7071.100533 6302.647878 6374.935074 21858.67407 17441.87573 10930.26687 11473.28846 18867.50966 19096.63865 27036.25353 gamma-glutamylleucine nan nan nan nan 28255.76014 25095.08535 17688.48087 17942.85717 16414.2686 17708.90858 13149.39986 18445.54714 19386.23559 17649.98604 19905.40505 23229.05972 19166.72557 20998.52235 16056.95419 19218.37018 14694.12782 19166.9627 13376.37711 20936.32161 20080.30085 15017.23188 18658.98805 21361.48341 21187.45445 18825.77462 17706.56931 18623.5758 20314.32901 13124.46954 19116.47687 20512.21227 20442.51011 17356.0257 14545.59698 21899.80801 14297.63591 19355.43084 17270.89822 18769.59313 16416.36188 13222.2768 19823.65438 15988.09175 22251.25829 16636.87845 15150.73924 14989.35681 18204.77759 17211.33686 15933.47799 19909.85852 12877.64493 20435.61705 19911.57039 19482.84321 14700.44023 21093.9159 16681.17255 14462.86787 17905.13769 20994.81724 18405.63138 18197.9214 15435.96391 18706.56925 16793.62238 19614.41752 20797.9236 15596.21879 19966.41366 18274.44305 12619.99609 19872.23316 nan nan nan nan 26008.72281 24100.13313 15780.99588 16428.43062 17055.12674 17734.601 16509.48761 FA(16:0-OH) 22315.98658 23417.60351 21324.56317 25462.68271 137462.4051 115664.5134 104145.6137 88104.87953 91397.28361 88893.24257 129822.2246 121962.7963 123696.0031 92105.08451 85301.64215 107534.9914 134735.0584 79006.62109 83364.2505 120536.6001 102699.6443 91374.13946 125757.1668 129850.3614 91166.28113 73217.49074 107334.4199 82067.15614 64513.46719 96000.0381 94936.74287 125502.0892 163068.7819 125368.8662 125198.6251 130196.8088 92989.54156 131005.6543 97097.04967 70300.88197 84912.5098 94308.75938 65174.24083 139996.5764 87267.94747 121679.0432 131151.0886 68857.14152 86985.98189 104348.8407 71512.99305 69994.02503 100061.5106 67953.7875 74697.23928 95211.34655 134520.9865 124242.4035 126840.1174 87424.04384 74189.73991 116930.5989 109360.4008 83456.36082 88351.47692 68610.04816 133551.3977 95328.5719 125544.3682 129051.587 83179.4059 84263.23277 96324.41824 63891.93254 90704.79487 127564.8016 124176.9318 128891.5254 65201.74328 41094.68793 30782.07438 29146.14608 100660.6354 102464.418 94405.61199 91385.58471 87642.69581 89786.25341 132832.2244 FA(18:4) nan nan nan nan 1334.541732 1500.20569 362.4216474 807.345833 3629.055099 2844.618309 1138.098707 2297.932773 2571.605882 1052.275751 2312.963576 2786.563234 1138.121805 2802.725527 1725.448616 2458.992833 2799.702475 2620.765069 941.7981871 2868.228097 3507.3368 4326.41277 3097.117245 3333.885272 5210.298564 2602.422284 2344.075145 3408.51803 1490.215968 1852.888719 3800.98361 3479.486511 3797.29503 1848.436519 3770.599173 5177.184247 3272.878623 4552.371708 3882.187762 2757.440097 2577.174055 2266.835258 3774.464579 2336.868198 2624.439915 3471.908652 2902.851305 3612.429957 4884.435548 3885.139867 4000.25817 2609.491582 2474.198235 4006.814246 3258.548981 4748.480396 5343.867468 4251.331507 3998.60481 3115.994682 2613.177561 9856.80271 5088.545212 6721.756665 1674.824855 5395.642633 4449.220686 4345.540287 2939.337737 3742.080588 2616.514306 5012.461132 2444.392721 4409.303589 nan nan nan nan 2966.815122 2649.061179 1299.919719 2010.378303 9476.506154 7829.427796 5016.895877 FA(18:3) nan nan nan nan 19479.60879 17860.73582 9372.042918 9911.137591 19059.3447 13651.33954 19066.50878 19980.58205 20523.03708 12428.74892 14382.25393 19649.67355 16452.70038 25142.01525 15305.64654 17618.18576 30613.84652 20183.71815 21865.0332 27493.93226 25723.35825 47804.88753 29558.96784 31769.2203 35821.75264 25154.86999 24671.98329 15975.24839 19787.09597 28665.60261 31292.54389 31798.42029 38279.87943 20145.21842 21177.3449 35864.29331 26821.05601 38873.20472 25374.02689 24594.45848 28445.34123 31921.16031 33725.79806 24716.20015 24297.55187 28580.14287 25763.80896 23830.45911 59378.05021 37795.59058 42582.2812 31602.44506 39323.91065 37946.47275 39208.20092 41888.33193 42542.38281 58513.91813 41915.89366 33280.6787 28602.52023 55477.63125 51689.61118 53881.16519 39359.83803 45402.2554 31561.29008 44465.15232 33202.3504 31628.70108 34124.43279 54918.07291 41716.41546 52297.29905 5332.500602 nan nan nan 51278.42165 50865.20575 28919.97028 30866.3986 55222.67195 59328.89076 58612.8008 FA(16:0-COOH) 8415.821724 7248.665137 9030.62895 5673.542557 19786.29197 25004.92252 19119.4179 22165.75586 29094.06319 26748.92359 50517.79836 31510.81016 35179.65065 12924.51915 18241.13693 16653.79066 17347.64944 18157.22184 24063.75031 12674.02851 21077.54761 12534.52924 49618.22628 34049.53507 15425.97454 16038.67448 19374.90293 21867.69549 16611.83331 16483.70812 23846.49063 13105.693 16345.33348 53803.42003 30888.2733 33296.21653 19361.16411 18038.63002 16219.82997 27218.30056 18537.59467 16371.94213 19799.14204 14869.53057 19421.7537 46543.70777 31795.73914 17774.78379 14879.51296 17676.02761 16936.6363 16804.90616 18903.05473 19951.28501 18640.39451 16957.4519 56644.37083 29728.96667 32258.26749 23430.87246 19934.66115 14374.81122 19647.38882 13698.75742 16238.31462 21318.03123 11813.37172 16138.79554 46465.57317 31773.95843 16113.40433 19947.17599 13934.13649 13818.35825 14504.77714 35532.49251 45107.1687 31363.1547 6186.443548 7523.8241 4892.433866 6961.046718 20980.88115 22548.03316 23522.07486 22427.13023 28964.96539 31871.0629 32050.76618 FA(19:1) 6288.58526 6726.302253 6511.908249 5841.207775 16633.59274 18027.24351 15374.98309 13344.46304 5915.267072 4802.348615 26894.29134 22737.08778 12677.02166 7008.79954 8727.509893 24087.11411 25094.82346 15207.16857 13457.06062 22133.12394 12155.4507 19199.88565 31327.90253 17331.56179 13537.56235 8372.069549 11891.58337 8494.915418 7534.17763 11351.74931 10016.19674 17914.72627 26504.0595 32301.15885 18433.73741 19018.91312 14211.11009 20078.72376 12273.23717 7876.894508 14354.53318 13789.25254 7079.958887 24226.72058 13413.893 32403.6348 20900.96091 13012.95669 17661.07796 22739.06843 10111.28739 10454.78891 6774.954094 7733.353474 7302.86277 28065.54899 29415.0234 22312.64386 14425.14585 12254.85642 9332.013527 8390.862205 9952.124339 8976.71302 25476.0194 7751.048767 21400.17017 16300.26661 38821.8287 22327.65747 19182.50181 14089.30788 21524.90385 12037.30104 23751.16701 15352.08347 44219.77935 21586.03243 6777.493605 7730.982553 6753.762232 6464.506822 19270.32356 25767.6794 16977.11336 23226.17592 10952.12417 10442.54037 12639.96423 retinoate 5045.192044 4630.737136 7351.852167 5568.330051 8397.820021 10361.21288 9188.210856 9133.935211 16597.68233 14815.74426 7701.253693 19624.00933 21257.42291 30248.4873 14076.69161 5373.19175 3331.01275 16046.74114 14501.61062 6706.185268 15624.79341 10608.21355 10059.50196 24408.88572 19320.73612 17175.97174 12037.14584 13136.0663 17857.15893 16289.81503 14342.30888 7229.017034 10689.22616 11036.00773 25496.19513 27921.87687 12577.01932 11034.20407 48836.17012 13169.46348 31795.08752 11730.80802 36776.1822 18200.71022 15774.35717 10955.18592 31084.97238 13766.44764 9711.205561 9537.413456 19095.30421 15628.46305 36885.72542 23715.31142 14345.03974 81375.52888 12572.10308 31968.05996 30639.60919 31408.23442 19627.14797 228967.53 22224.77116 14685.94831 9614.772294 37062.26189 49359.7322 17207.35802 11545.856 33799.25095 19884.84587 17088.23314 11458.43473 18751.46798 36539.3851 37957.67709 10519.74438 36398.79701 13001.60827 13944.30152 10881.37003 11566.49664 20546.38025 21143.91988 19387.05623 16750.54985 32614.28299 34402.61154 40016.01597 FA(20:5(5Z,8Z,11Z,14Z,17Z))) 2196.013347 3582.514576 3655.574558 3423.001147 40160.74058 39286.85256 40379.20594 38678.36157 206206.0828 170409.6734 63630.2009 95545.36347 108143.1228 54050.23078 44004.89743 81071.94804 59370.64256 115633.122 46167.05513 64594.78344 79231.37245 94614.53781 73950.58545 117242.2167 106819.1576 202723.8053 123122.8924 101913.4801 100679.126 97615.37829 60850.53723 104553.6713 47878.8081 96725.46105 131865.0719 136562.2126 98196.44196 61179.53213 77117.2176 100906.3233 90240.12304 199891.4072 91610.64136 6603.545017 137436.7153 95442.35607 140605.2445 110984.3303 118305.9933 94556.12072 111807.1561 72256.14943 197566.8393 103908.5211 166926.1855 94899.19251 105767.1732 133853.6738 136560.9571 97370.17563 141087.1685 336372.6734 150223.6455 87391.58791 113375.686 164839.3921 165718.2449 239023.913 99835.73351 166057.6524 129609.5908 135440.5569 116050.6076 69609.65491 90846.40232 186057.8688 99936.13171 171936.4689 5453.938785 5019.61822 5324.604266 4205.080525 78007.41905 80414.37761 81787.58879 83614.5437 388541.2202 407173.8523 185026.1491 FA(22:6(4Z,7Z,10Z,16Z,19Z)) 104840.9251 83736.63598 74655.33489 51040.47754 567779.0893 541406.5069 768747.8156 652477.8132 1434843.897 1251437.508 783816.833 1247788.364 1392654.697 980751.6532 884411.6575 1013024.273 556662.4776 963851.7205 877533.4035 489512.56 1131318.034 765654.9049 828725.3948 1383641.586 997319.6428 1474363.66 1470319.095 1135573.574 951568.5409 1125754.169 1087695.928 613553.921 571682.5725 1017746.548 1603336.224 1664883.162 1212827.172 557353.1482 1285813.127 1124588.47 1113077.814 1012182.74 933728.7123 658266.2335 1473636.95 979678.287 1634681.183 1360006.527 1079703.416 828858.3417 1156514.976 958933.3475 1745893.763 1237723.26 1427442.062 719141.5916 1101760.075 1597808.439 1566152.027 1278743.052 1238403.355 2788420.874 1575325.593 1394911.943 1084090.392 1125468.219 1442176.865 1244151.368 1033701.285 1760319.814 1291983.396 1170087.015 818902.1316 889101.0424 1100413.776 1994009.414 998018.5974 1872366.808 110799.5073 104251.8524 88734.31117 149031.0437 780765.8375 803896.1521 1203903.888 1192835.632 2104657.897 2181653.116 1937976.847 FA(22:5) 2389.802332 2899.009723 2505.475889 3130.511787 17347.59866 20067.89152 25785.29883 22227.33306 46888.00331 40053.51923 39647.97377 64275.76431 68990.47261 34345.22491 65398.23937 49840.37205 31961.89359 60869.85567 66501.61977 20315.28721 69696.75664 41389.28332 43759.48251 71839.6256 55160.45205 90925.66417 79018.98285 54056.38543 56736.23189 54312.2114 87258.75321 24588.43064 36484.63501 49826.5156 81204.89342 78322.34852 68534.4953 29043.60162 111402.6844 50692.9731 54146.61735 57605.08323 52195.5149 41762.73297 100460.157 49912.06525 79568.55465 61367.98207 53041.38182 47864.70995 65156.68549 61768.30757 132628.7903 94969.65751 97259.73634 47673.71691 57254.63634 73331.14838 69366.77527 70235.95174 67618.69728 135879.378 64640.47098 60895.46421 48551.00094 57664.0657 71100.66085 61857.77276 51273.59191 83585.61212 62678.80647 50836.24197 38860.00613 46899.10171 52535.58313 93598.54735 49619.54115 87241.4731 5848.496775 3831.298821 2833.252313 3157.297718 26314.23079 25016.37197 39594.08885 40199.5081 69122.74445 75701.48517 93282.38954 sphingosine-1P (C18) 18131.25173 8073.5043 13518.60672 12474.55391 323186.9362 276235.7036 220486.2245 162184.6597 325793.5789 325243.2931 241780.7088 415103.2425 451324.9928 340357.8376 267217.64 548715.9054 517667.5982 295437.4941 380428.6476 338425.1531 246841.897 278566.6036 243613.9415 425673.4961 319515.7512 278225.3561 396848.3951 268452.6205 237279.0013 354038.7744 357693.1161 552912.5205 494421.5061 232286.012 404760.4106 415387.2748 242653.1588 333126.3111 152194.4086 379187.9203 259881.7434 350940.4962 258233.3115 247490.7561 292249.4334 211160.8692 394578.2234 267303.9533 180752.654 435948.6757 221932.3638 196519.8533 594540.9076 339564.4383 205103.6416 342713.6887 215708.5245 389809.527 405055.4898 297158.9692 208920.6843 330144.952 408354.829 219838.5046 254484.0705 267103.976 413344.7407 368749.4325 230303.4942 408685.0654 278973.5862 460827.6043 254090.4673 197608.7596 472863.4934 428904.995 239762.7323 394744.8914 80908.00346 36226.18498 21990.92422 15397.94857 234963.0012 249159.0933 183265.3904 174977.3276 307144.76 305229.6029 434879.2902 hyodeoxycholate nan nan nan nan 7201.635175 9099.840515 5523.316995 11815.94578 91907.26952 85414.62344 7091.425561 15145.2152 13360.3194 6714.631542 35446.59465 13253.36855 9068.78142 5588.230622 49932.72843 5643.715828 26442.26412 18947.9441 6162.720119 14348.27246 5040.282702 8812.977682 11031.62488 8814.002599 7199.298854 6654.470319 104591.3223 28970.01046 29067.00494 19235.13333 19674.91281 15671.11628 35496.15678 50164.18298 29127.50662 14615.11687 9370.185717 30776.48873 6891.620285 41664.6274 27361.8868 13301.4004 15262.82582 11498.33285 6885.566369 9111.910539 16910.94379 75524.72078 21958.27403 42252.16742 34885.13018 33082.83185 8079.867485 14229.64675 16101.64791 15441.69326 5891.42412 6302.949999 8965.243327 10867.27713 6933.393786 16445.89626 6115.649704 10941.41046 11612.96548 18599.63693 6901.43235 6559.722611 6002.978625 8369.878048 7672.137979 22405.24967 7158.61303 20319.48942 nan nan nan nan 9508.988023 6137.192411 13097.53077 10531.88271 104273.9984 105963.8686 16404.56568 ursodeoxycholate nan nan nan nan 7201.635175 9339.341071 8853.639915 11815.94578 96135.94238 89954.91208 13291.3582 20655.42445 20776.62126 8039.770686 37507.0064 12066.6824 8782.941641 5588.230622 54470.43678 8231.17078 31031.1 22999.72366 12342.25954 20260.41575 8339.025059 15585.03971 17849.31661 11273.03477 7518.541151 6347.119994 104537.0592 11261.65973 50474.19784 23724.66836 28137.95239 26963.36928 54971.83478 46252.13976 31672.70687 17702.055 10133.15813 36856.84981 8925.461612 42410.87341 29391.63826 13090.8217 21187.26858 11376.19963 6808.301612 8404.732446 19875.17152 75427.80675 21958.27403 47728.01894 39924.6735 33724.34558 13318.55032 20047.71756 19598.58192 20475.45303 9050.1937 6204.756661 12055.65476 14921.10958 11013.68817 20437.57053 9675.297115 11616.51015 12655.73578 22384.44298 6718.159185 7471.050076 9674.147088 8490.99876 10688.57673 23255.36665 12659.30683 22638.45719 nan nan nan nan 9508.988023 10543.0794 12977.22578 10644.79717 106147.7326 111318.6492 23219.2258 chenodeoxycholate nan nan nan nan 21855.98609 17219.62922 20590.99978 20592.7736 119010.0092 109603.3865 9073.811737 7532.98845 8258.871833 14833.78759 55245.44749 61257.53546 25689.29363 15384.61702 72896.26092 37079.09136 21398.04693 26086.68551 9504.940886 11544.85863 28688.51258 30770.12965 48369.22354 44548.44045 23470.73477 27737.83078 58448.68926 29158.90103 41547.57647 9178.200442 10745.00298 9983.58304 35067.52375 24937.4045 31031.18055 36585.67749 23021.92173 25003.43857 11933.17133 19232.84285 48220.92346 32538.46355 8116.80217 30211.54644 13728.87513 24769.75879 70529.0772 85476.32648 48126.63465 161388.1281 148708.8595 38825.43365 12245.75137 10142.19812 9193.112424 97559.15629 23903.69894 19325.03537 30840.84121 17505.80605 30717.93492 31972.59103 20094.55456 36800.70153 9873.645826 10182.45257 16437.6312 25971.70639 24587.29665 18173.23288 18718.68129 9492.799344 8538.962206 8546.736977 nan nan nan nan 7766.343036 9109.282127 16225.00144 17570.83772 128791.7495 128325.3102 9595.839812 deoxycholate nan nan nan nan 40840.53812 47657.08613 64761.4394 62882.98873 76067.92193 71834.83667 18818.57887 35880.9822 35758.13537 20413.68222 55280.37511 54355.32385 25508.05162 12944.0484 73912.53137 36284.85187 29854.43678 24636.55334 25038.43817 39045.84818 34692.13669 41377.81426 30321.31294 42295.71572 24847.79747 30458.36685 53025.8752 29848.92904 43279.87699 25593.82204 38900.98168 43518.80831 35613.88256 23417.80898 40154.76451 37249.23076 22237.79072 26120.31311 10784.99566 21407.63276 48299.46424 26657.45932 32812.53875 29367.83044 15557.27384 25504.17236 80696.24222 95509.61276 41506.45051 116198.7978 65344.19606 43156.31453 23440.19813 40794.52829 45199.95067 90445.01542 27080.35646 22420.73502 30819.67052 19427.41597 41389.52367 32669.23675 25805.08571 37691.07934 29268.34635 38494.53703 22769.18386 27643.65348 29777.45517 15217.23427 19446.44493 38360.46906 28637.00068 35758.9806 nan nan nan nan 37102.34258 34977.06184 63202.53505 65520.39722 102112.816 99425.18704 40057.55893 beta-muricholate nan nan nan nan 11826.80319 11392.98177 22149.96007 19565.15017 23093.82276 21754.61878 12252.99795 9522.179042 10404.64823 6761.325386 5402.809032 21717.34076 9819.571467 5802.57756 10218.54125 7283.039683 2451.651943 4671.30363 14414.93411 8003.199558 8381.09124 6388.512302 11573.43559 10294.52864 6683.079789 7593.189126 15305.79579 7405.03485 12024.21928 12793.92746 7981.292072 9630.390056 20839.03038 2765.760524 4740.227223 9894.993233 11534.18252 4710.450426 3618.607552 4761.089626 4373.2579 12828.00668 9070.406754 16332.90126 6580.814715 8127.238044 30911.6878 8467.536176 42937.80195 5704.251685 3046.169405 4953.877764 11969.85325 10379.69051 9192.167621 16890.24884 6093.089573 9846.14065 7630.334942 15288.71286 10520.35136 10242.00419 3992.008278 6476.194547 11351.27339 8228.887579 7622.948087 6836.037449 7865.714521 4834.134947 7515.312972 10583.94117 10629.56836 10004.98358 nan nan nan nan 13698.03581 12112.81103 20063.23847 23375.63488 23761.30501 28197.645 10463.17879 alpha-muricholate nan nan nan nan 19322.67337 19970.19082 26407.07835 31831.6132 58529.88771 50249.36977 19625.68381 16449.24977 17051.04911 11479.78322 5821.36845 51771.88708 13169.04834 14519.6458 11760.43551 14908.83835 1837.411065 7868.944581 19448.82872 16462.33802 12391.32993 18862.33158 24241.20336 14227.32347 14098.3015 15329.77289 17367.98383 14715.18139 18713.08666 22470.6644 20527.87038 18057.64307 32260.0806 2411.773247 2698.161796 29380.86474 10711.79108 6069.232776 9798.567891 3320.318984 2991.007603 19977.84045 17789.10632 25379.3552 15164.87039 13553.3538 38829.87205 9804.762639 36962.14819 5231.679786 5599.971468 4531.755239 21066.11123 16564.42881 15811.13691 36831.41939 17820.51197 17721.01634 19920.48323 26189.33906 18080.95337 29732.91691 14845.1674 13414.89928 18957.0616 19883.21004 10621.32425 17093.68046 22163.42224 12930.10501 17653.77968 20478.35864 19457.49879 18630.76579 nan nan nan nan 23077.55904 22126.59715 31952.92312 34638.88617 58809.71512 64350.82068 18571.66341 omega-muricholate nan nan nan nan 19005.48299 19613.63232 25170.96932 32041.02824 63780.64611 57985.45635 19139.46751 16505.998 19040.83215 11968.90171 6565.649289 54106.67837 13960.68422 15856.16494 12123.51207 15071.09274 2022.764572 8499.658596 19752.58987 18792.42262 12479.16887 19877.42631 25641.8826 15022.21231 14833.32896 16605.32144 21707.72796 15626.09236 19803.26357 25607.6341 20435.47803 18494.01714 33329.96294 2411.773247 2977.737786 30702.61069 11504.86923 6554.11697 10431.30057 4090.1903 3057.576213 20743.54844 20003.6684 26920.15754 16182.79803 14788.67823 40649.62016 10920.07846 38994.93535 5523.802428 6043.492843 5048.623116 24266.2492 18333.92097 17608.13239 38716.13671 18776.76415 18731.20707 20990.3608 27488.30325 19279.56662 29916.89723 15570.9668 14540.43993 21453.85783 19509.99936 11180.8788 17894.95896 23503.17717 14246.58545 17653.77968 20650.84411 19855.09969 18197.05267 nan nan nan nan 22153.20869 21441.2896 30970.26 35233.23118 67039.68813 70913.47318 18113.01184 cholate nan nan nan nan 98758.0129 99972.19721 203804.4765 231156.9504 391632.129 364210.8898 53642.55006 101403.1737 105072.9047 95086.20683 23789.34823 80754.06727 4699.901902 6756.640005 381514.0096 4890.465511 8155.99483 4889.840202 52080.42903 103277.843 21287.23514 46974.10455 425749.173 98262.94294 11927.37055 19845.94913 731561.2314 5602.949546 74154.95088 59361.15053 109470.2738 105205.8992 591399.9476 3357.672706 52911.17288 15886.73508 57802.23414 2630.613831 16273.97073 3628.821999 4668.927492 53418.2409 104308.2341 26441.057 6375.727215 3377.08211 505171.4554 299969.4409 551454.7339 53490.10847 7080.61569 3436.329536 57710.03705 100087.861 95731.44659 271258.67 43562.70161 8870.401676 162327.8184 219213.8748 33133.14384 19281.02754 9702.860467 7643.643499 50752.38418 102041.3895 4311.456966 7499.780717 2967.757318 15563.82305 9182.680368 102849.7528 44365.79696 102283.1041 nan nan nan nan 95684.44006 92759.46346 209924.7718 220576.2659 365790.0021 381115.9476 99734.73465 glycocholate nan nan nan nan 35621.02049 35981.75645 39884.82377 40880.68791 39291.95832 34531.02064 68536.72458 101805.5722 109155.1411 115347.7473 68236.73134 253956.8109 29573.64553 14591.42774 187162.8223 12418.67069 58993.56932 18244.93165 65498.28868 100328.1081 21133.29967 305361.3525 219177.9248 135396.1741 238243.0551 57562.88531 159690.0839 43903.84547 91657.97388 88212.66297 116504.3837 114420.631 228329.8669 16646.52143 79764.4152 179271.1791 27433.5697 38672.9439 115258.4519 17453.37356 7726.289843 64009.86749 104685.3385 44576.68718 115868.455 24708.84932 185736.645 300702.836 132245.5819 174142.5023 36411.03619 13092.54702 73857.95796 103094.8238 90614.35254 234958.0482 104337.0269 40624.92452 77576.16056 156469.7778 170651.0012 213865.9788 109442.3305 11256.14471 67300.86028 105594.2939 109013.4565 95951.2443 27309.97564 289769.8533 134738.1308 109737.6772 61051.76115 101014.4978 nan nan nan nan 31223.35255 34988.19912 36511.40314 41604.99806 32508.70091 37904.91221 100654.1131 glycohyocholate nan nan nan nan 30669.09268 27181.60326 39884.82377 40880.68791 40454.77597 38592.54621 68751.47051 101657.2607 108895.291 115347.7473 68236.73134 253956.8109 29439.22226 14591.42774 187162.8223 12418.67069 58450.59364 18244.93165 65498.28868 99017.69065 21133.29967 303693.6846 217618.7255 134319.1594 236417.4773 57166.24002 159690.0839 39680.35242 91657.97388 88351.7216 114845.0759 110450.6138 228329.8669 16646.52143 79764.4152 179271.1791 27002.42871 38672.9439 115258.4519 17453.37356 7726.289843 64241.52156 104527.0844 44576.68718 115212.7051 24708.84932 185736.645 300702.836 132245.5819 173244.0234 36211.19034 13092.54702 73954.93562 102546.922 90537.80945 233704.3777 104337.0269 40313.70793 77576.16056 154966.1724 166142.9863 213865.9788 109442.3305 10623.72133 67300.86028 105068.6118 108130.2057 95500.70369 26645.62055 289769.8533 134738.1308 109115.9727 61051.76115 100864.7429 nan nan nan nan 29186.44 32795.34028 36511.40314 41604.99806 33873.80753 39556.7339 99885.48361 taurohyodeoxycholate nan nan nan nan 13784.43085 15650.28167 19182.07506 15390.57098 107261.8116 109522.23 25642.75428 72206.29799 65785.19525 19264.59503 142382.6257 23956.4694 15812.8863 11063.8582 182410.5307 11437.45069 148309.0927 114200.3002 24582.74296 76876.18597 20678.4318 27562.03972 17729.13878 59843.44851 26295.10273 11556.35408 208474.029 16521.50165 148258.1372 25336.2839 69691.42674 68599.19034 49024.6153 167396.2602 90594.18782 47164.55975 33423.18329 141602.1051 21867.28698 189007.7012 121288.0649 20347.91326 74482.25164 13819.56738 5054.485177 24434.93521 69362.3302 340739.8627 35465.24837 225708.7757 158730.1971 195696.0048 29931.33977 71104.76455 75911.96542 39397.82129 35648.5473 16284.54479 17004.3136 20933.25858 31727.83227 29985.91477 23884.32218 40475.81911 29476.94389 75923.84447 16362.67701 21942.58586 31617.37558 32130.65368 27116.26614 75152.88316 27852.94943 72519.73876 nan nan nan nan 11831.27933 11446.3063 15051.07787 15942.4336 122753.2335 132672.4927 76639.12764 tauroursodeoxycholate nan nan nan nan 10644.79803 5832.433714 22236.94891 20739.21518 116044.9889 110893.0682 29297.81383 73086.21311 75582.19718 21608.99998 154462.7647 29234.83852 18100.71147 17349.52078 199058.7136 19128.0003 165430.0436 117176.51 28205.87514 74740.17535 23647.52052 31631.95857 18375.57803 63189.54315 29271.91181 16194.18429 228897.7411 18226.56788 160827.9027 29618.93565 72264.02956 68860.0916 48622.67288 172259.2752 99798.50038 46088.62948 34609.96327 151232.974 21525.43474 191622.4787 120619.5625 24640.32258 74170.6621 14980.66266 8000.074449 24223.01874 67366.00024 328778.5101 35105.43352 244136.1803 154448.8321 197337.4198 30711.81973 67869.16352 64168.53671 38382.31062 36606.98044 15391.36616 16876.72393 21660.73135 30106.86002 29936.70244 22264.56247 40205.06139 28288.31031 72177.64557 16199.29118 21777.49169 29762.77764 31692.53099 26107.20695 72273.20545 26036.47992 68082.19225 nan nan nan nan 11373.53798 11787.54227 14414.40114 15773.86065 106349.8819 120173.3164 68992.98681 tauro-beta-muricholate nan nan nan nan 45362.25415 43405.34365 26636.10887 33279.3434 62461.71518 60927.69526 163481.064 154859.0741 169028.1587 72669.95343 74753.95076 358846.3377 63442.68848 155545.825 87670.14957 122955.225 71683.31015 114109.2437 169967.1432 165957.0931 129588.2778 83899.40996 124922.0633 507704.4763 81380.49127 34812.46724 81329.07437 331616.9844 170108.7857 180431.042 163063.0989 160380.1669 250025.2427 87344.4778 42847.32727 283828.9357 308088.4354 166648.4127 46776.46839 81120.95537 34925.21172 157741.6676 162639.2181 131321.6411 40361.10715 321550.6255 513806.2136 129346.0505 153635.9447 126176.8307 89443.88535 216510.0269 186885.8073 156839.5038 153408.9156 167977.9182 155352.4157 76876.46013 24057.73557 62040.96048 395993.4136 102841.6856 52978.52527 203718.3447 143724.4829 160037.4801 563113.4507 223218.593 333154.5149 78005.97188 65239.63696 158543.4203 162865.1941 158812.9795 nan nan nan nan 43877.54688 49037.88398 30269.86697 30196.84973 61183.47023 59913.21007 148134.6803 tauro-alpha-muricholate + tauro-beta-muricholiate nan nan nan nan 56372.28315 71379.6836 58340.34202 67962.5158 164075.1618 150058.1482 220468.6463 250359.8541 270418.5369 150745.7526 166909.494 431542.5587 104730.7159 195649.4535 233543.9032 165102.8165 136884.7889 161320.3652 224209.3578 256632.8089 174159.5475 188372.0973 247709.3788 757548.4627 195618.5501 61154.60487 221536.863 400905.9276 226586.1122 250945.5177 257001.4444 260846.0779 515258.6627 134137.9055 90426.56383 452890.9344 384279.1648 225700.662 116799.0762 112127.5378 69409.10213 219975.4956 264729.049 164071.6317 67475.82217 394002.7183 823583.355 266026.1371 224240.6191 280981.8827 138331.4476 270045.6653 250508.9319 247712.8992 227366.0512 281931.5101 301462.0173 108581.8594 70755.80936 146832.0443 504398.1805 208202.3096 117122.987 266195.0883 217284.5633 252099.2678 658680.2253 282228.674 412070.2689 200840.1317 118627.9551 255486.2663 212843.5777 247758.9688 nan nan nan nan 72805.91387 79156.04122 60317.22652 64021.90098 145692.245 149364.628 240764.7747 tauro-alpha-muricholate nan nan nan nan 9954.889485 16528.09777 24237.83455 29844.11821 73588.95712 67481.84647 53365.98918 66661.94228 76916.28763 70339.97596 87890.48875 76130.41337 34536.96365 34455.07991 136290.9486 30866.62278 52006.59938 41573.66596 53808.4537 69796.86645 39688.46868 88429.05805 116947.1284 231863.4846 99179.91594 24483.28115 127040.8955 70600.66761 48301.91792 56890.65894 79052.70584 78886.45033 248754.8865 38098.51534 49222.34705 155228.7086 65963.93924 43675.02355 69384.36505 27503.70623 26872.37798 48751.39164 80072.32367 40667.26841 20322.43984 56888.45694 269674.2221 130376.9021 57433.02371 130281.6023 45076.9953 40195.21385 60924.00964 70901.45308 71218.11304 124266.5953 125472.6614 25024.32615 38470.84553 81086.44325 74608.93467 95536.05281 59596.23376 62674.15074 50563.77273 77740.99953 81805.90318 49074.84804 71779.62737 109388.4751 43904.15278 79103.4578 48643.24288 77832.48475 nan nan nan nan 22039.56115 26740.91903 26082.9419 30065.99698 61067.11757 61052.38864 73748.49814 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name formula mz neutral_mass refmet_name rt lactate C3 H6 O3 89.024524 90.0318 Lactic acid 1.03 2-hydroxybutyrate C4 H8 O3 103.040124 104.0474 2-Hydroxybutyric acid 1.91 3-hydroxybutyrate C4 H8 O3 103.040124 104.0474 3-Hydroxybutyric acid 2.17 serine C3 H7 N O3 104.035424 105.0427 Serine 0.59 maleate C4 H4 O4 115.004524 116.0118 Maleic acid 0.76 threonine C4 H9 N O3 118.050724 119.058 Threonine 0.64 taurine C2 H7 N O3 S 124.007624 125.0149 Taurine 0.61 3-methyl-2-oxovalerate C6 H10 O3 129.055624 130.0629 3-Methyl-2-oxovaleric acid 4.29 ketoleucine C6 H10 O3 129.055624 130.0629 Ketoleucine 4.53 aspartate C4 H7 N O4 132.030124 133.0374 Aspartic acid 0.61 malate C4 H6 O5 133.014624 134.0219 Malic acid 0.85 phenylacetate C8 H8 O2 135.044824 136.0521 Phenylacetic acid 3.79 m-hydroxybenzoate C7 H6 O3 137.023024 138.0303 3-Hydroxybenzoic acid 6.13 glutamine C5 H10 N2 O3 145.061724 146.069 Glutamine 0.62 glutamate C5 H9 N O4 146.045724 147.053 Glutamic acid 0.63 histidine C6 H9 N3 O2 154.062324 155.0696 Histidine 0.6 FA(8:0-OH) C8 H16 O3 159.102524 160.1098 Hydroxyoctanoic acid 7.21 phenylalanine C9 H11 N O2 164.069224 165.0765 Phenylalanine 2.95 phenyllactate C9 H10 O3 165.055324 166.0626 Phenyllactic acid 5.38 urate C5 H4 N4 O3 167.021124 168.0284 Uric acid 1.27 FA(10:0) C10 H20 O2 171.139024 172.1463 Capric acid 9.72 N-acetylleucine C8 H15 N O3 172.097624 173.1049 N-Acetylleucine 5.44 cis-aconitate C6 H6 O6 173.008924 174.0162 cis-Aconitic acid 1.25 FA(8:0-COOH) C8 H14 O4 173.081624 174.0889 Suberic acid 6.3 hippurate C9 H9 N O3 178.050724 179.058 Hippuric acid 4.36 tyrosine C9 H11 N O3 180.061424 181.0687 Tyrosine 1.68 hydroxyphenyllactic acid C9 H10 O4 181.050224 182.0575 Hydroxyphenyllactic acid 3.79 FA(9:0-COOH) C9 H16 O4 187.097424 188.1047 Azelaic acid 6.71 FA(10:0-OH) C10 H20 O3 187.133624 188.1409 Hydroxydecanoic acid 9.13 kynurenate C10 H7 N O3 188.035124 189.0424 Kynurenic acid 4.36 hydroxyindole acetate C10 H9 N O3 190.050624 191.0579 5-Hydroxyindoleacetic acid 4.98 citrate C6 H8 O7 191.019824 192.0271 Citric acid 1.07 FA(12:0) C12 H24 O2 199.170124 200.1774 Lauric acid 10.76 FA(10:0-COOH) C10 H18 O4 201.113024 202.1203 Sebacic acid 7.5 tryptophan C11 H12 N2 O2 203.082624 204.0899 Tryptophan 3.63 indole lactate C11 H11 N O3 204.066124 205.0734 Indolelactic acid 5.5 N-acetylphenylalanine C11 H13 N O3 206.082024 207.0893 N-Acetylphenylalanine 5.63 FA(11:0-COOH) C11 H20 O4 215.128624 216.1359 Undecanedioic acid 8.17 FA(12:0-OH) C12 H24 O3 215.164924 216.1722 Hydroxydodecanoic acid 9.83 FA(14:2) C14 H24 O2 223.169624 224.1769 Tetradecadienoic acid 10.69 deoxycytidine C9 H13 N3 O4 226.083724 227.091 Deoxycytidine 1.2 uridine C9 H12 N2 O6 243.062024 244.0693 Uridine 1.88 FA(14:0-OH) C14 H28 O3 243.196124 244.2034 Hydroxytetradecanoic acid 10.56 gamma-glutamylleucine C11 H20 N2 O5 259.129424 260.1367 gamma-Glutamylleucine 4.19 FA(16:0-OH) C16 H32 O3 271.227624 272.2349 Hydroxyhexadecanoic acid 11.22 FA(18:4) C18 H28 O2 275.200624 276.2079 Octadecatetraenoic acid 11.1 FA(18:3) C18 H30 O2 277.216924 278.2242 Octadecatrienoic acid 11.31 FA(16:0-COOH) C16 H30 O4 285.206724 286.214 Heptadecanedioic acid 10.36 FA(19:1) C19 H36 O2 295.263624 296.2709 Nonadecenoic acid 11.77 retinoate C20 H28 O2 299.201324 300.2086 Retinoic acid 11.13 FA(20:5(5Z,8Z,11Z,14Z,17Z))) C20 H30 O2 301.217024 302.2243 EPA 11.29 FA(22:6(4Z,7Z,10Z,16Z,19Z)) C22 H32 O2 327.233124 328.2404 DHA 11.47 FA(22:5) C22 H34 O2 329.248124 330.2554 Docosapentaenoic acid 11.66 sphingosine-1P (C18) C18 H38 N O5 P 378.241424 379.2487 Sphingosine 1-phosphate 10.66 hyodeoxycholate C24 H40 O4 391.284624 392.2919 Hyodeoxycholic acid 9.99 ursodeoxycholate C24 H40 O4 391.284724 392.292 Ursodeoxycholic acid 9.99 chenodeoxycholate C24 H40 O4 391.284724 392.292 Chenodeoxycholic acid 10.68 deoxycholate C24 H40 O4 391.284724 392.292 Deoxycholic acid 10.69 beta-muricholate C24 H40 O5 407.279024 408.2863 beta-Muricholic acid 9.46 alpha-muricholate C24 H40 O5 407.279624 408.2869 alpha-Muricholic acid 9.38 omega-muricholate C24 H40 O5 407.279624 408.2869 omega-Muricholic acid 9.38 cholate C24 H40 O5 407.279724 408.287 Cholic acid 10.11 glycocholate C26 H43 N O6 464.301224 465.3085 Glycocholic acid 9.57 glycohyocholate C26 H43 N O6 464.301224 465.3085 Glycohyocholic acid 9.57 taurohyodeoxycholate C26 H45 N O6 S 498.288624 499.2959 Taurohyodeoxycholic acid 9.45 tauroursodeoxycholate C26 H45 N O6 S 498.288624 499.2959 Tauroursodeoxycholic acid 9.46 tauro-beta-muricholate C26 H45 N O7 S 514.282824 515.2901 Tauro-beta-muricholic acid 8.64 tauro-alpha-muricholate + tauro-beta-muricholiate C26 H45 N O7 S 514.283024 515.2903 Tauromuricholic acid 8.63 tauro-alpha-muricholate C26 H45 N O7 S 514.283724 515.291 Tauro-alpha-muricholic acid 8.57 METABOLITES_END #END