#METABOLOMICS WORKBENCH efahy_20230425_000069 DATATRACK_ID:3966 STUDY_ID:ST002647 ANALYSIS_ID:AN004319 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 Positive 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=20191016-EX00979-A003-IN0028-CS00000MP-01-P.zip SUBJECT_SAMPLE_FACTORS - CS00000MP-02 Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- raw_file=20191016-EX00979-A003-IN0028-CS00000MP-02-P.zip SUBJECT_SAMPLE_FACTORS - CS00000MP-03 Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- 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DC8B35E8-4AA8-4829-8569-F223D069620C 90578015509 Group:Training | Timepoint:2 weeks of training | Sex:Female raw_file=20191016-EX00979-A003-IN0028-S00042077-90578015509-P.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-P.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-P.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-P.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 POSITIVE MS:MS_RESULTS_FILE ST002647_AN004319_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 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 alanine 5686812.34437992 50327.34874 49890.91707 69146.44332 64892.31627 6630817.15511029 6803865.29149975 6494040.76420051 6453777.57971634 6914241.62505523 7036277.38251708 6129906.6094821 5637812.30453733 5655233.07040953 6092465.82741852 6053841.78309547 5887209.02666716 5790435.89366921 5816617.01474798 6278331.85284965 6303901.3898478 6125453.07059052 5960455.20777956 6144550.86150822 5664523.15653451 5969976.47810317 6203141.12649599 6137327.92399499 6170414.52043924 6240822.35878453 5605975.4582372 6430821.22025439 6109543.96292647 6015815.69376503 6102999.65465669 5705604.81289297 5663422.38057401 6371721.06589989 6077257.16651603 6457055.46988523 6256866.31626964 6099921.80532311 5747686.19769013 6410273.41308336 6442074.99165687 6414180.55347856 6221816.36800044 5746627.21281031 6226810.2605317 5868908.90241562 5802949.24384153 6129236.52470213 6409775.79055915 6244073.97897185 6198741.75394239 6419076.89211301 6298077.59836567 6149009.99834328 5775136.97882902 5675573.7883358 6321354.25302769 6020163.82742545 5968366.80111882 6124417.392772 6269732.4739671 6048514.78289414 5862208.06741892 6318059.10803403 5970061.79359057 6260588.58337687 5878489.31564323 5975187.21429802 5819074.17318011 6035140.40244173 6059949.42568365 6009538.52933869 5828399.84618498 6347531.05943185 5870153.23288713 45347.27842 48886.72288 25863.19274 26520.21259 6760842.60487739 6709676.90047779 6450529.26647838 6615585.32107232 7176961.85113885 7158883.10339918 5918601.30329213 2-piperidinone 18078.0461027376 nan nan 39303.34781 27610.65402 26243.0248416472 21618.5208632435 19415.6385955612 25526.6558446882 46359.0663239893 48169.7592177031 26708.400920336 26492.584645684 17321.2153883941 34581.0732989371 21090.915578145 23462.1250144588 15771.7784279595 17467.7880188395 22309.6915593684 25869.1534105079 18449.6950931325 19485.0350539959 42065.633043214 23260.7776691049 22291.2607261489 19293.8716777954 14429.0814936807 17258.5334266744 21243.4471269219 22340.0656723902 19522.6348745277 28544.4264387044 26744.7829979609 51767.4084177188 24746.7331209258 16123.0384311084 22134.5353161712 31690.6880026813 16188.526261043 20734.79012275 22302.4220931643 31615.4774136639 17197.1613102842 23475.9885897302 23887.353129756 45953.58737073 23512.8147698907 20557.4626399886 29878.9150990141 28583.233586762 22705.4290916622 22088.4206216838 26279.6193906806 19373.1327626788 22572.7752709302 28603.3404742746 48266.4498114847 24742.9826814958 20856.9652529371 26808.7745315966 23363.7018153589 24144.5516599663 27556.088668745 18717.3137222108 18058.4231090684 19904.8521554274 21903.1095040384 24515.0352929033 58518.2553500335 22556.9933705934 27537.2538822412 25461.3184713477 35841.3454799224 24322.0248163042 30832.153000893 26215.9228090126 47709.859969233 28491.6637252914 33279.31607 40810.03458 nan nan 32460.0241900324 28076.1887200687 23702.1155283013 27388.4879916647 55373.5822515266 53861.221962476 27754.4845390076 dimethylglycine 10776.1975569067 nan nan 5679.310332 nan 9917.05176313558 8945.01175820239 3138.51440604511 9514.13121527627 10877.0145254778 13182.2006214281 9867.45193694996 nan 3824.35042482486 18683.9857557145 4042.19013706672 5732.47768863241 12507.4556996436 11344.0361826979 7963.78180905264 8720.0629423171 6640.32937488449 8333.99771832594 11451.0628034299 13667.4972634934 9515.11831667863 7546.04091763771 12142.6243872916 11645.77904953 15502.1187698782 9857.6655181132 15999.5923174344 4064.41496391436 12378.7451523847 12031.1841583178 11055.0781335688 17401.011535926 14579.678765813 11350.2787010124 9641.34996987266 4162.0608475835 11471.084699602 13252.9588638041 9831.36227358349 15633.165276913 9805.88946436495 11605.2590901872 3465.93249462259 9233.65216542516 8849.48493484039 5000.4822680206 15324.1472834699 10839.1201262469 15180.2513928622 2427.80307042085 9727.05683583227 13644.3353849872 9528.20066987987 12967.2950455686 10439.3444583806 11294.006809997 17751.3574424887 13507.5725840076 10845.6522381781 8874.13307062142 13360.126061192 nan 9311.48032027544 15127.2884254249 7092.84385503846 8755.89681259791 9545.76248154682 13360.5289406848 13305.8972398427 4732.51785025676 6747.70922230671 7785.2402052073 9028.73902092856 3117.39896609276 nan 4108.68975 nan nan 9151.30464435359 14665.6546127755 4939.18460444407 5483.62846549826 9574.49999144072 3195.46865532756 15595.5883636737 proline 260226.855546062 nan nan 38630.02586 41219.76656 283250.147679152 283404.961258801 263332.676319401 266873.875184433 296720.116573978 292691.724851612 322787.074147071 266883.38549615 277227.898636836 354191.838785273 257700.904822337 257876.547763588 240311.141202326 254717.332918924 254934.53497518 216766.871037512 267250.435661916 273719.748498237 343348.430937379 268695.318474487 241910.16077949 297977.949164593 320827.641841627 287013.56694685 367458.970084983 251780.228044921 254515.723933923 231376.009022075 244565.68360669 341662.077025378 271196.36775005 272719.950610389 246933.248156557 256716.891478183 277085.017692508 261270.120008227 253662.446471597 306075.752538655 281736.601013829 211029.778302596 239599.879001681 334884.745226723 264859.217387331 331108.182631966 252469.230486399 265387.337367671 281166.348791022 276910.045410598 252107.068697618 258864.880806762 262324.840751034 243055.974984966 324190.398416783 266281.347738248 270921.849114676 256018.777516107 243297.918554507 251788.177305877 314401.819115087 273037.366978508 248867.514575429 303341.765633513 253124.308230914 228983.257203818 325106.293010312 255875.799436141 244579.35538624 283773.344592604 264331.191677205 339355.96261913 253396.826685787 268970.170767492 326672.372998248 257613.979411371 34737.54813 40164.13669 nan nan 279608.443534799 272489.669349263 303992.900950015 266877.134151508 298139.433564154 296893.680141651 286299.970010392 valine 608511.602417017 8227.049071 7213.544104 10169.21152 10027.63866 634265.345247509 653528.913280113 627583.380890902 655072.580929924 635887.957959453 631477.704471592 553890.614135604 627461.867473611 621444.492275919 625729.727542908 674676.98165 622329.07982406 578570.955935816 521374.6755615 689045.111566446 535410.73048741 668042.012352802 561391.984886271 569185.888254759 627005.527833761 469819.114020772 714359.686820886 678738.513854951 619818.506022531 705657.414531649 541879.302420194 713024.202152182 511171.309959704 572179.652221175 556809.371419793 590876.319961353 592052.140049504 574130.251991887 588831.944645852 671943.799602711 640769.979300708 519691.441025899 525512.896472662 825875.531648151 494456.513381657 562583.180735243 564370.702872599 588273.520792168 712559.860945123 666467.401802522 562702.886061336 684371.887117814 683406.667784605 605576.001295249 590850.832718164 613401.977892427 533654.03315333 560848.295671818 611691.46414267 578257.637933878 623653.093418141 562592.71243293 514098.110979072 694852.983364302 816298.237665314 534358.417902536 656465.408613079 719715.037659475 512261.275135071 564164.048781444 626182.333955574 558379.75709143 572649.76921088 567248.535771179 857425.759399595 584848.180618241 620712.151959843 559312.881173415 607054.912061719 10100.07473 9778.494369 8749.612269 10529.95063 641948.799890504 640327.016310009 625583.837262426 640380.00522901 634069.304672346 650025.55399154 618273.437555423 niacinamide 2916931.04464062 nan nan nan nan 2322707.11612027 2285816.87305371 2419388.59852965 2446128.07495295 3668324.87378145 3621185.59239603 6898674.87542549 3023753.19674839 3243989.91930838 2116918.10468221 1930225.27760551 3427219.57563695 2945402.47753423 2546030.46714433 2132507.91929599 2860485.37232759 1872803.34128339 3722272.06496959 6998956.321411 3211338.55938389 1901519.4721989 3075365.98045735 2431578.4777043 2660647.07353916 2236069.68528669 2297811.25090466 2957439.98554774 2659326.43319953 2223230.0987098 6697111.67362348 3325031.71100441 3225185.43122848 2250127.31149332 1977035.90173404 3299528.29566245 1825076.20335638 2222838.43413749 2575843.69686451 2357695.44928887 4368746.94246798 2326303.04626961 6662772.21657309 3414029.26721329 2898693.46976531 2923818.07227224 2926818.86926379 2698349.39443342 2382162.65439825 2928033.7233772 2618415.4826447 2638494.5896659 2372849.55515072 6690552.33018776 3516741.8158378 3468892.11507159 2216586.4429726 2389537.75705678 3040840.73089692 2520135.57197221 2427849.73152963 3109451.87947681 2696845.27272799 2587019.1707291 2903040.51463742 6910868.53835612 3397027.67202465 2719312.35517267 2451749.68724131 2906992.27555313 2482233.58679374 2547008.25413628 3471272.15500793 6742514.6204517 3396433.80564065 nan nan nan nan 2417631.58249252 2357019.55390246 2579363.80781907 2575964.2498862 3735793.86409241 3823720.73226968 3649220.20810291 pyroglutamate 316889.836125678 nan nan nan nan 221733.231754682 218441.525077738 246567.718299785 254429.683958574 203186.208622774 203236.263496213 137172.161514462 252583.965897842 209337.199312496 196491.765423932 245562.509841223 241332.314318494 266272.776758569 192441.165933673 272481.376030854 274920.639503286 57137.4149651469 424233.544721613 99172.7934265453 220838.461172287 60646.2327659314 407626.417000157 267576.141421168 282076.63560492 126120.867598149 56675.2275557727 341820.204840989 117440.062289673 173943.339906516 89162.6523875066 188062.136345406 210829.838335371 302330.360316841 155768.108280275 210843.076965781 126678.669324442 44547.1902236413 151393.711116693 446192.711325073 86629.0526156811 204357.061493401 83505.9439158247 169791.520512991 206683.406333018 430389.97337186 222820.34587135 253663.002991152 353575.913669162 79616.8396922854 63412.6608872474 63062.334613858 102047.387630921 79776.1653991151 165404.151168948 160364.993962071 85438.9469612504 282515.041451755 79517.3767930282 111184.081752722 365710.193218868 331234.382086417 118999.95142797 401704.56306397 239372.131048429 77401.211102543 179844.668342569 295809.466106601 134884.447326339 333542.516078917 370655.63354799 86931.1055891121 155760.465979237 91194.3717268671 152772.552400558 nan nan nan nan 160958.400441674 185114.992212579 272148.734932081 263043.699155519 190641.668440984 156788.728422027 130787.455847769 pipecolate 244936.864962084 nan nan nan nan 521870.875377265 407116.801567428 319991.925436066 300347.656323082 346034.153831289 332314.78722791 271696.118469258 230282.18848321 241992.724199287 263004.820522696 214258.876030893 222433.515275107 218848.998470509 220308.972730969 216615.05114633 242373.850872573 222112.364190427 239551.257445556 269261.674308672 234923.447397846 215729.725856505 235954.283779153 219703.247775533 223017.935650048 219835.768348482 224029.478845843 210616.454295055 253506.240115953 258094.118893144 267559.393808877 236129.122041995 239800.186598896 258897.908423241 226448.568487387 215738.441057617 239711.871120041 212646.763308533 246685.53410805 219653.419794749 270834.249401621 221677.103828234 276273.380596783 246201.924325005 219976.674626662 262137.194920048 223514.260257872 269236.181679404 242021.637040397 215284.942960175 225519.585859435 236942.055495779 227269.108196837 268146.675747692 241969.677559459 240864.990831194 218254.096660867 213331.634589695 251741.782502057 216962.030569723 209001.073089991 234550.214307705 237214.433240778 220696.832111055 249670.434918249 286144.150507434 249133.317334042 241622.732793189 238303.371883707 248931.345829093 227584.561997829 220472.401997124 245647.399593875 273430.540050626 239706.850845305 nan nan nan nan 344385.678164874 337959.933164934 246092.915192134 285573.706644128 318483.457315298 314629.174888549 243323.677379698 creatine 31223857.581838 199605.4019 201680.1088 266897.8116 275700.3321 63207295.1282747 49940495.5619447 40812810.3918151 38306391.7237284 37609482.1277173 36488703.31807 34833947.8072611 30614955.7545942 30749791.8321224 34067806.5959166 29503826.4865034 29241110.0203522 29446080.8021228 29991267.8361694 33440235.1356623 32030393.9766413 30813276.3353568 30142389.1284398 34868248.6627589 30624430.8124681 30403545.6053362 29533287.4847197 28724499.213538 32131708.5900106 28837655.1915851 30679264.6481644 30909938.8250733 32283890.3442205 32666914.1239446 35501324.4241332 30257476.0602188 31552075.9602659 32264166.4159436 30661931.929765 32001472.1768847 32894671.0796025 29997753.2823729 30623727.1198771 31010688.9977646 39823935.3840744 31184310.0639559 36166056.5070113 30960863.2605802 29691978.5530197 32541781.1126468 29354809.5322431 36801851.267023 32948125.4933204 29856313.8778377 30602316.0800556 31655631.8516413 32592378.2391968 35819705.114656 30571724.464376 31298113.9016412 28681621.6719165 29598739.8237656 30814913.6999747 28381448.3138991 32457013.348409 29970426.185628 30300495.552239 33353702.9183016 29301957.653729 36820513.8800474 32104304.6892013 32048423.9342138 30509752.4854487 34190485.4712565 31714919.0285087 31965034.9937329 31969168.8192343 36298317.1471739 31271405.7040182 184660.9582 194382.0277 110023.1594 110763.7522 42498907.131536 41244155.4813912 32165101.941114 36820915.5651016 36111690.3948455 35507209.575624 32037671.4333515 Isoleucine 201989.276980308 nan nan nan nan 220216.170713628 213754.915244065 194295.943285799 203846.521081103 120971.642257147 122355.519005276 141502.094322641 205944.174273819 195752.34770774 193572.682353734 191207.280336885 219737.611097615 197363.158297238 169506.215659342 195314.457475466 178607.506781937 165505.715043113 198411.048672277 151032.688483168 206202.842314462 220813.785391354 181985.34458723 181734.177472826 237853.631678937 177384.790167917 185635.461554988 200753.206008011 198699.81736648 164295.239590936 138443.33018026 195917.219249504 202571.368303857 255359.554839053 155368.465055444 194206.088129753 275585.698028923 156580.808001627 230253.455313919 230833.587787459 154631.41843058 194329.821436319 144435.830318676 200138.097651947 239865.700580233 194607.479786578 202203.593896933 232740.181625636 194571.141553211 187497.692418275 233639.294412422 221836.52709485 196549.583625767 140350.07350693 198755.672498831 199812.197329436 271601.664686737 166997.526402757 211378.549500203 213679.324990069 196687.327612488 183903.43756161 258189.172964546 212653.072293699 181325.1046145 137316.912496108 199427.420756521 226556.096095676 194164.311219646 186268.148583209 207797.198691836 165862.810930141 196351.885072114 139673.134375449 198824.595696774 nan nan nan nan 233009.534245574 222582.721149092 202737.710702472 199259.960468421 121744.931884014 118047.446523456 202242.162982766 leucine+ isoleucine 684587.032275051 nan nan nan nan 718338.383880588 720647.942802907 683346.569322959 688478.406942195 404111.907410412 405467.188710489 471285.126167532 669108.490551658 669080.508913459 648898.666027083 634785.572886459 716927.384931103 654419.884063489 566313.473584095 661738.394946965 586586.772895888 588016.07984052 652756.251003012 472839.542738291 671204.837427089 702705.276884069 631984.653988971 648086.306734531 804053.270703644 600471.780856674 604915.956215647 663287.215152585 661364.527021797 526201.526374261 477077.069231914 670847.413875752 671560.354202745 817355.478014549 528368.314023277 622521.62767194 886829.645389482 517683.200687124 725062.335241825 790812.645274323 522768.396033233 662332.336947645 474035.824896665 667348.967691811 814110.651369251 656692.684314639 688821.478323609 739627.518022492 641190.463590584 597103.440208355 742862.208456615 756860.200960282 669971.965327718 470228.155843083 663411.740471433 666283.145853303 855713.9090786 559517.360016819 687000.548667009 714515.141632562 682000.056863182 577928.105440441 859394.085719845 696300.007057599 623856.551221589 463302.134148044 659287.509311703 759590.937609914 676339.488237065 638007.072742978 695755.586702219 561185.992748386 666385.288996291 472033.00575987 676927.104368898 nan nan nan nan 711563.730493701 720209.288216151 688408.037285122 696800.301659994 405575.700304094 413702.19585068 669222.001621797 leucine 490237.1438389 nan nan nan nan 495545.806063604 498054.255690072 459819.246112356 475692.402241996 279779.39426736 274291.228695711 324221.562244389 455507.564775171 482230.679672513 448490.512708002 440522.786574826 493492.497681792 449628.452937665 403106.842684412 467738.452453094 411414.057771873 426583.976602444 460721.781771501 322343.608280355 467583.11464021 484378.99896641 437020.184784009 468479.857202654 570356.099650395 429315.247758768 419661.694008166 455805.524474191 463564.349560138 364484.299003471 337207.066369451 476326.496057854 474948.469925732 576997.366651847 371446.198189071 429774.777914851 615027.384156087 358053.730833304 504584.022301816 555753.952216041 365155.056614112 471695.304853342 327057.083113749 467769.47085637 580535.946284709 469570.350928542 494145.00013703 500255.445257207 448956.732549687 417543.847154302 505155.085333047 540406.5751822 473137.344771711 328961.428518417 466196.440733847 466083.545723024 584940.887173579 395605.713409398 474693.498816655 504653.733957437 487224.459803316 398418.429236171 613270.412119986 486373.590862259 442398.944026549 321031.279984644 459682.136200638 532856.560809095 484614.413702749 444319.036577545 495992.973667374 395059.917682261 474814.351610884 327149.785426372 477469.574235125 nan nan nan nan 480560.146220554 488610.569847433 478001.423386161 488748.406494006 274031.320551857 291051.017148916 468904.087356017 hypoxanthine 960215.925236984 5553.541783 6125.722603 11668.52705 13762.13672 3923926.00206355 3992743.79618052 2908333.53740868 2882822.87924039 7618676.59742431 7912279.91284918 2090746.84088284 1002228.64312731 1005421.83185008 295138.278743867 271733.097811924 408591.141436865 369375.269070691 348920.550179263 1440163.93420892 938629.237931561 549280.059824429 4237390.44655462 2042377.26984013 1015673.52251546 219344.835011097 405726.898221943 806814.443135364 1226546.02274675 346051.824228207 254261.985121959 1903232.06574815 279197.87973235 1715433.73464627 2082467.63869385 1003593.62113947 1017060.66879818 624031.083401073 319457.967131047 3730368.78252549 317510.541330045 298235.530821649 251265.303516457 344575.161354339 12577143.2682319 248415.302765878 2099278.65049401 999623.316326068 124088.65726268 342548.643720116 193908.777562956 216143.939525452 467286.580635879 415572.419011211 476001.808544257 282350.620588667 163023.71827778 2149689.79651129 1036805.66023192 1024300.31505128 275265.233540526 214660.855763438 263374.111858611 239340.539683607 570354.457398633 290100.405971546 241114.494365697 808946.857713461 231417.883066329 2095443.46727777 1018633.22149757 158634.933227233 255510.717812395 486511.113336159 444049.84514107 884699.85966423 1052331.29835717 2100661.38254672 1003386.66152357 14137.24982 13090.41734 9739.514472 6729.32014 4294169.33658837 4262993.06328357 2936417.9076049 3032260.78174771 8191046.7294298 7875503.85258117 1073233.21128319 spermidine 15028.5969950753 nan nan nan nan 83829.3804574245 83542.658396212 63239.9133904537 64740.615067256 63290.8469758273 64561.7597521544 27228.0354095026 17117.7817194551 15910.4043638994 105653.44251415 84035.1000799875 81724.4937463179 66836.3541664572 75935.8398724896 87016.5560794918 71310.2530819801 71683.7881492627 94124.7047655608 28752.6843957532 17705.2208373476 50269.3250047576 89854.8786564345 78593.282026234 96948.8487306099 99620.9551332335 75881.8535396278 80666.1574331576 68412.2716799819 102750.510045682 25814.4959136568 14576.0225364676 15788.4707395678 104286.528870268 62843.8428891709 60305.6861890976 88596.71609552 56985.3776784611 80778.0274334479 89163.9247646837 63181.4083862853 69760.221016211 27619.5127339111 15682.3371974224 69438.2141505696 94523.0574422873 55026.2179083227 75562.3081785026 78685.0338543131 79626.0903962838 76472.9439226105 69451.2471844629 77575.7136858613 28114.4381718733 14942.4764500519 15465.9392758742 79038.8001227183 73256.9559955378 97549.2560399801 91150.2738667518 69536.1219461821 66758.5003249045 59240.3519876878 77656.4088990446 95348.03254039 24609.753511752 15536.7614729249 86717.0123978219 97331.9791025604 81954.1838608368 92812.9632460861 62251.9582843751 16103.1076835743 22343.9077174015 16119.306034815 nan nan nan nan 97415.0167651363 94916.2738149147 63347.3735332327 60878.4843839739 57629.6256800445 62673.0521921722 15722.4350211459 glutamine 68011.7435050006 4327.94529 5704.158139 13388.47561 13791.21124 60394.8362489338 58579.0416417542 57513.2541289454 56836.137585048 113057.813544289 113414.427373696 230799.073667946 67755.9941163813 63274.678763198 81258.422234705 109986.461791014 79499.5678606689 73812.819147182 97624.121320851 105567.868699101 80402.3015403578 102803.263307798 81098.9171351314 225178.825738539 66705.2515016629 88036.410406304 91807.4595197148 89027.6244787289 90232.7818380591 111514.068858055 70589.6795438332 86801.8982061931 67541.4693344706 91007.7989724711 234432.316137681 66779.2705068355 64486.7697303072 88390.0508448199 88020.7038412387 100313.248399032 90546.6811978516 74860.617730125 91981.4861481243 84016.3688437832 138866.78846737 97421.4814824019 234321.886170757 66921.8417017073 60943.0558574199 81200.6742511186 64841.189888086 88045.1016116718 94348.7438476845 79142.409143376 98430.7036638976 90227.6912634609 92671.5243158776 232621.107408397 67450.5537401575 67142.9348268778 82794.1394012217 111734.480559026 85559.9380361163 88716.223085063 93158.0203892557 71943.1340562012 80616.3401229832 84887.6029080333 79513.3580919118 241880.792167173 70384.8332164463 62415.6817468784 68088.8125656868 70592.1962680574 93040.0581873906 89480.9198761111 70407.7507266646 232640.334211546 68092.9716360726 9664.79306 10917.25002 3648.83465 3433.820043 61502.1255277606 65822.0455419235 58723.5685273707 59871.0305836544 115450.922913051 120432.746092872 67624.8655632373 lysine 10798.6785580196 nan nan nan nan 12883.8768857666 12044.3710698204 8286.84905512091 9272.80832453352 24823.0305295845 23490.0458151022 8556.80742141346 12098.3814600962 10842.2505847066 8045.33098057892 13061.7535652608 6840.69192080972 7305.38787582716 7428.51919969123 11523.3453840147 8682.39868414436 10916.1107698525 10280.4293202662 9420.38048619785 11478.3666980399 7501.6899969563 10389.3679407075 14259.0263426646 9063.78436410752 11853.6331839201 8621.67841051429 11763.7370245767 7648.8170254027 7846.27288144527 7270.95312494966 12437.1072332088 11087.1737886553 15322.9726110439 9427.67173961146 10618.4719712204 11520.3563938529 7509.61449442292 8177.66028397048 9776.25909976363 6224.96205192872 9602.21638048216 8191.72377632771 11256.2849917049 8388.81654713235 8869.31776049401 9556.59174556544 10864.3391382763 13322.1565858999 8068.48098911705 13610.5216492369 13081.8418857012 10909.3640171164 8739.33957597364 10847.0330723577 9709.33187239949 12148.1514909842 7922.21231760594 7841.32459866574 10801.3738869092 9567.99474551744 10066.9384441758 10307.1398842063 10912.769067791 9604.89166160088 7531.11376622194 11676.7587599606 9620.29620623668 7932.61436328544 7887.50949794013 11778.7687342739 8816.18032462554 11080.7731565255 7350.1177534259 11054.4910985771 nan nan nan nan 16626.0219110676 16303.8471496613 9970.98071573817 9066.60659164909 22255.8494113799 30487.6284871055 12283.1951340511 carnitine 3805417.7825284 9470.611204 7556.483574 7177.983976 6547.353864 3114698.08238739 3163336.08337818 4086218.5338009 4109801.54517162 2476924.74434964 2468734.93680832 2506421.49570573 3915911.07681664 3991232.02968966 3779803.57262184 3688753.92142087 4682614.51698145 4851164.32301868 4311503.8059728 3141296.81183763 4480795.16194116 3529098.52461439 4667711.19624745 2506924.07901565 3888379.06427543 3971881.64236825 3903491.74367959 3655502.81011753 3193431.07282188 3726400.0340908 4368001.94319919 3606544.01893404 4530959.24603594 4578231.88440194 2561237.19446281 3912761.13898378 3855913.14831934 3372856.05960791 4296435.82107778 3540536.72267428 3288230.82944406 4241937.51931411 4751184.65105885 4136406.01229762 4007645.59292928 3429789.78176392 2517689.88750717 3857845.3365741 4568477.83613852 4200814.15876334 5009802.08328052 4193725.01698779 3754485.64262404 4734183.15303051 3678415.98331324 3597477.47831474 4617311.22581995 2531528.37246244 3905679.13263431 3937853.41821119 3580399.68613862 3609178.47192981 3946523.82065028 4049873.94117022 3574245.98663067 4546260.0682238 4048582.02237582 3448179.32183508 5006574.67900062 2609800.06194815 4065237.31685711 5042678.30941307 4297177.73153124 4253725.53072237 4183409.38896707 4562107.74576837 4038084.56183464 2597592.08346979 3954749.85054613 6033.894192 4535.224722 5652.641729 6344.028199 3271978.15330372 3278009.8830758 4296259.21267099 4350151.79624497 2566462.61750855 2492295.78362399 3947412.84149162 phenylalanine 668763.57307225 nan nan nan nan 821279.862047566 807479.520331459 759542.788086679 733272.993100958 614368.528041479 613590.008059687 494976.142976875 687510.897780841 702094.695665049 649417.28071562 598007.70604715 808474.523633893 791669.555284834 633041.798248006 629684.959527145 675990.242433358 613676.582864206 725064.853300425 507873.350249432 692226.799337981 734057.010708978 653707.135662256 647236.027090605 649388.820159604 554685.248060007 681103.213702084 653548.417129274 732495.273140952 596712.895389021 489235.043836912 699361.775918266 694334.116840695 627707.89858154 660753.342340263 582463.115372622 679029.87141934 616817.281080309 689900.440926856 755959.19284217 593551.08147669 638912.644692826 499531.251110046 696260.118212061 893929.715433717 786594.27922732 807414.964797696 703822.433182206 657886.809684881 647447.181241221 638764.616713037 696294.957854423 733638.241213748 488743.993943956 692836.846448876 701560.996528171 759391.396877846 565239.73913933 706583.962527215 726917.993722848 669460.336275147 716441.146987512 742525.150849057 663838.745591629 705248.696971335 516393.205975092 687193.296022079 870033.741243793 751208.059056464 781868.698811194 695838.599832234 635447.841536598 708315.248403213 505409.542252318 685759.141701206 nan nan nan nan 831073.861051976 849973.662841983 748851.709915401 742170.553870136 604261.936638998 616205.249625031 704710.89070204 urate 79708.4566902223 11270.60584 10486.90176 10457.14307 11354.39455 514065.939609298 520362.854978597 126158.143205069 129178.131291708 237146.283186165 238451.695523784 173765.408508124 81794.4842462216 84110.6986680058 60263.7787332494 75164.4749958758 101780.387188723 62881.4254888761 62202.9376213604 98756.4970197746 66366.1588579914 106124.30630706 68964.4701360782 175329.854953087 85652.625291077 63240.0396274643 94410.3348373131 114190.988987271 90498.7467275751 95540.4947592641 53366.0542201435 66022.3109376393 43399.5716363789 85860.4135767345 177596.94632283 82882.8413572952 84984.2654503295 74332.6197453911 57583.8762668209 55550.4923804792 75371.4794435936 65198.7521808344 74686.3839259453 84903.9071277538 35798.3878096945 59578.8242975451 160818.684238984 87856.064077473 72889.9089643781 61936.4646451164 56426.8373715535 67764.9297431553 77307.9279166954 45132.2749603063 54968.0598962583 88628.2339130919 48065.9209352013 164391.893202662 85430.8758755621 84276.2458902708 84066.6926527507 61259.4526175795 80383.4499222172 99864.5657692099 78711.9205898381 44659.1908240955 69933.4053025102 63741.2009564256 63518.757810645 155438.09686365 83683.254390566 65229.7920760282 57377.7496834779 38472.9842251764 78313.0323327883 38579.4559293879 84964.9618415988 149578.014769939 84894.1767126944 10933.54025 9274.68445 9386.448139 10407.59281 483790.270583288 477656.605618724 125443.297772377 126019.004400604 227089.834432897 230806.951900978 83678.7772937146 glucose 13616.4273042231 nan nan nan nan 17976.6377759954 18653.5631034032 14633.0804990314 13975.6753373389 13422.4509947881 13678.9954835986 12737.2676300787 13445.1087880095 13675.9140739092 13109.5553142166 11614.5846066746 15237.311476737 15351.1659962401 14884.7886809982 9363.52457859421 12485.7622067333 10900.0602391915 15121.45372458 15206.0296841253 14487.2597415739 13845.3902198987 12796.3059050674 12755.1702473203 12237.2378164718 13699.1768765486 13256.1394692387 10415.6873543455 12682.205275726 15262.1340723581 12959.0362906401 15772.8542891228 13705.3566301931 11329.4862306367 14195.1120731316 10999.1244826262 9841.52332323566 12918.4734439446 19691.7601370925 9854.17941056911 13477.6531276364 9893.90849909191 12617.7630577809 13158.0487054906 11905.5017452134 12947.7512066882 14316.5406951522 10924.5839638074 11992.1225408428 14664.2332466745 11429.2203240082 11825.8657850605 13168.0286809647 14273.4237424076 12926.4232311481 14658.5744460621 12854.796865972 11903.5936125064 15280.9231824347 12213.3592860352 11389.3857950819 15422.9413343971 9552.64487185686 11405.5518497322 14134.4352908258 11900.5237021884 13065.9409718991 11096.8001307831 14861.169363164 12230.3014643618 8852.45537005306 12881.161208304 13946.207421627 12428.9893469745 12476.8272865351 nan nan nan nan 19597.9880230078 19909.0383775483 14227.130833797 13435.8046876126 13736.5581784617 12676.600432988 13777.1785861139 azelaate 51670.7966156296 17718.83632 18952.20529 24500.4321 23671.7647 25986.1234821861 28108.8238755002 26023.9703881938 26441.0728568511 25051.5799420408 27798.5800334357 32683.4646741475 41324.7149099505 46917.5713519737 18646.3133336509 21879.423770051 18681.4108996022 22025.6236290808 21459.5953017551 21443.946502748 16706.8013877294 21806.8160140226 14226.7375497788 40151.9247653763 47304.1347048489 19600.4500288729 15921.2488851518 19409.5949336115 17729.1288227134 23289.4092787421 23776.7856469645 20501.822370341 20224.8675214279 22396.7610261588 42364.5412128572 48984.4287548107 50645.4580107955 18434.0973461803 23377.75672911 19975.7767875509 18011.088748898 18550.9513115662 21029.9093520244 18704.8032086953 23331.1576747452 17151.9328786829 40886.9861972497 48124.6212635738 16213.3389641841 15793.5215947861 16807.5178099257 16334.0401959007 20332.9331610177 27325.7909192337 23757.6632291042 17640.3631937456 21586.1050925258 40486.3182530926 46996.9333323037 44364.151877708 24915.3185644339 20966.4270909805 21674.4346487231 20988.183274911 17268.7350747857 18899.8711038393 27450.4210872781 16621.2380539472 25671.3063734228 45265.4767018385 50582.363572542 17605.7098563997 20811.6882162935 18154.8343790651 19653.007678454 18381.5678917139 49618.4780668753 48727.1683654252 52531.9165822177 20978.4635 21186.0941 18005.50795 15790.01991 24910.6551601933 24791.4720819564 21813.5663434434 23162.5942742067 24976.7698143075 22549.7358939172 45990.4317899056 3-indolepropionate 32697.9870876352 nan nan nan nan 33853.4014339859 36327.1670191024 26844.1633904236 22984.9048477883 28481.9296686781 29329.0106002298 20075.1691005525 32553.1099252388 30135.8616522619 28352.326420791 29183.8657071331 42052.2771364495 49133.9944114448 31171.9865188708 34952.2212964074 22712.425771734 29698.9878883352 40411.5907479072 19976.3282860722 31836.4478954259 36270.9505377719 33404.3962434995 27786.7204585615 39359.3818457503 25575.493686945 34296.849320535 35464.6511050161 37771.7791267229 37582.3112321297 19548.1725222002 31910.545985219 31293.624594313 18870.2999826551 38964.1422677541 36265.0297776289 27176.4358332186 43320.7848823405 36011.9564872222 32804.3147656971 29106.6880865993 32656.4057831726 17554.1366092659 32784.3597654451 63353.4319378252 28136.0526829432 38789.9756040903 29815.4017012853 24193.6008932405 33396.8459506571 29822.2316088311 36036.8927620777 33694.8881212201 21897.1400423211 32820.6212661036 32833.6203610779 28691.5572803012 25643.6745373319 27764.8960197569 33219.4375437568 32788.4837253687 28923.8231975411 23839.8953579085 30986.66006318 40414.7288381075 20869.7712544195 33477.1969272439 56475.8758504814 33792.1780820104 34643.8540922034 32342.5428815886 41037.1689294609 33606.1984657476 21176.258674122 32326.3558196057 nan nan nan nan 35209.2272841422 38577.8790518043 25392.5268620807 27604.3074421371 29372.8901647581 26875.0328026985 31948.7146396064 citrate 89469.9971357077 nan nan nan nan 95325.4931651335 92584.2107103641 57005.5162574408 53618.8616546347 85709.0440394743 79273.2779944013 83236.882000959 93037.6289265475 98165.945156105 83826.1168462269 84187.5216853169 124080.883223269 112821.744826621 102231.268096134 89880.2850088798 93360.9395879488 92338.9556158031 74970.4933515517 80666.0494174134 100144.260118524 100643.245464201 80968.902766049 98054.4678144292 88230.3447803632 107654.915044714 129429.843079197 77424.9916493583 107249.755427828 97840.465130161 76928.9067957395 102743.156990834 104674.093247518 96534.3382763404 108064.884722156 66961.2879543363 109911.233138045 120727.62435591 123463.037143951 77012.7048628574 81011.7291020929 81757.1615004039 82000.1675858116 103712.30362431 100142.048814908 83328.6692344791 137969.579110279 74679.3825765214 70431.0236173417 133422.033656503 112961.051220765 83722.6767389278 114709.811470705 78770.4096153493 106614.675599984 114484.101025592 114834.953598914 92672.4305173061 111821.453664051 101527.068546989 77398.8433555884 106067.898471759 133626.988678542 70672.8664486465 106305.695085594 79801.0219628628 107729.612126753 110832.841785727 122397.969720984 88791.2129980126 77793.2691972732 101468.484478713 103841.592734849 83408.1194124101 102043.87346707 nan nan nan nan 92616.2484481286 96933.1695130045 53520.4147296143 54229.1416676343 83099.5762917199 84534.5471864741 111331.494722498 3-hydroxyphenyl-valerate 52028.1651880067 69948.69268 75477.48554 71258.88028 70911.2433 25297.0338329142 36411.4149816583 35642.2397690949 35537.719179525 48737.9267494899 40348.4604877751 51078.6011265016 61126.7481937066 48845.5476403746 44864.9592419175 57601.6611230785 53145.998392362 39934.2361198944 48835.5290887822 53451.2078338644 46624.4378845421 49068.5161244422 47576.8232275273 48259.6354984324 49055.990020447 42838.5386248742 57127.6116695231 65428.200998937 49497.0976877565 50116.7686709836 51200.4587592751 48797.3078001089 46465.104491811 33592.6467407655 48902.0485697042 46247.6296667073 51821.4051872907 54117.4234380013 45930.8430646952 56658.8147465581 59101.8141730849 41131.0258311735 60449.596615311 51884.607981189 24904.7699383379 50480.8968849964 54877.9762274944 48463.4664945943 52512.0058646225 49624.4709094716 46818.1934048516 46933.0624979586 51348.1766746142 51092.332046006 51190.5666916111 51482.0162275198 42884.2719905261 50483.3458977882 54412.9289352456 44772.364138297 57312.8845849648 53643.1436342187 57094.2325416673 61175.2080344052 54669.5235098761 61808.3548891707 53363.937541343 55098.4676074961 64975.5485326807 70341.0799993294 50650.6135884231 49929.0311729152 49265.3697581537 37439.6614192073 41559.8792680362 46882.0039597092 48954.2995151309 59886.892052513 60628.5200866644 28542.7138 36365.8748 50855.48062 44597.28989 33627.9845534412 39921.5989848367 34917.930782592 41867.8417738805 49579.6818464091 45731.7420361028 45881.0674191279 spermine 52006.0451201553 2747.862924 2786.711317 3080.648934 2384.074991 1461463.45359113 1426793.4427125 811252.524273299 794951.788392718 842002.619119987 790345.247411373 225764.08152952 54025.122671883 49447.2204071806 617454.608018936 867192.869588974 714873.118065247 581797.557453951 416908.526638925 955339.179278487 724857.97216031 733038.5384686 1012514.56486557 226823.6119576 55607.3994299085 180430.87853239 769281.688346879 787277.108451014 892716.191826424 574580.924646961 932860.23027431 862053.542758916 845906.652251533 690641.419360867 227821.058992228 54153.0100017444 51607.5193496536 597587.557873616 714318.608601561 687869.256603107 546991.358121518 795147.878589063 1056001.91988874 975202.009000818 550656.158069766 855982.355465191 211512.045273075 55439.85390823 1229064.28572533 717364.698292535 533343.973850544 821904.654796538 551007.658729346 785583.36215786 871669.275212977 797762.131918171 604214.050373519 206349.994745478 53028.7427163998 51609.4796513406 373575.131246061 779680.339727218 859285.10055581 844226.208320408 1068819.3149713 784260.162686245 260255.882213982 994036.909399239 671585.521394937 196628.300455554 54243.7626016248 1001732.41031373 596675.753178335 790356.951515228 822681.373448558 395324.148143625 58129.2608922439 180996.225699474 51314.3853099486 2430.176315 2583.912219 3420.737658 2273.065444 1268405.07335048 1227933.58110272 620177.657831597 598873.42153341 407974.520257942 410202.693124291 55581.9578221991 Car(2:0) 11091937.8645624 4535.329359 5960.383385 4136.267295 5960.009459 57035826.7008323 57590947.4896625 20604533.9717027 19774404.647584 22008127.0328651 22223814.669206 20151862.7299397 11284357.7656542 10865448.7957893 12200474.7565251 10175783.9653769 8535670.11886527 8768463.36159956 8237845.16965359 12894702.2380407 10781987.3201531 8559492.09289309 6744596.12868395 20998461.4274508 11191295.4812535 5415371.41667774 8313844.21918943 8466512.42094846 9208701.98520542 7962754.39208692 9800905.72365241 11879815.8047861 9608546.06804889 6293702.67590904 19991913.6171013 10743894.8609517 11060165.2055012 14412021.6599645 6526346.0301668 9040754.59063718 15833407.1313028 6297869.50733842 7676431.02988969 16732537.062394 9097115.55555572 13483223.3611025 20642306.3006169 11324983.3770976 15309947.2211319 20025809.1355303 10649310.5231325 3822425.49816072 6693062.88382889 9079826.84057604 9893907.58614942 10675116.0148947 9280032.01308699 20468179.1837807 10963594.4022253 10952067.0237172 9261954.87098028 7903996.79612694 6037893.63027877 6074106.8049766 14218063.9762545 7119906.91254368 11279178.063032 14784107.2064616 7162861.2266809 19636984.5027805 10660480.6881089 9671925.61200246 8418149.91674877 5488959.30647529 9550563.09016163 7663430.38680972 10882655.3962151 20644826.5774884 10959964.1705019 988.0432497 2275.775344 965.3408241 1741.622801 58705468.5910024 56009459.4895131 19961959.2359178 19945580.0751458 22104103.9714523 22310373.1652874 11186702.6066066 tryptophan 546001.689284985 nan nan nan nan 1040031.95086557 1063481.45637621 617779.260046211 611165.976705638 822468.667091572 800753.008050028 373662.273027808 538589.439414468 567184.096704612 546850.453899953 480536.917936857 565841.990934413 513962.000320106 442784.457172036 519629.697016269 428485.116819417 463004.807733981 448778.798778641 366294.310829177 542191.849118432 407003.003532874 427130.232909621 513075.615330098 575773.526276015 522786.186915574 491251.157877659 577723.780109077 520861.678316837 426452.293517229 347654.545238147 554068.910755469 538393.468730598 664495.111605163 371984.178731271 461198.042885525 655884.748872256 359155.153771791 491599.393688724 518410.140958127 342867.954238778 497649.582044217 372238.301370229 533484.871511763 576473.501825814 497371.609269788 455862.702378823 534114.816642989 477151.591147799 434275.103217491 571489.861511525 559245.917937369 408765.768812751 362470.749081874 554880.323303227 554562.150861521 619547.546119796 386327.166776022 456309.168702367 484952.22952255 510349.050295351 461656.562285724 596426.892717962 484878.947618941 463296.991737508 351540.090944336 527158.640580724 496004.284974286 518789.64604738 450336.398409309 516466.581037974 466328.973461654 542950.006973642 348869.933515394 551676.092829338 nan nan nan nan 938547.984577717 920318.167665526 567882.005961289 547021.20977236 795513.395067636 775509.882030379 537021.828786383 kynurenine 46762.643872674 nan nan nan nan 19284.0123482299 17025.8037084899 18121.7991369244 16272.7774003662 34642.1234021781 35821.4149564963 12025.6607554891 47818.9755816672 49617.3238535115 35917.8046643563 26546.4264070213 71072.8017070498 32256.4089207666 25793.5681161157 105536.546836946 47501.5895065015 145949.814533564 47222.0779209913 10089.8306321464 49650.6226557635 60435.6712285035 59573.5618697845 34003.3939618305 48356.1789311163 58518.3462591608 66227.542634368 42316.5942622633 34323.0383896813 122594.07258998 13912.8293270626 45236.7381317935 52385.2305444557 77938.7688535364 54110.4950358773 23094.0290115619 17369.9901049255 37993.4940128014 70935.7575644343 41346.9529425295 58085.2338848537 31398.8282577258 9829.56623258453 49374.4088456747 35616.0161013165 36455.289667376 51901.0258330138 39317.0776849079 53083.9842102187 32478.086477134 25748.5795328766 61463.9164578923 28264.727700725 12893.2513343109 49953.8837088398 49978.5065984626 104319.714381908 28675.866918016 60252.7460865472 54710.5174924662 41998.5764373933 20437.9871453887 27853.342764757 60314.161635952 29332.0032045789 11222.2913881996 47518.148878128 68123.1876709947 48806.3857934996 24818.0759954343 65165.2603520668 34210.4406211741 53382.935840212 10642.2891236032 46534.3513982804 nan nan nan nan 16408.1018899882 17864.5726531448 20208.3187913471 16014.505280987 37368.207091258 34200.8168819224 53188.5919082024 FA(12:0-NH2) 79198.3984549526 10203.27716 13188.32462 22699.06368 23152.63114 54243.2899944763 59057.0368548079 40928.9331774467 35921.7453424127 51043.3822673226 53056.6875720652 30967.042965144 72066.3988645265 73475.5237895818 32113.4906029457 62700.8981265236 63228.2475367928 38117.6046902826 39629.1612214796 62433.9986806033 70790.8725879007 64212.1066138005 44766.0297919899 29764.7084920324 76628.3680770501 55661.3301131593 27235.7000587166 60384.0190277988 135682.206224094 48992.2435799709 93997.1373461332 137944.232846649 49850.6361482616 79668.9597255411 28572.2530406084 75340.1452179939 72588.9608648992 44376.4402768625 17405.1764328947 127901.219543067 45827.0228785935 76472.5397162037 50290.7344066922 57246.1449485005 77022.5680247693 168946.616019992 31198.928518374 74934.9508674806 65894.2571647373 33912.1251779893 76485.3118763584 132736.999305131 44893.0902641641 146999.283667426 229937.10130131 70507.6734580173 51634.6639567005 31205.1041768991 75105.5888004466 73406.4590718666 131928.053916111 47436.5982363915 344077.970721426 102671.050766437 49556.4455427776 83829.6052903043 46358.1931507373 71934.5405389202 32300.9415138963 32653.8498276908 74466.0602989093 66821.4784456838 44099.5439500812 29320.4455201462 40624.3354786625 46122.2318082612 75327.0011758158 31337.7835043364 76903.0025626125 21719.01207 20861.0164 12240.43725 12519.17823 54489.3833728681 55354.2602457575 35399.0568738824 34778.3038339303 44999.7745263473 50799.3721538558 74074.1042732169 Car(3:0) 619984.899059302 7470.94026 6804.837335 9070.005716 8348.314215 2631532.87746262 2665216.0420843 996802.999880978 972211.570901239 2001169.76670593 2001494.7927974 919339.074806734 615913.451290546 620106.990373526 475156.12768944 469229.952259302 675819.622223848 549817.193340534 502184.277045618 951666.455011154 660427.629108008 402901.772268711 464802.876349401 911882.021355747 603873.655719841 477996.368846832 448177.690566413 627269.451899423 617856.449083724 590186.662913104 485659.165173809 723618.495773464 465016.479853732 533962.400010781 929658.434199459 605063.601516636 601442.451567702 689156.12218978 499870.331295033 464495.371062371 565019.49255769 431020.889465207 496078.700505127 1053755.69487583 549338.470731707 579314.944112075 923930.854079001 572986.133592414 591102.231824189 562421.877749599 478839.629054071 510331.741150948 521090.956376958 536474.188417481 588577.779229591 488814.683522245 476050.864244109 909728.106168804 596844.249502755 582346.663105716 541939.442450373 460907.020719999 480487.272972279 493568.142528479 1142009.72693779 523867.024984347 602568.709453027 732020.354842393 450177.57414925 891629.825626315 583439.91105479 562183.188129033 551158.620308332 455694.63480345 539190.623306403 433130.126928986 595212.317031592 926315.852327833 576699.534554462 6518.519727 6656.44985 5080.993642 5646.665933 2544371.70368471 2581957.7338783 935523.015885721 954761.363210211 1915692.58795765 1921645.25314473 605745.034347583 pantothenate 2134841.40828139 nan nan nan nan 1908802.26812026 1992220.97044054 1713471.10314999 1684786.63831189 2038366.84781184 2072560.97856453 784597.283687501 2064768.84015751 2114901.14094632 1421966.07961282 1543104.2721835 2817007.99922906 2806819.00521239 3600560.54730374 1254551.32390923 2401835.35461937 1290389.69268595 2967906.35792588 796685.803287543 2102003.82794872 2195775.48770391 1792472.52640068 1329731.41393519 1227246.56024273 1306708.85641902 2665736.31694055 1392101.26594952 2539323.78754322 2403392.84128995 786796.977143142 2094787.25231611 2113003.57535469 1374710.41566638 2099769.35527733 1102944.51307243 1428529.20676072 1821793.55875259 2903359.2137683 2129486.64551328 2088133.59558316 1655398.58161182 798671.115215704 2127374.10723628 2740188.27032861 2585723.6723852 3187856.42837507 1891972.04775044 1537617.89543155 1934337.5608526 1631642.29937978 1755055.6733751 3324924.14123076 807012.522330455 2142275.2392856 2145414.10658384 1653009.14530317 1607291.57818679 2138434.25763145 1515041.97573003 1773087.39884348 2240527.16359398 2468374.57729052 1481800.32338192 2238131.23380321 828813.460505698 2135189.06106165 3189104.84696199 2461007.76022557 2617410.82243183 2014265.73861434 2499546.89030527 2205683.77504992 814263.794239035 2136884.32659625 nan nan nan nan 1940551.6605284 1994005.41432863 1656365.362137 1716211.69432113 2073423.58249859 2035099.15721146 2128376.27372262 5-hydroxy-L-tryptophan 9338.30929312916 nan nan nan nan 14939.7935203645 14647.2041906035 12031.391966913 11353.6692441614 11600.9978782232 11309.8106924198 7173.95713818255 11986.7452671858 12672.2727040301 8063.81014238869 5084.28025814473 11452.139827771 11502.0298286963 6031.07298584799 6047.74107991176 8420.19334955798 9192.41983003222 7170.18412325878 8731.32978858723 10130.828983885 6628.90945135899 5483.21433860255 7272.09483046341 8638.87755203387 7593.2256097589 6776.54138745849 4912.15436477608 11582.7074488756 8834.1994199857 8673.00033247321 11435.8549227651 13568.4377696319 9747.36937206692 7724.15443053127 5580.00465302917 8674.39763510667 8203.66517130908 7900.1209754401 9195.8904379357 14595.5973024022 7560.64435043637 8772.76655828519 12287.7263283203 6702.60558741239 9673.55313411417 10078.7670140071 8775.57290341974 7238.28751173873 9702.80820902755 9589.51372351619 7078.07227957923 10264.330451578 7189.48226898868 12666.838513918 10236.4208716387 8694.89377103847 6716.1570081204 8211.39290079716 5675.56920852491 8801.23063767538 10306.8506419017 10899.4681069537 4672.35632997268 8946.297019187 10089.3663071661 11777.0926067857 12594.5709942218 12584.9008712838 12143.3714776547 10251.4596946456 11717.8945354571 12406.4968015805 8535.07437940541 10374.3722060113 nan nan nan nan 15169.2899203407 13965.8572631307 9948.82792183921 11841.187005999 12678.9607623057 13083.9295392891 12676.1643670865 diethylphthalate 73826.1780005812 17293.93795 11020.33238 16391.12216 16097.07233 9965.4961480889 9428.06874975607 12416.5923226884 10513.1512192804 154835.970664823 161956.535745978 174467.672516628 69213.9207159238 70191.8367992369 16790.7332095056 9933.54629914566 10314.0524140998 19513.1873007901 14816.454343309 13684.1499522379 12433.0922901216 26861.815234526 7961.51018830742 177796.860220665 70647.748959924 12916.1949841014 11224.3365334792 10072.6300138881 10568.178590061 23115.7023655286 9339.74284404182 13553.6075810502 12608.5336782281 27160.4588711288 169077.302452715 72657.1654283257 79730.1995690974 7909.85500816247 12173.2755050506 14698.7576902007 10049.7183320919 41682.3594536141 18204.6633260698 11476.0000831199 14649.1366012902 9573.05005686551 159102.24302182 76947.5926660313 11376.9883845093 13667.475402195 11543.5798913788 16640.3482782842 11785.1414927257 13146.305902219 11071.0789834635 10043.4266309065 392350.408206619 174639.872630302 75451.4991286221 79489.3678184285 15652.2629901414 16877.5199508099 10916.7363306141 13291.8100293375 10985.3767745278 12848.1799454878 16636.4898520819 11746.3402658363 15330.2112674093 171156.768489703 77679.5199955093 16977.6852914084 11526.9628702467 15887.4286305337 12123.8630161137 16171.840164507 81272.707372244 165538.900274011 84323.8287690668 11621.50161 15910.48719 10460.32503 5675.374459 16722.1884302054 10523.3789800071 8376.49894368053 10038.1804093384 134898.624923885 140364.956481364 73985.6997212231 Ile-Pro 77527707.7912302 nan nan nan nan 199102301.544831 158771983.869041 125210326.7647 118664356.368134 118019973.783588 114424255.061418 58400600.1943894 75117102.4976374 75053911.1306423 70924720.9296561 65766155.152251 72068664.0069293 75845140.8538682 64545539.8806207 69280227.0091302 75741607.6204795 66580374.1822617 65211619.6010488 57511066.182522 74252786.3225335 64422203.8387228 64898310.0817231 62798870.7047423 70858483.5429861 55579187.1182529 76722898.6041247 68652789.6961502 80092642.723924 68520528.7269248 58108534.7220416 74368829.3414387 76198464.3088861 68547810.6568844 65804488.5871773 66694371.3840349 69854135.8915549 69814295.7547769 67817116.8446029 73219108.6158866 70811666.0373159 67787288.5792413 59030632.3873153 74365347.0694457 77060501.8303234 73149388.5029343 74884605.7326361 85573863.96947 68956750.6579114 66141000.3856846 64530064.1419668 69469959.3626384 72680313.1027188 58321735.1057398 74246046.225136 75242685.7762261 63477645.6624331 66412478.7863187 63982706.1301504 59775984.8428631 70496216.8012211 68774512.3202577 71458059.4871862 78141196.1813488 64708590.8187878 60073863.5492695 76321505.6350278 82134979.5294629 65269662.50503 69500857.1717811 73719322.1721201 71572045.0775383 75888099.5883278 59331346.6564416 76132999.8819601 nan nan nan nan 130049024.650288 125769177.97211 95376832.7666151 108650660.942356 110544753.866172 108972758.526638 75398709.6644822 Leu-Pro 59405127.0903705 nan nan nan nan 82831956.2685263 82052567.1255409 85612472.9334545 88232506.9321378 79503650.4874006 80703386.9503598 35267292.2766069 58292565.3651764 59202110.9780916 57381485.1928767 53929906.869576 63360337.4285884 66627326.2543516 53873386.6528728 53558361.9329605 60134480.4014751 54062585.3496598 55172201.6426328 36422919.1057933 60923075.4189236 58275875.3617992 57891763.2106333 57725650.1836916 56437608.5913398 50720504.1600893 63984189.2247358 57331821.5006031 65123390.6630259 55594799.334222 36059684.1343992 60635767.0319193 60103903.3071132 52551754.1024064 54818660.2048866 55448277.5915984 52157844.8533538 62716789.0817798 58061953.9845872 62312866.8129113 47096840.8875133 57348088.9402535 36124928.8309841 59741768.6922713 74018016.7284473 56728386.6187297 71368015.8186865 63775163.0401829 56210837.1038499 60228796.1824369 55772963.523314 56518056.2478146 59347458.8439492 36014441.1547505 60243473.7174623 60840441.2694224 58575850.0119002 57314180.5615261 56260609.5119208 58067801.2477377 62099786.0282653 60419732.358539 56638952.0310026 60698892.7970109 57523280.3057242 34628996.9076351 62853605.1046409 67463939.1732544 56609510.9608619 57174677.6027832 59864379.7250074 60759640.6717625 60700228.2774807 34648834.3677718 60215631.5806846 nan nan nan nan 92718503.5081078 89059694.7798445 90277798.0981824 84362002.8620035 83919068.2237758 78520145.2270203 62103900.7198704 Ile-Val 18206.0604262158 nan nan nan nan 21091.3133151341 17799.7346813518 15502.3164810702 18398.0384440644 19412.9587432448 17748.8278478955 10115.7259207452 18101.6713706602 21396.0603507531 16809.3319767256 17798.0013365441 18396.5998777545 17929.0391226731 16841.6493391218 16041.5605660485 16561.9369525785 15842.9024931726 16195.7490995218 10329.9291095044 15649.1116486673 17122.417138917 17623.4097729591 14776.7763156916 17004.5345468654 17303.9879751588 14441.8970168389 12452.9945291897 18176.7979795193 14545.792186642 8112.20037819584 21039.3778552779 16528.9794086768 16984.2474068725 14562.7487427519 14043.4521141122 15245.9964614465 15824.3753980334 15642.0691234679 21280.3721138649 10610.5239791695 19269.9989649825 9877.86179048559 16818.7749296873 17474.6388986373 14473.9495691384 23477.7656416884 15007.1858671469 12423.9788657011 17135.4667838458 16141.5742018302 15894.979859432 17164.8388015079 10248.5125579105 14019.5357334769 17572.1044072087 17428.9228700749 16296.917258227 15697.5987751999 17858.1183648722 16957.296739551 12934.6243892438 20277.2405488778 17526.1654275288 14890.1733586775 8546.1179951947 18847.8424090889 15432.5191372037 14535.5164374464 18760.3701323681 20558.8531127897 14917.7248439325 17139.7923740361 9148.47927689878 17906.3692817621 nan nan nan nan 17374.1720757358 17091.3955086269 17969.6003741036 18512.4355907492 18753.2250438304 20649.9912246435 19837.4696877794 Car(3:0, 2-CH3) 179847.740406994 nan nan nan nan 922287.683806312 896783.461634101 421798.887431965 417206.528354949 1636684.26705157 1570723.20704268 265740.129011498 185901.41324664 186585.593630168 195605.857046658 131864.966452086 182930.8783048 107166.225829016 98807.9344997962 223091.118765218 94318.585588539 82522.0849470602 118407.854709031 252316.557508892 183879.867011944 116242.662514643 146822.165880778 278196.042551638 221238.343706048 237345.251473347 92374.4562839404 158680.452923704 118758.007414556 115790.092332419 250446.927531986 189865.881377218 188859.279377089 182612.34656319 126706.780357911 156762.18857658 190822.475654682 85315.7058620732 94112.8141657422 151654.62423884 104506.70425977 215757.183099429 240111.602179978 190905.101743378 132585.485940915 96604.9008036869 117534.566623016 164096.165751621 138951.57197091 124491.32198313 216540.737244187 133756.374142991 88020.9949785119 233711.354089493 186093.339934459 185809.234262568 239848.477203481 127006.37034848 98291.216831158 175778.602652372 145876.821702516 98170.1920005007 153002.608315115 116677.825220643 98066.5180938285 267000.669550572 187167.145220194 115500.106945686 133518.106406369 159779.352470606 129302.550212386 128599.450580593 180314.454987692 247154.459117162 180652.080683034 nan nan nan nan 931005.733237257 931709.667430135 435732.365500027 425661.318095249 1651330.01304004 1616784.87736596 194656.395174977 Car(4:0) 872609.337394668 nan nan nan nan 6999168.410612 6975313.02761804 793010.036187835 787108.464749036 4527831.59517204 4453207.76035474 1933797.80168052 880702.756654239 863512.941857325 524331.286244688 528128.623534518 522856.29542709 558748.451445332 728616.367615439 685870.561800762 763566.924095978 816982.305450766 597731.520421376 1882219.48254837 868451.774229879 562133.468388069 461838.146611662 446367.625465773 717245.184836266 695401.753107188 773961.319076026 1002950.61605629 623419.25914015 776547.043779609 1918073.12463218 861496.349374333 869684.400684421 667254.679247937 599273.934495801 666050.356641265 880369.422344137 458820.338557783 549485.389433911 512645.122444146 848801.940775318 692340.012772524 1881500.6154238 859521.777578321 456838.55400052 850737.00015665 545519.195682901 478330.947204497 475137.969038698 854976.518535964 681122.54323493 735914.292356795 781957.642167233 1887754.98137833 868402.470062991 891386.68013982 576844.039837937 517842.30599963 623904.637569284 654132.025579137 589486.545088382 524437.916604392 518259.754523139 809110.669620831 489724.082555708 1967202.30020383 875624.296201906 527596.666785916 776443.474681769 645240.436657075 642154.012241843 800049.74583282 867633.248195919 1915829.01402146 885398.142637438 nan nan nan nan 7294565.78382014 7235641.18102277 771765.25842591 818983.046138657 4689221.69864178 4673484.94327017 878758.811989336 Car(5:1) 49144.8150948683 nan nan nan nan 276869.964884838 271008.837632307 79775.0635606575 78314.0478336611 233646.316179188 228656.462885091 49175.2004465261 52007.6020517345 55178.2364937093 56447.9329323866 47186.8707415029 90687.660910824 49362.6758909102 32836.6444338288 36014.2225973143 31501.0604425286 23667.3109820101 40161.1645709394 47040.7685820492 55281.8714118927 33269.0022040317 30471.2240658981 53178.6083771476 60568.4066993979 46115.3346259644 39384.6311080745 42616.883751966 35464.1463222425 34048.702819334 48338.7857778388 53270.1685817807 54894.9951255689 48161.9591910853 38954.4273506258 41294.130065544 53238.6696158472 26717.781293653 34658.2820478811 52200.8193789605 26046.8208493269 42789.8366972038 50628.1556972276 52109.2915413213 52588.4210867267 41986.8814811905 49201.3507153093 40888.3984152345 38681.6280398917 36265.871535322 65578.1536630546 32042.5100093622 35911.3059641628 49347.9894969063 55145.3368365339 56528.973418271 46770.6814719333 71683.7996586407 36599.5744693833 41717.26138729 53989.9556579316 35875.473460322 64044.4773406224 31263.9118407757 39210.2170812475 49405.116003659 51344.70841499 56709.5112332205 41821.8848127606 43442.4787895279 41870.1183585903 31678.3300281773 53238.5852628921 47293.9115505736 54057.3355537421 nan nan nan nan 285161.749506208 280964.799717358 81680.7325893278 85074.2940248073 246278.822167366 253069.368678064 52649.6329697542 N-undecanoylglycine 1050584.13258596 532279.8762 602621.8831 2188750.808 2115445.423 51705.0114818487 120810.072069275 69357.3846717096 92265.4750461104 150145.939260873 185140.922285125 416040.177339622 1043316.86623762 986198.273652885 155419.491024642 232045.932097574 168591.06212355 148100.467799867 163126.568900545 271920.839162502 194584.215439625 253711.694889261 231735.596144517 432126.713967683 1034319.88911657 541552.255507116 222179.302031199 431840.070186625 466506.297147971 172703.140900734 477894.641164012 1397123.49921134 220176.118520182 183486.208690283 397615.80910945 999320.269723384 1005661.65818913 153395.164516666 105055.550987572 375285.721680189 173348.47297756 577417.725970019 170127.396190448 208177.363899342 331955.757872494 369391.177818028 414517.153749349 1073241.02976009 214672.388805759 160343.362089995 375015.135617477 253249.55740356 388696.880715579 683065.134934869 943165.866187589 180875.408539545 179810.373092552 411147.849448164 1028936.23413932 1051611.42264085 1170824.06206271 191027.977792535 943506.023472349 860183.109747871 382893.22501967 206976.739749167 226502.541968393 204575.253319404 166772.639150457 428145.98433523 1014714.08508669 181713.130061678 163898.095060605 136065.371432076 319847.224892672 329227.861468666 1028295.46598649 456207.873612449 1095412.0491111 272483.0504 618303.4119 194925.3184 269352.0349 274872.100417202 293327.24029827 130231.533463383 148858.82995662 194922.019781834 204959.958691435 919944.053643935 Car(4:0,3-CH3) 495948.9157058 33002.38223 33675.87626 34062.40339 33365.06819 2712148.69242952 2745537.74276585 877041.678837616 898000.401604521 1765430.69798432 1728752.02127784 530151.024901393 504232.868630101 506056.885310386 343267.833442718 334484.975618193 827735.545959096 463664.77333582 440857.535475097 459954.582092066 427602.719638136 269158.243449144 449892.467989227 524798.029026139 494515.617506666 402725.270061092 278172.642813115 506755.380262763 446284.483779391 473649.296766623 540792.639753376 391568.33133301 397775.8612809 505505.860870363 512117.718255363 494040.349131136 490903.91987984 397829.610296067 472230.871658195 361672.697842515 350136.80116869 347881.817901093 409470.247058923 310062.78997893 423182.136620036 435719.268303091 519953.329206453 492771.359467142 454805.295380751 432420.226313775 460970.808199182 346662.482124893 365763.383748404 510092.382228205 476554.60057569 326915.322565417 458867.054527976 519975.717959919 502098.252645583 511755.300186327 559016.612147008 303671.455383425 403147.84679456 344902.220592703 321883.587632813 406689.111956319 340754.085546806 249271.590368308 393885.628471072 533768.676128423 506658.057183238 510257.619214385 385780.918877324 478075.067340379 296889.500106421 420256.647216956 492765.71848222 526374.825657839 494576.939861395 29227.5409 30032.64686 29647.83036 29091.30713 2750631.31382102 2767851.89903186 911000.356670062 904017.843853723 1856513.01242809 1869498.57211766 527664.571459047 Car(5:0) isomers 405025.089949214 32985.82406 33816.97642 34104.37985 33377.86414 1771959.39436543 1817532.12754857 863043.278039522 847345.242006205 2413543.35198543 2455818.20382977 429789.741365677 388569.747364964 399191.405792292 429413.942244281 302997.194957216 574526.334062396 267053.687868867 203161.958931122 554348.29826042 239910.001755269 171958.964634975 281524.974988188 423585.41598797 401192.206460651 311011.072330465 294452.712866778 742879.377861364 559822.21955674 514880.711973362 238317.767262839 347883.948070121 248101.396025937 315245.430393459 437663.758592466 396696.715000595 405077.5959453 441304.480922672 307554.189029498 337437.926309409 342888.153531157 205046.307127889 258060.32591441 320364.222167325 207621.562725903 464610.043763672 433977.624972144 389871.365966221 321122.995088282 193264.038165301 334948.423835251 346274.983517236 300542.456452296 324828.496620498 494787.409915626 265863.609429383 231443.571435992 439415.872879498 391621.571017219 392756.614213437 486210.323760221 258675.774008708 239469.795844023 469966.32031593 302164.283786998 217335.041116878 333697.88082134 187313.141227161 232121.451758901 419138.779329306 393512.064348571 312768.525568827 300144.16002621 353773.088401588 295042.975506329 333489.298384346 392979.061331249 448081.871534501 406205.068328014 28965.19945 30061.70731 29686.14815 29115.82845 1736482.87575306 1727914.74845226 794740.630883898 823124.291102693 2336554.3341897 2345568.25481607 378182.867120925 Car(5:0) 414732.573767035 32985.82406 33816.97642 34104.37985 33377.86414 1824426.12036227 1818218.50468538 855850.211279444 850627.16934536 2439616.06697368 2447253.03960146 398856.200159944 391658.626580786 401801.82768288 433162.511145969 295761.909943028 569802.61131045 276497.014245955 212376.878539127 548597.344463157 240800.594345263 182635.337980217 283753.515483866 413208.998357273 404408.369459764 314413.861438544 297024.121611322 754654.904549496 555836.685348576 518933.42128075 252929.192368311 345123.477383353 257728.969331562 318276.707788841 416441.793310463 403282.378152575 402551.198970775 458959.469957418 311500.532038093 334723.291696283 344769.033127772 199388.718161193 257915.267260017 314401.291298649 211952.020444864 457707.112362181 410119.416188802 395929.807946985 333448.514156567 206233.271525781 332048.074210489 343000.050126291 303538.445648223 322745.061375926 481464.52128056 272307.377605457 242175.656069963 416250.961246977 401757.982491033 400769.004249478 491780.219653711 266466.054618211 251913.320669102 470440.232013932 310394.140974579 217688.932812269 330712.86246266 185147.917707643 241216.901960914 395813.955394899 401674.347402102 314131.357908233 305777.730702157 360438.702579047 301800.772494293 341224.763113467 403334.852440034 421820.190357146 408671.795330267 28965.19945 30061.70731 29686.14815 29115.82845 1829456.44818651 1795681.64483039 794428.513934997 839253.323570859 2421517.92984444 2445918.62825822 394997.716412085 Car(4:0-OH) 1018672.73499884 nan nan nan nan 3276226.60644721 3258685.91497487 1163603.40438918 1185965.12249697 811728.494095224 791159.275402478 4661827.07662341 1080507.51915099 1068280.04081661 387300.099110988 1425404.84270384 1169629.02616915 1634393.04531714 1575785.30079825 1067253.72096966 1636246.42822274 915828.743761055 1085047.08236798 4705595.36852844 1064244.01982167 989032.278423942 443455.764713469 997234.721801329 1023082.34815466 1118564.26254887 1536309.64808653 1499189.93892111 703202.31257788 1364417.42199748 4766950.12526731 1037173.34284591 1052836.66133327 2140780.02575251 764257.296676712 927742.488109104 1737897.34627865 744593.469781683 1458184.12199562 653830.259672822 1073262.53976378 1089075.23917449 4840438.9797852 1035008.58628954 472501.606178116 2097625.69900952 1018159.03332594 724563.114923332 1180924.48658001 1302443.62069524 1205266.06267219 1198000.3146632 1558548.56192757 4764781.4981315 1029345.91374629 987871.265594066 1609660.19774839 1014314.57798587 1001052.87477794 638763.945488632 912741.822240949 1324504.64116359 1810192.41551558 759776.765824024 925863.170918327 4793522.80801528 1010865.35387681 848518.879967447 772548.177914993 606046.776974301 571545.208152741 882634.193984768 1011652.29135623 4710400.22311906 979293.337448676 nan nan nan nan 3808966.56589365 3761972.69485333 1253925.40494897 1293020.86234643 879087.250442606 888122.67858362 1004367.26552532 FA(16:1) 25239.645372987 17523.26247 15391.98209 14400.66613 19397.79039 43079.7084410809 37809.5402687781 26662.5849043335 26802.4198691738 31498.7285365696 29323.3265967295 10701.848033763 28206.4614611134 28360.4999277295 33696.1486910973 28190.4226214252 9856.81189920433 7608.24694419625 32172.0731346021 27385.2915254965 6816.41819516264 28385.6645544968 11235.391303836 10731.3123485317 29614.5578217693 35096.0766509956 26190.6786320534 34215.5937434836 25989.890419171 31432.0045388719 33695.8353604305 29751.5645049754 10941.5316514119 5968.12825841183 7273.77983565824 28699.8086611159 32454.3545665228 28863.0988154279 9072.23675150758 30336.3379956155 27730.6292769756 28927.0175055174 9595.57031232617 28593.8161521231 6138.02029571852 26981.5484760967 9909.56827428792 29432.2987727397 31696.9798577281 23855.7687823548 10043.0620839066 27981.8422843273 30151.3921767846 29311.6691640176 29375.7166264418 25839.588161441 14485.7737911328 11941.3563767127 29265.7885855514 28533.2521394401 25595.5857896317 10539.6039007586 31104.247701068 31403.8885743743 16868.2141178382 13545.6070935787 33617.7299026843 17717.0122264831 19455.2364314338 10293.8417452943 31457.6904553462 21728.3816991227 25593.8520987153 7053.90081871023 29065.084768767 21959.6307649192 32206.3325958081 6781.80281037241 32385.2026270645 14744.85688 17090.68464 14729.88574 18528.98292 17146.6119144845 14295.7657664227 19998.3523725844 26230.1797934944 32683.6834720294 33634.836478855 35193.7369079265 sn-glycero-3-phosphocholine 122040.987257215 nan nan nan nan 327791.892370898 264047.948925653 75329.3471425743 62585.5080574455 83871.8086355884 64120.4194225388 72198.0097861248 125550.504283723 120860.368497517 104041.059652316 185984.144828186 174233.092521697 165991.283642589 215463.082715738 105656.729393 115807.913416735 133321.183836387 168466.255870644 52364.9018167175 125643.749526045 164692.457746684 114593.82093447 76274.0352412442 135983.015353038 138356.67318873 151442.559613503 118483.595551464 205573.987608181 165916.901986298 62921.7303285 117370.945788388 134974.466819455 91243.0382205362 182119.03286724 99307.6177255524 114229.94187007 114509.53800778 151145.747303222 129086.901727074 190363.635155643 141948.084352334 65348.6878795293 111398.154555383 104371.949468066 131446.715704085 134599.634074321 163404.633693226 151307.676008746 168987.386095511 153279.568374065 129147.204675653 229869.260313564 64089.8333975244 127726.410375098 128255.710577393 90756.0077727692 162407.643850949 127598.00369054 99446.1437487275 101654.459416697 106634.424347199 130352.531504027 110104.02599071 157200.978455164 69999.5105969225 126764.096131382 221289.811669892 155604.66535175 155098.863826005 149292.914885324 174632.862180197 139771.006230769 62933.3819588952 121762.387706261 nan nan nan nan 201973.731787284 223305.948933518 42790.4943673178 85495.3195986582 84510.6183544788 76905.1437514785 113026.498934031 Car(6:0) 489073.820278719 nan nan nan nan 9631058.10359169 9845477.88669397 718408.929853572 714825.173142125 597711.679542555 610989.750659459 1200222.51678408 492439.788257469 487639.325983647 204994.200534112 273716.412144606 184837.795305469 244162.886686779 330600.460594129 217930.494141768 308338.540134304 417242.681831583 295334.259695744 1177695.73688596 487028.795159622 265156.191799899 162372.341846356 116915.705830008 326805.487912597 328158.753241495 301927.665493301 580291.404874752 178545.104988107 352077.56673429 1166423.52589435 484588.871289955 489126.03489117 225653.647052053 214629.710381169 411479.608449007 581635.734866505 128838.578203248 198305.210130257 324248.873846306 433639.37055265 592405.673171126 1161440.42797009 479792.035338839 228969.563610588 461168.394482697 195309.220900183 187830.232278336 201305.384070206 354194.541475303 318342.34382732 1004543.52139224 368991.060446731 1189225.415097 499438.740149049 479994.417124588 245628.958341795 203707.09852189 236845.401676045 355267.274202379 232707.626501364 152808.192445932 260264.255546145 617155.344719375 172045.120985461 1173706.78048595 496084.31344769 172940.865069346 274419.606078295 244998.654888542 232456.325598757 377719.550536893 480223.189866696 1161387.54062757 477151.654760133 nan nan nan nan 9485476.09539593 9627812.92113536 684702.653776086 686053.509476459 585077.252739626 587367.247648378 487499.423300904 gamma-glutamylisoleucine 39365.9304260068 nan nan nan nan 82144.1035528532 73331.535751558 48991.3907633527 42510.5844268234 41568.2834383196 37149.0283505907 30102.1536643857 41188.3945101367 36186.2142234974 33939.3784777179 34515.323443674 39943.5754712202 34773.1039408876 41768.1928124946 31235.3241311258 34648.0361210416 32789.9074520446 38462.6648899566 27902.5586426966 39478.3125226601 41216.5624541075 29048.3954590034 30442.6202764949 37417.8278073188 38245.0554101509 40115.1202519315 29682.2603541228 33317.5053218237 41007.0368158058 28159.6337678581 42133.6042359352 41160.3817496622 37454.0573166296 36651.7478703267 31872.0475965165 42972.8971823515 32205.4742072571 41393.1994322084 32252.3673159971 41665.7461240853 30545.6238909006 24960.8931776582 37627.6419051087 33144.1574370421 47374.6173773851 36061.2695140298 44486.9282556909 33270.4965085961 39677.3458262989 35280.6925487141 34095.633650937 42623.6935903901 19017.432584037 40015.4868934263 39103.8700118208 33015.1058773265 34325.9007130292 45379.2324027204 31722.8888722257 31890.5354557184 32080.6162703502 36234.2168340057 35477.4329257622 36447.6414226104 27518.9089791489 39047.8034058894 37221.0142680209 43776.7750459352 48157.1348741818 34456.0451575895 36910.1988796896 39854.0626605974 29585.8255575369 40201.5266993994 nan nan nan nan 57022.2105212616 58298.90915006 32196.6643513122 39888.2321751783 37352.5522773294 32909.5345178791 43256.8757519371 gamma-glutamylleucine 36688.6311323442 nan nan nan nan 83448.9186242609 72461.0844935685 49212.1215711498 43709.6157379894 40394.6268131696 38195.5644896266 30194.8242590137 40836.4263121782 36032.8885138347 32814.3493878006 32542.7144343518 41021.1904597663 33000.8974787411 44081.5986181946 32485.9401476894 35854.0925775332 31900.2821701551 38158.7579621744 28638.7761264772 39297.6341197885 40807.6268837552 29344.4951984196 31337.5585765197 34781.1227689102 38478.9763234842 39964.0969376356 27187.1695312158 33309.4314362888 42007.4752954564 29698.2298121224 41876.0871669162 40950.7883656264 36215.8327908439 37124.1917418095 30889.8565039374 42972.8971823515 31991.2943578873 41731.6658620298 32252.3673159971 42599.8723370821 30339.6541011933 25006.1187975285 37567.5272274943 33840.1203844794 48231.7831609948 36490.9996211569 44556.9458628678 32914.3210935267 40177.6429721948 35577.5815284083 34130.7937652567 43234.8180433569 21745.3748532464 37055.2416876985 38120.7471689066 34388.0903927452 34166.4362107106 45548.6532582826 32033.602051827 32262.2877603022 31933.0048489261 36211.1909418182 35593.6482920572 36455.1955061023 28279.3509112318 38880.9146686431 36785.6276087898 43387.4547592609 48883.4180289141 34790.1048398158 36366.6782721593 38414.6024059926 30921.0884539075 39864.3102808568 nan nan nan nan 59343.6104876407 58271.0254113077 32859.3448259045 37970.8976693251 37938.9984554874 34253.0962873524 43084.0185611723 Car(5:0-OH) 1289038.96601418 nan nan nan nan 2136193.59975714 2117382.56176561 1733096.73760722 1719496.77726812 3112665.92658241 3112058.78714763 828608.544117853 1314418.6752644 1336234.64075692 1472779.5757121 1413385.74969456 1679773.31844661 1282075.2290987 988663.624117071 1193806.21198038 1010992.91454045 993537.949940074 1048210.20162854 826078.027366425 1329697.28334034 953828.318103753 1254848.69271748 1291274.03205978 1408224.16366218 1312385.25666258 1108598.2179363 1506337.09107374 941824.4419977 1144977.32306406 825649.760552824 1288511.67685468 1290899.17937202 1326588.05914521 988136.338945805 1396249.76563937 1319920.21098636 940331.460364198 909095.392556182 1718205.09731025 950479.66758753 1284337.62890155 831538.509721301 1285827.7014879 1473289.42414548 1458826.00251461 1277799.03666556 1321637.63116615 1305820.31225253 1182942.77075218 1377976.19621915 1418478.1529863 1116092.68424488 824647.524925311 1309777.31036522 1280627.94472861 1329613.01869358 1415992.37453492 1092038.04176007 1121668.84808264 1479883.64705163 1105997.16581973 1517682.30832871 1386322.4105131 795380.841830761 848225.251012414 1314336.41107521 1489996.56781683 1104078.0404283 1071899.17678625 1616801.71832667 1045301.95169959 1287924.55074271 816968.464524403 1276911.41327904 nan nan nan nan 2061594.32020649 2063704.60149336 1696137.2099787 1769923.73565704 3161200.75299902 3106024.59390134 1360194.79894857 Pro-Phe 8388.74327958043 nan nan nan nan 7610.20895553221 9872.12085298515 10132.8237900397 9180.52495914116 9667.95747431241 5599.01021873646 3155.41896890055 8268.1741309862 8688.65644708928 6034.0956749654 5355.14004816154 8902.36176463338 11764.494197264 4735.95627444303 5638.69756172135 6807.72367651416 5891.83170348152 5269.45394350815 2697.91342224843 9378.15791407135 4868.57673599093 6195.43906764543 6672.58495762945 6681.4179537175 5689.8563739781 6950.05463349767 7712.52012849139 6725.22111401814 5845.72460204763 4079.62125538538 8913.22973819635 7088.36539325376 6722.89448996342 6159.10985168564 4392.29259806153 5807.82507642451 7919.59374722626 4795.63630213237 9349.73405753154 3981.18791283849 7989.74056905475 4053.08040148779 9695.2552704203 6637.36495384994 7054.48757864791 8492.55658289949 7626.78657902598 6275.69482640536 6223.14184267462 5899.66011476264 5758.05466960558 5906.53364978751 2965.10664093302 7270.45861873114 8561.21326760956 7072.25902078707 7097.26166651387 6106.50909611718 10044.5428897332 7505.58114099977 5817.64297917949 9162.08866383287 4980.63978302461 6753.24574799063 4300.58457585842 8005.51410634712 10030.3047251871 7404.15194496786 11548.4363333969 5724.43599743884 5434.95409055358 6311.61521247004 2343.04471548859 7216.89321949768 nan nan nan nan 11650.8192403939 6355.8853937594 9072.76992824167 5246.77404989076 5053.06853380535 6216.03071898516 8990.70974176403 deoxyguanosine 1033878.30540726 11533.79078 11454.18068 10658.49833 11904.64019 3942551.45720391 3060993.60277566 2492089.14345124 2285182.82683903 2685676.5773032 2573579.71701292 1076079.31407574 1070820.14917729 1070672.29846554 811556.800212216 669232.051821915 1206272.33068756 1492075.03751065 1333056.57835887 1475558.87972162 1324821.51103231 1468544.60406627 940615.610491181 1084247.1076619 1036027.85899527 643873.389213586 1047573.57974104 612146.93624519 1361617.77063836 620133.173940336 781549.550449856 1225281.83695857 1084916.44183705 1050778.06082087 1093632.32728256 1038405.77855346 1058611.39153271 1176048.68638423 1073367.67916572 592943.774735763 1241061.63755183 1016290.95886596 1073068.6214876 1555808.64662677 1070905.3394494 465071.635467904 1153960.51141301 1033766.84849008 481440.862640496 741403.548504755 961744.689592924 882556.625231805 1409229.18336687 922621.064975703 434630.945497771 727570.413188083 663859.700534967 1113648.18021354 1035920.23364176 1035394.37531116 829455.489111864 659274.276496998 413546.286773811 672090.01940397 1873922.50355323 1069103.23387532 1193520.32904928 934922.263648829 893752.425118596 1184260.77124377 1084900.46249325 423015.799968388 805097.9918624 611367.515951661 1621323.07639046 593029.555561616 1071599.76169852 1174069.72329792 1038412.24143718 10204.36448 11755.26301 11285.96867 12360.8785 2345405.03830935 2310508.36767402 1728131.3408916 2005398.53662655 2409220.95402516 2368308.59116834 1137129.69699336 inosine 384542.731701076 nan nan nan nan 828690.92767203 850140.271104669 753875.934352085 745754.107447743 894365.877579889 907127.735074985 542522.551616599 368060.712650903 370079.366817033 222354.45785238 314076.980400386 419930.011737436 413190.826418932 379948.039905487 419540.155945123 458164.182968249 376344.730332293 667336.94469566 541000.131583861 365520.601416141 273236.506509016 501265.602435699 305978.874018925 403255.632475466 257272.096053539 261779.291588805 480016.150259823 325767.870696859 344442.136270549 548631.232255551 363322.691364567 367880.187334814 345307.66265391 306159.069238463 293768.950696859 313147.521212365 340630.544807332 355731.825102641 395445.008081772 582815.097786346 175223.078126979 567152.531173369 363698.72891652 157359.96663207 219099.121539731 284197.888396152 224374.560279629 467900.323543246 289871.027021937 262427.363462535 221972.638132587 200456.525793837 565538.076394086 377812.093173165 368019.585267013 308202.311019104 225734.860208075 249326.465979449 303240.507228151 506601.427767639 356520.569869804 313751.212543287 353853.048784587 295191.298849171 572301.36267652 372192.653766296 179506.89466787 301666.564220776 245373.055663908 427179.649510476 207351.207069537 376129.65348252 562624.318045677 368182.693937979 nan nan nan nan 915209.70566788 918138.859331387 790734.352616278 799157.476839719 949748.889807393 934728.464951916 367373.277935469 sphinganine (C16) 8047070.23958436 1956432.373 2006020.007 4255341.965 4167279.926 7725267.94682044 7823960.54065245 7575649.86194801 8273985.59906674 6315619.96208752 6483939.53984718 12371065.5160855 7911526.63412426 7880444.27092848 9097309.96439317 7969267.96072531 7709172.22671753 9016226.97300909 8071410.6174763 11250864.2424139 8436057.51200909 10666859.8178152 8649807.13710282 12331910.3692976 7907886.40603246 9882950.36763998 9459404.51191778 8210659.85160744 10962982.9555746 5657746.74806585 11944147.4748166 9763918.06062605 20390531.490492 11028106.208657 12381578.9053619 7929586.13870433 7966497.19664443 10350065.1760597 9290369.15776716 8620708.2290341 7691636.90235235 9916423.66803476 9381818.81163338 8311398.95591233 8533636.40872609 8464125.43117551 12442885.9428566 7943493.66527257 9176525.35410009 8811609.50756835 8327423.42504615 10288820.1661874 10656247.9659997 8352138.30124556 9238933.2299191 9481056.54732473 9568830.88736818 12319758.079484 7903738.89367246 7957808.97186612 9663838.27696832 8561326.6014822 9688797.35748997 5866947.45877018 8890705.46346243 8617217.6941285 7654125.36422972 10947140.3652659 7423720.01772438 12231821.3063154 7866779.19336979 8170081.28367937 8923192.3306351 10098662.1236424 7892722.01588832 9169851.66010672 8012743.60929112 12302600.4567333 7849227.76790872 1071767.509 1580448.828 1209065.073 1446590.31 9234909.95312371 9582256.42061319 7997139.64632387 8992923.93526967 6566836.04062599 6479904.1535479 7597167.00177913 monoethylhexyl phthalate 1051195.70657798 2062225.573 2231389.972 1621598.204 1599408.159 526861.310291065 648102.365888266 808701.796810139 892550.784611767 1028686.23255934 1037627.10130015 1292994.78273752 1037811.11182183 939030.70867816 955627.087198197 1259036.13494207 1079969.53433855 936563.400015995 1152572.03095983 890062.585507395 1106620.03531746 1108691.06584139 971198.874846456 1291866.05647324 1005272.36296309 917624.520041688 903046.776733777 1053796.43158339 827132.027118629 1217571.00288928 1340000.91493208 999671.401207376 940180.121123202 1054912.90458042 1252475.21706051 986842.52423495 965166.112576449 911223.538551605 1233254.94290767 1021934.38471157 1023774.53862948 1316865.52297156 1114018.4808011 1234554.29663203 1019720.01691198 1107821.09524315 1266622.01047698 998584.32358004 929080.17009255 1013256.54749492 1010522.12308509 783415.844258058 981788.023610845 1200947.85839289 841089.917761184 1029177.15549397 755061.54385258 1343293.89820849 1008915.51910005 972664.137540637 1946167.84383315 847126.845917536 956880.004839456 1404477.39279752 917712.032838953 1191500.95587984 834318.414028559 1120149.40072827 993944.545831142 1319038.78713187 974703.673385787 1164124.91789043 1662307.39567617 1052902.20244934 921427.10489958 1104675.25918536 976844.750415235 1273307.98904925 1029351.54159285 660582.6301 897593.0874 1328506.82 1469585.782 735414.578184933 755938.511682214 1234130.15420866 933920.195968888 975186.582795519 1009862.30166172 1006824.99871732 FA(18:2) 81361.5176421841 63475.29706 63003.54922 56885.29993 61482.7365 102469.742268674 97536.8945864539 81125.3615073541 77909.4980845814 85981.2466871797 93296.7053314976 27139.7174505047 85024.5145178033 89721.7668287513 85699.8979246885 94587.3235389201 35022.2448294432 20747.0476668105 109945.635257271 76544.8884395916 18761.4600406029 97018.5085529435 52449.3938690937 24953.0297724113 89027.8097914462 99978.967992659 122356.766749517 95214.3165853267 90042.7762197738 98275.993020012 105754.669757684 87022.6517095165 23697.3757694882 14084.049640507 25192.2778380201 86168.0606096176 82508.2503933456 83491.149710911 24536.4358209065 82632.2667880052 90485.3606705309 112876.515853459 58679.6903951733 73675.2668431389 13960.9589638309 91018.0136665005 22253.9238592368 85355.910462083 87398.4257505725 64410.1592964354 24727.4238799825 85111.6722098071 74822.515847047 144877.855951202 78367.4967225442 101685.683004811 34036.4604892084 23210.8643900421 84609.9647242662 88799.3571383345 96987.9357932586 90846.6928220686 108452.387204225 97447.6657151413 85895.3177171434 35881.4576390091 109524.430545102 54491.5057914174 69347.3148187208 21779.7764911234 90294.859429126 59221.6360252924 82205.5513840341 20809.1306730557 84053.0002063916 61893.7354301959 88515.866625175 21808.7484641295 87832.4134699137 50880.44094 46515.51343 51059.04354 48311.97436 35924.1430440799 31572.702050752 58470.3881665814 63734.1683375867 78795.5394605481 82243.2263517758 92247.8714044178 oleamide 230055.022071222 15915.17588 9699.70696 14838.81235 13625.91765 183847.668191276 177973.388277052 223489.599454482 240284.453928921 189040.922488368 199072.180126454 47099.6921469244 216011.259041084 221914.012846569 103835.299490967 347218.172946981 204110.039173956 46882.5193413371 368959.578039679 176814.504053234 29715.0385252004 171355.433732495 46504.5091336151 37221.241772419 214204.429513675 483163.876731274 222919.8232957 191636.894275317 196141.29908899 242468.358103017 1006516.42879921 176067.043492753 39466.1519932403 37454.96783242 35765.1845896374 217547.763956553 216608.335572957 122538.841807408 34139.4121820585 112013.567193136 178529.228257397 622465.918223666 130534.446449938 220015.558227386 47684.7946038761 396561.660773043 32035.0791200096 206733.35041041 142422.587268295 141876.078245339 61903.4887063411 377709.243216105 245322.833132296 245079.302081037 111860.500397404 100647.433468728 38973.2950213277 36351.9827825659 212772.649180764 224084.582685317 758644.537209685 337714.417278701 168543.010122994 1272204.41323684 112242.234937017 158411.754313385 175120.964392502 117698.467263292 104204.024751062 32791.6841438631 204589.968983434 242346.835200184 240679.773510441 72686.18311507 197228.057032525 340566.037654827 207720.848852005 32884.0737687796 204956.176788304 11083.80417 10387.49462 8362.612639 13218.05399 67329.5493913542 65422.8312715245 158891.231769278 152348.448733009 156299.616829508 151671.579465722 227300.767605412 FA(18:1) 38146.4525537077 16846.94819 11903.17934 14750.78334 16097.99066 30395.7313731209 28772.5029801365 31145.4273795892 32749.1689402955 26080.0773525595 27836.0895737037 6202.05569567983 40114.9906554229 40022.1645415667 42869.0458100863 24837.3259594414 18465.0777209749 21266.1566104139 30113.2450649681 25291.1504638734 4642.27621394981 25167.763468098 12752.6915095266 5385.53894147355 39475.4061076353 31616.0791434083 29260.9335501502 62697.3431820406 42037.3633408277 43887.5298827371 33882.2491202911 22488.9941925478 6286.44371219658 5405.1737750868 5738.66811562052 40788.5820548771 38593.7000112755 44556.2916695579 5267.64031228329 23162.9226979344 30773.7431007617 24972.544971027 14458.2477021143 62857.242116891 7006.11039591671 21957.2453028382 6850.12619934648 41504.0156729851 92197.4081914691 37203.161666792 16578.2099819384 33165.4547434611 24715.9201602891 35758.8793003531 28069.4932332244 22321.1846102696 8652.07454096386 5341.9595870785 45805.5140313975 49894.0604305731 33244.3326744455 30320.5575909479 36951.3416512432 42083.0786927847 79959.4741808296 25010.1711660258 43036.8153057528 14614.1428519744 15141.6755593388 4559.14195806478 42624.5184407922 59994.4574340098 40554.6253503215 12154.8774419086 66004.0902540076 14893.8373506033 42541.037477114 4102.98945434518 44933.9626262404 10490.60643 14374.1601 16131.14665 10301.22043 13560.209643295 11778.1928769977 24988.4603640026 25748.0117196289 23693.7351730659 28066.4868739319 46963.5260693204 guanosine 18501.2759627647 nan nan nan nan 25849.0839765437 29743.9591212684 25674.9786095601 27077.3916104265 21294.5454828825 16791.4307789234 17294.4766005882 18496.6180973962 19898.0871385008 18256.3568719174 24238.7497501329 25084.4819204272 27797.7401447833 20326.3847337499 16940.96371653 19131.9926635434 15728.7602759829 19531.4221701944 19324.5909998725 22005.7146436235 22801.5650397908 20852.3719647737 17473.6935125246 21720.3960173668 18204.6057171222 19381.8926583567 16670.1978072158 19510.7815445128 28322.3056599064 16116.1327542363 20601.8097631281 16982.4809170525 25299.5854783419 15792.4191907356 16600.137504372 20741.6815982488 17559.5716499221 24699.4133676989 25124.8989481377 18627.6765571469 23505.5237660779 18616.9349908234 19615.4242569964 24357.5722633493 13807.8068764773 29903.5216151044 20363.6757571809 20595.0601737454 20422.9050815938 18698.357307524 18184.9502284487 20459.3789009796 15591.1101102756 19739.6600660449 17424.2740127253 21590.323676844 17971.9604783167 15589.7917187066 19504.3908633504 20166.2154080214 14671.1617722051 20565.9069763542 19217.0631889617 21841.2112328783 17512.7930746588 20321.174338259 23282.1095762368 16369.6246654859 13267.3997840899 20119.4957508542 13562.5048510185 19790.0071841014 15576.8528130875 18335.4914785726 nan nan nan nan 28376.7711880765 31241.8125495499 23742.295572185 26421.5413614582 23453.7778085122 23448.4808908601 22519.4330942912 Car(8:1) 33247.9421979696 nan nan nan nan 396616.672641232 409242.272186534 43726.3001371582 44437.0536290669 32737.0608913138 34962.9161793061 33853.7024269109 34944.4396761383 35223.3345394279 17599.3775682233 13762.793078388 28956.748699262 28888.2351173715 36366.3927777809 12497.2329610861 48050.0123051514 18546.6251332126 48139.7388601039 34332.3948475339 37361.7589844072 29053.9149790828 29972.0382035798 20830.918865714 23505.5114476737 24693.2364310785 38715.4885336255 22446.54235453 69592.068104169 29058.2744075513 36041.8868470058 34785.8558883699 37348.2551834013 24572.3202815992 27780.3950675237 15784.902367866 23522.2106087583 20463.2451328651 39159.2810529169 20652.9384902431 33133.3400131061 21140.2509328148 35898.6401372551 32327.7080146245 19387.3805363075 35337.2964884792 27726.8161182616 47135.5975723901 15038.0556263199 40570.8954584609 11222.6702311527 34806.005788604 39240.1394647186 32769.9865017049 34159.6318262283 34249.2470939581 15983.1660605113 35286.8579520974 23282.7800731704 40974.9504788598 15137.228329996 18549.4102222071 17333.380594654 37923.4927758013 60665.5306654466 32450.5989866408 34527.4888597404 25868.6037201091 23116.6656188608 22337.9276471186 17624.732993561 30216.4405013264 30567.1717544516 36006.1068440626 35948.9169378353 nan nan nan nan 383934.428903204 370718.397428067 40645.6425192192 43900.5203730898 38219.3569261493 35400.0661824875 33841.0176446559 Car(8:0) 315091.843622694 nan nan nan nan 11725045.4643915 9409836.79502198 706430.856566367 678269.765880371 337554.397918017 321284.675253108 1060206.93381257 307850.796176149 312194.928940625 124956.194570741 136572.397590955 108635.061168745 152000.82431497 143075.077378901 90686.6011658814 175257.551985131 152001.837295987 170666.384565907 1041771.40339366 315182.947863027 104876.617150867 95068.4532796816 58529.0730311358 114856.060723146 93026.3309544411 108240.04226985 217798.589920115 116247.058880955 252303.444538347 1056608.88450607 314887.605153493 311623.34330134 78137.6524451431 121110.137173319 227213.583078449 449313.38951589 52858.587595253 95846.4297767925 182985.842251714 401505.54970328 393158.493822418 1076822.47072876 312414.577773104 149742.153288409 377410.95086339 111084.250866156 78549.516459019 111958.767433155 121007.210566779 110653.026781071 778268.260546847 208425.116573861 1059148.36674267 313991.666497177 321473.483016288 102289.546113893 78756.7006321145 89960.5558300537 116096.587585336 117963.917901412 109931.841398387 124461.285307432 361992.342074125 102437.92126366 1104340.36178462 315488.424080948 88083.2208836399 96255.0633586629 205211.833766312 96847.9528363401 167602.725963642 324950.171439292 1073813.1642163 318297.651439565 nan nan nan nan 7435520.76639972 7324202.54226968 531008.522446228 628655.61400378 342090.768029528 353337.044650601 319224.464257244 Glu-Phe 7804.09983749146 nan nan nan nan 23135.8526303315 20231.8739572849 11625.5228938162 7244.00090474624 11253.194423214 10610.7720894511 4205.22566873248 6664.74330871879 7489.31750433091 6792.01714480262 7260.42707474413 6579.00934787312 4691.92276593864 6238.30472400055 6446.00433505469 7104.82353020564 5400.37227348735 5661.1064179125 3892.24984294917 7487.07075296416 7873.88117782728 5608.49547768547 5628.57067290262 8416.89042290649 6607.06905466949 7607.15196954354 5247.12229669451 8839.96300867575 6114.82773278426 3499.21371200562 8521.72267555549 7718.17967748426 6636.79929405974 9865.48336335553 5811.23716488851 7750.31482021081 6224.36176174984 5184.15456192116 5341.18209185485 9636.06075357359 4821.29772773056 3806.44689276621 7145.35485598134 5622.97350685953 9208.45856586191 6591.90873883203 6673.79072856013 8189.94574975901 5341.75390684806 5338.18393263617 5332.35344722202 6287.86810477337 4778.19331095645 6863.84310534531 7298.35835177532 4351.22411468958 6241.44948391467 8194.43942198136 5797.64290574391 4513.87792336909 6673.01384847912 6790.68431717124 4623.98080292552 5868.82111277553 3732.35078435046 6706.97885591986 6547.99675033179 7152.21621743313 6338.06932413454 6129.49797344647 4624.18459445593 7507.33748888712 5368.70243493263 9110.03990785523 nan nan nan nan 20327.4728393092 15892.668336786 4986.64947722265 10033.5118998334 11860.8265736581 9957.53674303282 7370.84995197125 5'-methylthioadenosine 496134.239443258 nan nan nan nan 611997.969896147 491110.547300863 434924.526156097 421959.25395393 339706.56054951 344077.334455879 298489.13567725 493197.186207719 485544.266445087 514341.129628218 253670.024005513 598910.284730416 570936.937624805 316952.174718637 251069.907164809 371255.881578718 245024.096818546 382244.134631267 300800.985363021 491668.734779367 284919.199157109 305202.243987943 466230.21756207 376823.065787973 467648.801439421 344146.707764342 243690.30443328 392176.858399539 313474.1543511 305238.751579789 497828.921542261 501000.600559124 478406.754060135 332010.740859163 269808.034673812 431999.222825389 278740.350404966 408123.135552673 461682.508918873 290446.922406012 283053.986904617 321864.658311669 511137.320597217 696655.685244614 591917.251387396 619413.893670096 465813.411681494 320768.146413664 331316.13209847 276322.672293731 279610.996643588 350036.750348073 310152.849528107 513516.473011383 513747.887057332 268744.062664639 334247.422179058 540138.270096138 361503.625193948 385526.472713964 550297.552876288 532739.605771812 304850.899704926 443113.099654706 335383.461785357 537506.936732589 731435.88721842 538223.282948231 582853.928903477 611235.183985289 390863.596655175 536085.103095606 327870.82905881 529720.001790524 nan nan nan nan 478361.497183266 474232.835830937 388176.946372448 438165.1433366 367859.113912176 362848.064632525 538408.117926586 sphingosine (C18) 399116.179549208 nan nan nan nan 283887.26846716 266482.001733495 213602.179761649 211622.160785621 157725.597022911 160985.804654434 432639.292665269 382041.767066849 378421.369023068 265178.497063376 369887.0859887 474166.360818262 386353.996786196 366493.443303992 309165.932244026 295868.360560871 294321.909368514 370531.120217537 436549.385578962 376637.818209828 339798.187192406 319865.662624828 330059.763489815 324959.956284925 276408.774972037 357839.054152643 288745.946141278 343861.459260859 328030.480872928 436675.474441828 367827.927137196 375363.145174494 357479.48034978 272559.406127043 266286.724275753 315044.702945811 334109.924899963 320662.30718421 358840.649577057 376922.202541567 410245.968060456 429971.590722797 368118.932014681 360588.294206097 358879.642213095 428202.390163201 305587.676508449 324658.152109997 330630.974039087 253226.772503626 378336.319649072 323380.606758763 438344.1147098 379620.793851439 389519.11974658 426796.84617421 332379.883071882 411957.929605127 348271.357916002 334433.153934651 303137.683923859 394938.610629011 336703.912483355 353454.842056944 451075.426864742 369393.866926099 443043.088219729 331482.48786819 332790.057168491 334274.572352444 348224.910023622 376776.56865668 444460.589862882 397677.960822109 nan nan nan nan 226310.196931234 238768.258418182 219251.71579027 220389.881124669 153030.152703467 155411.570822353 341882.09905244 sphinganine (C18) 73406.2587717902 nan nan nan nan 33878.2062862873 46402.4537753291 33588.602276452 36144.7495876245 56786.1812259093 61237.9400971425 197780.795237823 74514.9772370633 70374.4069008589 43264.2992952805 66386.4268946117 102367.296887328 85218.3882884691 66426.539081441 41743.9657514721 60487.2619381857 52483.3349359373 64299.4169207265 188407.228710371 73882.1881010027 47910.8721478077 54574.0569047779 49338.3275545621 49335.0300741187 50807.4325399937 79005.1241947614 49273.0861183076 68700.687856974 72274.6197982956 184972.283092896 67527.2845914233 75525.9835820905 55997.7800559855 73123.3080458158 43392.4127367195 47380.8110213203 55352.2612974334 70332.1570520498 53519.3292215196 65890.529569997 62597.911998837 190467.636080555 67680.0116083341 48944.149407708 56580.5711453031 94026.9133560521 48707.31115815 40512.628896369 64814.9360092707 41788.316722542 55531.0046293546 47728.6957938037 196391.721065222 70456.1098635025 71454.6634875178 122735.575304481 62738.4933976932 87709.9272483683 57442.0722793216 59299.183107752 62410.1933077696 75389.3515058474 59537.9700070549 60724.4300915059 194429.369502811 70229.4171468979 72222.3151066159 47838.7059184832 57645.8489483139 46808.0313610371 55768.2691860181 68881.0701113065 195063.098766385 71980.8573483926 nan nan nan nan 46606.0494589457 46471.4146456849 62795.9224338959 32926.9723847506 42553.5326194987 47258.380870717 72974.0861657564 MG(14:0) 178093.352078693 49511.54853 52080.44229 51584.35787 47762.21449 76263.902866777 75416.3400168922 73239.1838781785 69786.4458736683 101613.04642777 101022.790311441 13764.5953776345 180669.256963613 188843.974176873 148580.60910182 117696.270203958 46771.5382275001 29111.0151005659 346070.548221207 154548.21575606 26830.2846911715 224672.072920295 141815.286775475 9581.26578671512 183682.611737356 209285.295950739 180039.850748742 288156.623173469 172758.419332231 163831.693991405 173674.333007745 195085.355038262 44360.1908497611 18725.6660512274 14146.4133497068 166846.379067528 147717.419895468 124231.956639034 31420.8323970599 158492.666479721 175502.030204194 187046.70253641 162259.792876884 148702.800393833 19731.9507518989 150866.275342742 13214.496800231 171847.926262139 157397.417075448 129663.913704457 38903.3095080438 162268.180614128 128550.095597255 159875.469505275 163742.276120403 143484.492271268 51632.3560206328 13508.2653894971 163578.790920982 184561.896901365 175894.309051708 186431.332603425 170166.727853216 219425.709291051 157631.372571743 57209.2993829628 193881.077059381 76776.7361078432 149358.1597913 10404.8769920201 159728.440713218 210261.455186205 146879.733559071 27239.7667682354 164531.547510937 93629.5411543821 170939.968094977 11667.0054864889 131841.812967226 30948.10143 39685.6714 43141.36637 41826.37821 37113.8647390855 32451.527241697 47568.8038855993 62627.1881113146 97261.9467276891 102017.213364651 169758.008048433 Car(8:0-OH) 184065.005106162 nan nan nan nan 1327557.35843708 1338271.46892791 203549.577814051 197243.017441522 135503.418567957 138515.563876906 243482.641231833 173888.287439087 175806.182600993 100480.340309227 153871.906230904 191898.657677923 237247.378613536 156763.922571349 134557.867830256 167126.942484561 145011.175344761 113481.428396948 244821.478131983 180238.731756379 102322.267964821 121182.54474576 120755.53368157 138420.344001891 117279.283110076 167155.879785984 180681.939654327 160153.6890349 148807.803381792 231054.420238565 170934.382878694 164788.563918812 175924.8828855 102355.429815764 123949.076607178 181059.234534733 113589.428427436 114153.73769187 150542.052096873 145733.055876281 184853.74041284 227929.916249117 176128.208298167 195861.438667965 194109.813106869 254604.770185413 116784.726150329 106165.227672739 174921.422406146 137261.130932803 186897.503217412 180571.648728318 236273.613767893 164185.642917705 169148.750168812 137544.490193967 109975.647398212 105054.409693133 129587.784261066 201558.009990636 104524.514021197 208355.032379953 189261.085442766 143178.12464711 222841.931156287 170027.438479424 194191.852464457 109939.633084148 91715.2253065435 177169.860033471 130191.427990917 161795.187820215 239614.813075928 168440.599021868 nan nan nan nan 1219367.50247881 1149640.93310978 188561.423782273 181726.421606896 118649.895020023 118849.05826341 167715.318749291 N-acetylneuraminate 19464.7929611473 1340.918396 882.677176 1850.278888 1927.94227 41000.9112019964 28337.3297679886 22698.9003602442 19978.923065177 21553.9986678219 20941.9680642585 17495.2566386776 18790.4097010276 18345.6477902349 22063.0212732415 22144.4848662478 20337.5846782804 19747.7907474688 19692.985902107 20392.4585990804 17068.742167364 20529.3594205284 18606.9323774866 16819.4156318011 18672.1964354025 23047.05457192 21802.2215604215 18678.2819275415 23502.5057705304 17821.4108249227 15956.9506848287 20491.7356712403 25887.8397802765 20476.9392472939 15995.3778681977 17414.012100644 18453.0115158213 21430.4428547781 21570.3050555117 20353.7975526491 19238.0734649633 18156.175637133 19628.3035782234 21066.8706767264 25744.7235212845 18875.287835247 19178.6301818666 17485.1458208586 17228.557918211 22787.6465175712 18417.8263053255 21882.4332104007 27788.7751924807 20062.5302952319 15763.1777717333 19085.0689516414 21412.1410533902 16807.2002629433 18986.3259743675 18044.9301703677 12274.1261475555 25785.7686489972 16477.3585171765 18125.0878914619 20903.4599411287 19355.5669867814 21070.1416102637 21735.9496068996 21435.3622765521 18164.4541504589 17611.2029775255 22558.592233009 18638.0716878361 17781.8745326235 25233.2315812028 21080.9089980185 17994.8518877488 17697.8323242176 19709.543039814 2720.339179 2551.621521 1194.733956 1310.197865 22886.6806342726 22017.9346821195 12088.2484586648 19068.89681718 23143.9375996652 22755.7644958329 18507.2310997488 benzylbutylphthalate 1675393.67077604 848814.9439 832417.0478 1084965.393 1011346.932 512366.67105051 599775.174128343 836241.503184865 886475.451052517 775137.073757915 823559.06480001 3114230.10382846 1641827.56722282 1545543.45828668 1155115.58974207 1282296.82296521 1149429.10152067 1448857.83138807 1116367.0790544 1054234.76479618 1161743.75532181 1298158.93412742 1141623.10838194 3180287.33849873 1660216.98362489 1071793.36450809 1151340.8909903 1145809.04188844 972232.413254147 1206688.0320948 1073282.70021416 1129806.2276927 979146.135750214 1884360.24610206 3089816.74177737 1606693.56665911 1572216.81250113 1504804.22717505 1117197.419251 1114079.11313855 856181.365138601 2249677.04559986 1146528.40516682 1097534.31794331 1138058.79020204 1059982.16379629 3028363.72016616 1643039.45811883 1486038.63970918 1134218.5776265 1326906.04959859 1212209.81326359 1066981.82635423 1306468.93208568 1185513.73481715 999055.515682353 5550724.98536121 3234063.87405254 1634314.75481103 1571802.09530354 1554952.00949262 1215676.85960854 1387695.7614218 1352918.79773921 1136523.23055759 1108909.90188158 1296750.72312545 1234293.64399017 1179431.13129871 3220064.64330335 1620250.26033823 1156619.0616666 1189545.54085565 1239801.42184959 1039447.12003692 1130808.86784063 1571588.68826181 3101682.80405059 1639203.89121099 486486.9149 584477.2525 479774.8229 541104.3374 638869.850087868 667839.996761418 1108019.53088559 810066.086890355 689844.640758772 713867.516742401 1504689.85606755 Car(10:1) 124629.795595193 nan nan nan nan 4494885.29717509 3192449.36513533 185276.266585859 164923.71109947 87138.3913578021 89724.7059939653 183352.955129024 126641.648090942 129191.919761467 50167.9636084075 47425.5686967712 106898.400083231 96822.4486173563 134024.191768103 66179.7075434964 145980.831210484 111604.699487999 215708.014585734 181947.449910549 123458.041201624 117952.688251958 59554.5085710474 46445.9690929547 97018.2624641537 56884.3678236306 129628.325732148 128033.078943144 85691.0919882787 185621.369945184 180199.308754502 119561.67623096 127595.892148398 69190.5054382533 93372.8810640767 126585.304009165 115711.429981923 62688.0734709126 69369.897824761 59257.5785500759 480268.560791751 76923.4364327596 182197.857093851 127508.357395532 44242.4915184767 121349.232209128 60742.5066366767 61164.6526604325 79761.6568390059 161110.579306312 72411.8272426309 130513.356710081 187748.185659601 182354.599079533 127905.171684756 123480.70919028 38739.3734496945 60535.1720390973 90973.676744698 83255.002518146 46321.7694517043 78355.5849998901 55280.4902244665 77802.4028974003 79608.5920416601 182723.209002003 130296.170005341 73292.0900293408 96303.3695166692 112621.36144321 80126.5154861756 174480.353164824 134299.790243308 183679.787993536 120546.067210686 nan nan nan nan 2622778.64564826 2492075.96629529 97490.2169217078 175057.579489719 95898.4333103545 91169.981442184 128685.062872791 Car(10:0) 301898.893374655 5079.710666 5724.254557 5597.42655 6329.887122 8715838.66846358 27642.7727929841 571438.298461814 573210.630283776 448398.680064307 444159.556843668 997260.877402966 303424.92213611 299480.699472498 138360.56251053 159534.268661514 111287.44289452 112178.423864418 151719.101030783 110581.412969559 156528.628516405 181887.994040985 237894.042193066 996188.530026801 310444.529543242 101420.664546317 107439.819206794 66855.5966516021 144933.022604218 125984.813206818 101903.136099525 287753.42613309 76768.1638592498 196567.042314627 982333.325924742 313106.315712815 302892.621780006 94126.2342253664 82399.421811614 306892.246866381 542696.567871425 62662.8919644064 87437.5470179602 243527.024693786 427283.408074369 461170.696286239 994951.247035869 311035.825582274 208171.286634535 453562.251390989 73020.8008687703 65983.2117215563 122971.24235277 163548.898576912 153544.597459289 914878.312622268 152197.661315052 1002001.1929878 303010.225664599 306689.041133331 129713.860121901 85638.3467833475 95929.4083678588 147398.351829129 121126.318193533 95372.5650661337 157632.013511062 374168.544837826 90656.1383166262 955245.278450823 300710.359458658 75736.6711645653 117602.677327205 131583.040100988 113583.894060549 152216.651785051 303549.072284274 971432.500710379 311454.365774123 3850.462297 2521.393299 1741.168323 1213.878687 8335261.37403554 8402550.02194223 598862.724369936 535938.201917917 418794.825756247 412333.41846501 305941.02656153 Car(11:0) 9534.11986161005 nan nan nan nan 30697.3489907449 50296.8270688608 9026.31975670066 15393.2897765177 12304.6918233895 14664.0138911798 18072.7185895513 9560.71616481085 10189.1627363322 7650.49846041539 5661.71671194133 7630.70603069055 7622.22455905373 6596.09511858297 7145.28152623705 8901.03546069782 8028.16497147355 12191.8021984863 21068.3638078936 10175.5351295529 7569.50536912055 6936.78749187787 6421.51678257531 6688.87595214136 5647.7439826655 6725.79127342105 6878.28756903598 5869.99068704071 8935.23339434003 21145.1336578682 8960.87779303541 10399.6145562578 4482.33236930636 6181.45112568897 9905.99052645916 13655.4234149523 6704.9554888512 6571.46727302477 9288.66788023906 13858.7148963019 9027.62534717847 20278.7403901328 11464.2232186103 5456.85283785732 11456.9096971607 5852.84029614369 5457.9614664341 6782.02963224547 8208.69260085945 6993.44326580041 16730.6491600997 8427.16473444309 17627.5071678069 8249.54325663514 8429.76268966936 6736.5302169551 6169.18667432957 6478.89665622842 5220.41191146083 5793.93206600883 6723.3062912749 6104.24677852208 10288.9902453748 4872.49433225246 16554.1120798372 8719.42502434086 6408.41633698132 5636.58964610164 7757.41226814666 7507.25759878166 8232.53159092639 8298.00849387307 18709.3258279696 7640.09969545253 nan nan nan nan 83024.7760576982 83629.0371392968 18061.5614438834 14959.8144821861 13848.7007548137 14565.0331267509 9771.64583763216 MG(16:0) 1894453.9022615 106484.0971 128102.5706 115368.7404 117566.9279 599652.329687359 556579.971798582 542342.780107462 561438.823850619 492032.876009266 497103.545776626 80124.5052881694 1914412.18150244 1945349.67877959 1865580.90037043 1627040.21590583 227879.302914518 132939.03505207 4359542.46003564 1985661.05978226 156125.516227876 3189116.53361447 1098850.06140777 76739.5688622574 1941349.93706267 2564243.37815407 1533076.05342664 3458450.76954355 1635106.71458628 2505571.07697175 2224418.30906203 2243062.96661388 239215.142456318 129150.738937084 74903.9245544151 1827054.35833946 1889315.01781568 1235249.5355219 133020.790358562 2207592.52784988 2999929.46725782 2813734.85623144 1164259.64845094 1599678.09876753 153442.083997922 1586678.28679129 68874.1262424831 1856701.75841325 1397200.18970647 887429.928417837 196443.751507235 1716887.91373274 1216037.78369855 2517700.14630048 2121975.76467222 1949068.89605462 293376.355929644 70280.3308827795 1891427.02567922 1879263.25104543 2234453.77140937 1932024.18235886 2144607.02178938 2337954.14589731 1452660.2804688 263936.050776138 2181521.73448445 498357.067400028 985958.286088692 64857.0913395836 1749586.72676199 1715480.53782207 1050909.88577509 124534.981295238 2087883.93954419 637506.989595732 1819812.64195257 67933.7313352493 1728943.8265895 88776.94808 100291.078 105480.1604 106416.8762 95358.7195798765 82382.9942406075 269135.240963785 306796.732900511 386815.080653288 385349.193393241 1971426.65664609 Car(10:0-OH) 90538.0945348212 nan nan nan nan 2543854.22552217 2556767.65590945 122335.152701778 123782.430559092 101806.213521518 103137.028374324 216091.90149368 90822.4814671614 87686.2268914666 58319.3898400468 67872.5531201609 54384.734923072 52141.0355347852 65736.8195103011 59430.962422768 57701.2068129312 65659.8194396306 39856.6837140751 215290.871422505 92806.2628483258 39381.6265920143 42456.6971394565 32829.5061077163 53589.0644420297 48620.0736859051 66933.8876250776 86134.3962532491 50833.5712870296 46321.1406266001 200628.595629296 90556.3615515922 96413.1838310109 47328.5094305723 33911.664199658 67812.116360006 145661.529086029 27505.7829887883 40971.8058438631 73425.8549277063 63810.9943299693 141932.249426062 205417.924388522 95345.0507726472 96162.0534071401 101431.53725394 72535.9588564045 31984.3161363012 36588.4643365424 61061.636278862 67039.0293475724 165395.316302024 66967.9160110796 205147.289345574 90518.6677787753 88003.4171234828 60918.0710546402 39639.3682139721 34266.6269061688 49437.3177651525 69706.3304482445 36623.4769754178 82945.4810578194 99502.0391215923 42626.2102589106 205547.251342161 90598.2291345292 60107.5067181207 45300.0073770954 36115.7816575222 45676.3595322829 53549.5765957928 85677.6471352611 205319.132964848 88028.5127919251 nan nan nan nan 2465697.43674239 2419029.70310923 131073.909104402 120537.66453007 97803.8844244464 99648.4335884487 91814.3488398254 Car(12:1) 167951.063801021 nan nan nan nan 4463813.14163824 4748541.39894473 319067.930707328 334714.038901083 318294.670798817 319033.155319358 512285.239665036 175348.571309394 168106.943422938 88471.285150571 100140.308860344 81640.5087215211 50092.2264342277 76870.5451638469 63657.467215394 71064.351566727 87769.7940195842 97027.2758279508 507988.533369509 167365.347502293 44166.9374967283 59389.5568177133 34234.9058682344 82063.8704434752 49511.4686864087 59539.8674073979 139693.61600111 52915.4192916262 88831.0155324545 506343.57860727 168235.658287667 169071.227511937 48909.2935898166 48906.3177349115 161551.381323255 328601.665323952 32227.1492026198 32649.3272309242 109971.135150333 247703.009802058 256323.299352453 506208.526223564 168554.989334891 96416.2321146637 247015.595869786 28491.5400027389 34731.9351506939 73957.4718498857 85109.1569976794 75330.3240605193 492454.885163727 91615.5123327211 502027.742044135 173487.681465195 172176.080375406 46458.7241912116 47657.0823830301 44258.4410910377 57216.7404890126 60828.0843945144 48630.6995412783 75163.5038920714 188811.60964624 34417.8297695797 506754.39033295 173832.907308211 43280.5238913756 52013.6952760539 52109.0406858928 52275.9459760828 81890.6940366881 171298.597006904 510152.111904767 170231.452562624 nan nan nan nan 5983352.91188409 5963729.7572948 235492.14653858 386920.525798772 339252.536090345 337217.113425777 174321.829542365 Car(12:0) 500179.495588413 9489.785045 17802.96424 12617.65229 14743.54478 6794971.442291 7490369.50094251 894096.184193696 892879.121054712 505532.530989865 506619.879088535 1699298.70545604 437745.54690961 434188.319102144 153472.500545315 171106.427903639 200893.444545958 201382.071613115 245799.368260167 177269.930049847 333319.229906186 221580.879400243 479158.007269031 1727458.11057276 448193.545980552 157929.556572705 265976.303354991 197035.233845875 158363.821772405 264834.814527166 154266.959470097 349605.774048843 113798.205323552 355015.616403519 1619418.33021482 438189.725434956 458261.103293808 157260.265356642 157901.325815277 412258.164324748 662409.936109105 105102.600291737 211777.106015119 326361.690559505 586193.369021354 493724.170596992 1650472.20174205 479889.319238811 378456.406702256 830815.139892331 205881.421433047 97278.8035535724 131548.255090791 407586.992314044 276452.883649076 1067064.38870925 258267.536806095 1700798.33475909 473542.332397591 487424.682474353 237081.684959079 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427390.373354392 19396.78105 17312.50224 28348.04074 21360.39391 288820.38989021 256696.408792807 293778.235548296 285857.424753931 862207.61000236 841598.303338875 152824.880095074 458333.001385979 473523.272964579 315808.559003578 399742.308252208 132404.478101867 38773.7634191215 385331.199139936 234770.780726542 23191.1364241798 278788.00652643 93418.7778396463 143077.449599504 472588.29485701 246107.272986475 1103990.56994589 593889.524258219 415112.597149841 394942.551768527 398060.730996978 359122.088998652 41158.1307315557 16216.1219563586 131092.895145521 433046.054352943 481735.400697159 431492.856207047 26782.041815442 353279.428383201 300641.403848264 366773.56737254 156017.737219524 250473.24297671 17908.7281097802 618577.875399875 124170.498928361 436793.772724748 432817.071603738 307924.93641991 51805.1145041919 353961.750171571 216785.073067766 782050.140900573 314747.108482827 526645.990904534 45148.5027617448 131420.801855679 458385.399018182 462354.014778482 410408.592506193 377663.554108927 797830.366535701 409081.853040723 284612.693068994 119240.343722458 541255.339419481 124595.707599724 227432.082063571 120281.201498905 435820.727112713 171459.02818325 315805.47956223 27308.6089138381 318422.106670897 117673.675704092 446194.998900804 119788.214552135 414398.179442278 26916.61906 19142.66719 18745.81195 15166.90577 44667.3223257479 31975.4079920478 151161.163978909 166062.379215355 627103.006523186 669412.791875127 525048.983150371 cortisol 8182.25042160849 nan nan nan nan 13768.6584836925 14351.211359933 10278.7503903532 12152.7820869576 13016.1823671787 13759.7516130087 10242.5690900742 7874.34251300869 9386.27819276411 4574.81185414881 5771.1586934528 7014.74176975317 8312.74377900319 23350.1848890793 5022.33106299106 5261.08734270436 6780.63036129245 16620.5395679679 12610.5193358221 8478.54204848065 12236.6910396476 5190.48258097658 7678.95740413436 4690.089799837 4194.94806446494 18596.4346968439 7948.1646452669 11449.8743503463 27998.5107790851 11041.5144139624 7093.54980283153 8794.52822093593 5309.29090764033 14005.7668033466 4487.03740422871 4561.22071077699 18149.2910967222 21229.7200432895 8032.28068566592 11306.0775043549 6662.87705884878 10475.0541605629 8225.01604812336 13949.1207966797 9828.86490830829 9420.55576478798 5548.82266756598 9474.16750546207 8933.61237268652 3798.81322427127 4452.7115736699 14686.3030867601 10148.1017757476 8557.27483204428 7565.88683434514 5237.22862758973 4805.43285841906 15047.1286561454 4885.22065978047 6602.03146852472 11098.5013770903 4520.28293482189 5790.07255966031 14805.2407917501 10524.0039309079 8967.32513202987 44724.962607114 7754.63801487356 23336.159756706 5873.11555515639 10781.1124333948 9226.57929774497 9085.16119975612 7844.10043955185 nan nan nan nan 17585.4702981834 14025.8579963997 10339.8538788988 12185.7683284656 15738.6952611933 13646.5084640537 7254.48698421424 GMP 5577.71920839669 nan nan nan nan 15793.9885903707 14652.9428238285 14244.3304629994 14523.6164497831 11495.8386015658 9936.06547610721 11441.0524325295 6261.24259328225 6012.58622595317 8792.4807494054 6248.99428165489 9335.95021325691 8133.2920376691 7508.66760517466 7651.15933710243 5648.43462249589 6298.94888251594 7812.05117645711 14336.9954156385 7957.63722124056 7416.47755263467 9868.18894303044 5138.62462160798 7623.35834777423 5631.90515971987 6214.82393323787 9792.73332251269 8613.5962208577 9454.56816910902 14114.6029267366 9706.505971658 7456.4175763816 11853.5203364189 6335.11646213584 10532.1957140654 10630.4597742832 4761.73765332945 6468.37783986689 11295.1888929803 7986.25817123562 8220.05273273046 12285.2485716362 7012.811926035 11267.4165866174 6921.02338802087 7196.64092945775 3782.06615620327 8611.0838186613 5996.67036299136 7118.77396175311 8985.13319881407 4418.99087594167 13077.7615968566 6292.43542236201 5166.94258520191 6103.78951644165 6090.50059748902 8382.44824193867 6032.54178265995 8977.53599411303 8331.05041429735 6730.36714351788 8009.18557121171 8798.0526606431 10182.4476476497 8177.57783358878 6649.40487035839 4687.07123901004 5699.56812969526 6676.7226958539 9015.81126387184 6328.52594300035 11046.7316708833 5225.30919658209 nan nan nan nan 17730.5154745228 18755.2673981368 15790.2194891139 17887.7288416589 11386.6338260393 9979.41019603392 8128.95152634255 Car(14:2) 266577.519503115 nan nan nan nan 2963400.73895957 3284179.31337224 529446.898010161 577919.00525246 308437.465768703 312289.358755913 958645.242667304 224511.008843605 225484.643506041 76389.3280263427 123687.388609692 99723.9643121664 109487.761442383 149888.650979471 79708.6941140179 182321.593279284 118235.669032334 318574.397703075 985227.352614024 242533.410260233 80781.9466982617 113024.048891032 77472.8398820633 97313.7750150618 119311.898118791 79520.0662014736 244043.616066557 57085.4416238508 191304.332876488 927887.234840519 229700.859990327 241098.203318028 78325.8277485233 79022.1088263722 334365.24216399 340846.651411155 55985.0544781217 94600.6404815568 134836.227366707 555369.3012963 302969.551583676 950024.380962931 234250.744289298 163860.665732431 410706.32045616 82379.2270953251 65636.1486447561 71973.7928206362 172901.948700931 152874.759134635 542394.4919193 129231.776112343 942832.747537237 239397.201979809 238541.714172009 111036.451072321 89879.4786147622 88492.041087994 150295.497407057 98124.9949265804 100111.798886928 114498.946826285 287097.036082731 108808.435110025 855757.050556388 230706.90190297 53718.5758902394 116662.702338552 115575.377340967 77143.6377842535 178761.266052428 246245.712781247 867286.547573098 255782.960787537 nan nan nan nan 3849725.37673255 3925649.81301573 717452.075179646 574928.03829368 304831.786314205 298872.083173738 209399.715453364 cholesterol 1228677.19125849 11373.79682 11192.83041 9056.939637 7923.40869 1777001.98508516 1763605.3471322 1258253.67482538 1267400.10962443 1710452.41176922 1721832.26791252 987414.327962815 1276356.83011948 1266986.49960177 1410541.90055616 1400732.71006078 1445669.74702328 1428255.08086759 1297519.71152018 1658092.6391135 1517237.54521036 1473679.93037654 1538282.95270557 1030154.97676792 1273775.88991691 1367100.79616051 1468065.61211042 1457887.99361806 1481998.39010378 1618936.50234908 1276033.9623307 1637878.79257924 1478493.48622941 1681113.64482567 993968.605752569 1214388.92575013 1247909.76992507 1339862.16191281 1403100.88248983 1378549.44019353 1472742.55269767 1326541.36232467 1396828.10315076 1382965.18762708 1453652.62999854 1324218.93244793 969483.986057996 1217281.49663905 1392474.3813934 1296114.46798994 1327156.83459336 1353533.06669117 1393781.16543363 1631274.7153127 1494058.72647758 1388160.33991994 1481008.54783553 986045.357474504 1281794.05455825 1261409.56194923 983969.37700537 1364166.13537457 1292682.13379824 1638935.6818849 1418901.27115425 1387747.03455311 1375082.65437637 1350732.22227202 1459661.85894614 944029.285193736 1271325.42446496 1238244.19946262 1472512.77346268 1340283.49537492 1440926.59272373 1510585.69647145 1249113.84025592 1003941.8259383 1251134.26430214 8420.198114 7110.23908 5132.656625 7508.247176 1790525.70472898 1807947.68048182 1022842.99239678 1209087.69728167 1698653.54561109 1717902.6177933 1292364.9231751 Car(14:1) 727973.802852983 nan nan nan nan 7915493.80809909 8896445.56275219 1352470.42818886 1384079.35105353 1085919.19571806 1097292.61999319 2683059.19550078 678520.128962651 684920.604494996 249920.456263721 372804.1043396 327399.965917652 376572.222570505 376765.605400249 321250.671354401 543458.84821325 392987.79924602 928209.858767682 2673490.67128956 685992.656003479 251797.376546174 331290.634924754 267834.14102288 328135.659327142 392946.682323379 254667.635637199 799440.133031213 174975.910495584 741380.084398992 2628821.27117082 690263.951536924 690875.350812029 292507.926827774 216702.779392476 777102.333304437 1106131.48653143 172632.475277172 264436.131012585 470301.575629324 1643309.97341362 829511.604962682 2620659.96385333 700317.927986336 354853.157665189 1004773.8938684 246464.200058959 186867.989335331 267366.396797357 572532.959992213 403746.408906091 1677600.04144723 376969.806139035 2686451.54995162 678094.935728599 675779.655511547 446033.400670858 231818.940685781 274831.932590772 460607.157094958 261226.848825764 278476.50583397 384163.411911213 752315.886691495 311141.687854962 2700014.11322489 688785.95130252 197838.249641028 359844.249626632 390891.453894021 272960.5550336 475984.130592878 660027.071744245 2648295.52878497 667209.144831689 nan nan nan nan 9267490.14900825 9460382.67796269 1979295.90054514 1306045.76701204 1010744.32511477 988044.062844814 693660.707242542 Car(14:0) 1491869.75654209 12967.8772 25178.0522 13159.12821 11742.80739 19770838.0387941 19416648.3735693 3006792.63916566 3026678.16733569 2482062.57905655 2481769.59733917 3889842.55376632 1472255.73107656 1493915.84480909 734903.307948756 722191.990124659 789286.682040638 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1489870.30209123 3906115.23619857 1477114.57724191 1478.462557 2793.409279 6767.523702 7782.270715 19000121.1841063 18489238.1711155 2987598.87606893 2994069.47666578 2483211.65006042 2454834.48348123 1495944.22834782 sphingosine-1P (C18) 188207.589433478 nan nan nan nan 202321.84320283 184846.481788906 95883.3893921216 104730.088706223 228334.039376964 243302.312954365 148272.459454998 194375.357832777 183699.670954655 113702.317150433 127452.431979431 239225.26763875 205544.114863119 140199.847381136 193571.911752076 167659.875275469 113403.147148714 181391.286441591 156567.057985489 186259.704626135 118981.024027286 148070.862234413 105182.646162067 116678.493530149 141326.119776903 128850.016334266 191874.227200998 181021.065308208 266031.49252428 151710.446566363 188614.778484992 186183.077355518 98249.4661679434 150764.968683253 84098.0584867425 148731.496829825 98127.6313741678 143098.193138794 174130.964768313 144016.716709279 106061.799716114 155736.655363462 184373.236929026 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7053323.62032071 7260516.97281079 3369607.52538529 Car(18:1) 8230359.92233654 91756.91573 68317.03773 61992.25209 62624.01049 68693392.9771233 64596744.6383103 13587517.3548934 13546194.006484 18547977.6616757 18687899.6860787 19287390.1613659 8166609.81550073 8049290.84174594 2855383.40628009 3578361.09285545 6429941.64474314 6061290.74694578 5812275.24207969 3466994.69103355 7106274.29460807 4102106.07455618 10727309.0659065 19434942.6023401 8155065.92414334 3781895.83242624 4079098.28322724 2590418.65156591 3810446.4858482 3853522.75839664 4058515.83624335 9517354.08322561 2860658.26511383 9171666.77397171 19268345.390342 8083666.48612079 8058064.64559583 4193293.68534026 3510052.3546336 11054523.9813133 7986983.24238861 2948631.16779943 3585794.9523544 4081678.79507162 31774507.9258909 5004349.24962349 19255415.4881568 8075611.97612653 2855235.84009192 10577714.7937799 3699759.06054154 3076183.08467068 3710063.6965667 6288414.34556198 4709726.23390053 12237429.4299807 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5554593.00652972 5560140.43087354 5006150.59592936 Car(20:0) 154592.448274543 nan nan nan nan 989180.324234964 882043.816685056 169811.688782798 156654.168849123 215946.609632108 222510.30585018 233872.281864235 160562.608219297 159375.128385708 99222.179867445 135595.872700746 138933.871725314 143497.845399726 145233.315246454 152405.337363526 177784.892139899 161535.603075218 171468.248329112 228185.839887425 157023.48719612 105001.616944069 120612.814109011 126933.143490618 116788.030171398 124479.120965922 162791.681615802 190389.937796381 115166.51288489 22632.9562059395 225744.928370501 158114.116121914 155885.418744649 142547.966296476 135632.422958209 119439.117340456 128960.463069336 90311.5824637106 120667.270128908 115484.036852973 181194.821337475 138572.123642819 216123.226415195 155381.767219889 96877.1934658892 156317.399871196 111632.221033865 142447.749017342 133613.485011193 200150.686704365 108029.384610917 145046.507295296 151775.064786985 223801.998176867 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309409.294878853 283817.566486007 226587.06811016 267010.761497761 437863.792509141 325519.003389527 377150.21783238 311851.669025165 208360.584310057 296335.998671948 213980.947952053 286247.629843125 10067.16546 7125.676009 7480.680177 8392.120584 259963.615112666 257355.971162395 517162.513590564 243148.74456925 274617.983979957 276926.210650636 270583.015604421 LPE(18:2)_b 177042.973671731 nan nan nan nan 269274.823745769 213149.687296246 229557.240124632 210996.613138349 185649.81833263 199226.935435759 444017.009649433 216199.974966894 213275.674868195 156313.117529966 110567.338896965 364055.579491156 310065.683428073 163103.4833427 108932.746446359 255275.9211263 118842.638389408 231779.418362474 425074.589634865 206734.538514967 130605.546233137 179011.204419794 144882.34945666 124227.618509358 149095.977641372 141495.718274582 127976.025325877 249897.089532571 257678.982752557 448808.165318943 209315.525208248 226081.627836977 125197.496851171 231752.896550554 123290.682790297 117193.131970984 117796.28424472 243520.309556626 174279.0847124 174241.235779544 146756.901415678 512694.462210237 240254.203405443 183359.713702584 221905.296921444 362994.318113686 168107.170773304 150830.646596691 127296.200447203 108294.443083621 130451.935921795 291473.800959723 484746.466363749 241460.021191179 220792.842356898 161294.470455943 151097.661770662 151056.218910204 163605.494869056 187573.552365752 256867.880254554 207851.194670361 236180.518147206 238512.992341831 482113.141329717 240911.543668955 258666.097224884 208790.182177291 317520.202973264 193479.104769704 226672.979771877 232316.614515955 526581.70057423 228972.237087607 nan nan nan nan 210236.975887287 251301.564727377 309239.714871192 240468.000006505 185642.487064765 310651.061138184 250830.896151568 LPC(15:0) 368419.863524146 nan nan nan nan 770465.151730063 625713.419447533 568849.667754237 530671.360915179 709219.540262499 683992.013469646 210073.008870273 423129.631169073 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570454.369715365 642457.282954564 736309.909935164 700431.683988476 590288.048750036 558834.7144748 715987.151683976 542540.207099933 562969.027951786 433411.947734473 582132.705991448 459050.08823109 650396.042659633 745675.810366202 754649.588163875 685218.000774031 543904.296295188 623308.969338239 595734.214990474 703378.920252037 466512.354689779 699475.599069176 534504.457276367 501766.566293116 662081.117306208 754197.724860542 825015.280928278 532731.638742357 429257.776764767 613112.550128593 504980.874102218 761678.260751206 675054.947200721 756141.560359983 40244.86517 26386.10494 26438.03003 25256.78631 472913.077733547 445510.091855414 616648.496367178 571907.415763879 582381.747104223 589156.142341351 843870.880907309 LPC(16:1)_a_b 853304.631686868 nan nan nan nan 1224583.12180765 921856.021618268 982268.441100451 911472.303422816 1027162.77287395 981732.353917627 953769.371343823 782590.415821378 811448.90910186 740526.252293484 436797.502628612 1523391.50221352 924979.279355459 504336.726231441 730213.104487369 787392.416192763 468301.662909816 892736.03801849 1017130.59866583 814927.989909568 499595.969089752 655425.728672282 637783.19464081 677710.782876343 540628.779380861 460129.085284814 624990.196983319 832834.483685104 1203953.40327266 1040461.58742445 859426.597725803 880024.742295523 538791.547936678 649811.703012708 430632.035741706 931526.763164649 496687.456397575 697481.331419354 978842.84313517 958145.049723449 487196.504997136 1078350.51184476 838008.516938506 947730.49292936 758068.327807356 1209360.60605734 630932.218394881 515915.379398747 810580.537609982 465625.181431917 579831.949135859 603027.781771979 1063349.02086129 862290.909127102 902206.066936565 946277.758731833 578371.129920857 630485.174676805 653705.195902045 709753.638623817 750682.563415851 985729.891675404 882148.706372844 746229.102905364 1115078.67170368 883717.074501289 1417224.62419535 950112.971041248 1373374.51140953 735246.242598815 569524.063260689 904514.717310079 1118434.51156198 901909.798439814 nan nan nan nan 874298.738966112 891769.42255248 1469213.55987891 799857.376174269 889101.432560104 885952.03388654 822533.100587035 LPC(16:0)_a_b 37610880.114827 178441.0139 157290.5073 131927.1744 112716.0145 67244706.7559584 52249812.6589209 43902960.6077167 42058500.24761 42411776.3575581 41306665.5445478 25631835.6010834 37014331.107294 37629794.6736526 35912659.8017276 32767082.9412254 31149771.7978496 26601497.1915073 35723882.8601439 35044940.4789618 24094168.3957024 30313015.6553634 33469804.8443783 25617708.3798949 37427979.101986 34521624.16191 33750016.1714053 34999803.0696612 35503510.0558476 31459530.7231894 34727327.1390426 34024510.9296576 28499078.4722076 27030800.7573061 25775201.4712993 37792254.5497619 38433463.183818 34591551.2237343 23852116.853813 33394208.5146251 35905203.8664397 33505757.3586604 32085832.0101098 38468330.1009685 23378525.3942513 33420165.1297958 25602646.8824793 37837887.6780126 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1122722.99491991 1555102.19638664 2503936.17554354 1027278.62687333 957337.049205168 662945.553925911 993283.360141926 866837.580987166 1092689.91966295 1401600.05978085 607487.878378296 3189267.7699926 1194841.39114448 1235376.60185553 818233.394927558 1150658.63332535 651237.460816069 343039.834356229 854526.420299591 2676567.2921236 1062699.79834469 32610.22569 31141.91365 31668.13992 25600.41728 1060391.87958208 1297134.98315086 2785548.8392279 1254521.58759904 920675.030504536 1230106.77854621 1540528.16287705 biliverdin 33805.0264089362 nan nan nan nan 62430.1050380608 73166.4111241437 54405.1225901868 67556.7841550429 38251.6102257229 42138.131351208 nan 15774.1942161871 17451.2612277784 29918.4334143408 98351.5482950201 14447.6300152138 8138.04983510803 64692.1803335258 68836.0571016631 18338.4361435608 72323.8718384572 62959.2776469888 nan 18723.9807196555 58052.0184628864 86362.4742923519 24758.0768259922 53583.7137825133 23711.6127053558 52639.4175258727 100551.220781096 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7420902.16466282 15590095.4522656 8096572.44239881 5183356.28002202 6568094.19417342 6601502.098084 4340014.75003129 3086379.7435921 6240220.23268514 10262644.8631631 7621648.05622298 54306.51306 39294.06036 32999.90919 38096.59215 6229341.27523102 9179129.08881981 15740868.1674349 9291946.58974218 7849277.27199075 9215126.24783712 8517075.71319532 DG(34:1) 8873349.03004178 125511.0207 131358.3291 125199.3151 120496.7818 8938003.54979498 8952862.32034267 8903278.69304442 8818912.42845277 11966119.5703103 11227294.3376993 18127924.3425408 9366807.77519729 9320620.08112834 6524703.75093837 7066702.40448995 6304633.71852096 7745564.28838945 4126949.75132593 6358875.9150046 6737713.79467069 8240726.31512812 5670376.10923378 17526016.6713961 9296250.89354613 7238143.75739001 7738088.49096743 8308680.76837952 5694531.12011158 5183011.02786601 5176990.49023133 7061004.73836642 5553238.92842562 8055022.78278794 17235226.590781 8056059.64675546 9794845.66889144 8434287.1333195 6398457.53635197 4761013.16969997 6446909.15311271 5677541.44395013 7610490.07628044 6631273.39008752 8166074.77833257 8016820.72240372 16490590.5810623 8845665.85349829 7109150.31052511 8024135.0857671 8713578.47664964 4996625.11109736 5960004.23515555 5632254.83256751 5530091.75605899 7751308.29667378 6420356.16394467 17253961.1762183 7955511.8655671 9919458.32672131 13882942.3464117 6929483.15316769 6424663.89920974 5878419.66031783 5854794.21101259 7226200.32669751 7495216.15748467 8290569.58549245 5679786.06224931 16303028.9392615 9000125.7256863 7884402.08116721 6706039.35820954 7805712.1647085 5005796.60599757 3814151.38003757 7253508.6386356 15107094.8384759 7892956.16537955 49637.26968 84902.87696 85808.20079 80769.37642 6328477.93548054 6677327.63392728 12555100.3902909 5626419.75729069 8338423.69614282 9789081.50475062 10103699.0462504 DG(36:3) 8379359.40237616 1802664.825 1923009.466 719796.5698 644910.2532 10722951.7229247 11081605.1731722 11060886.3606637 10837426.1556731 12174098.345204 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625445.753025557 1420521.9971702 880319.378044195 1327191.29904826 1336369.7959971 2079181.21282806 1955360.08328013 5719427.93578419 1675015.69911986 1223204.78364791 1467026.11124022 1585878.48220039 596013.240437421 1148769.88792024 1206142.42707851 1089208.34731183 1724149.20921782 1165438.24646936 5755548.52566381 1549624.53274672 1834481.66021408 2406613.17871751 1164465.95580968 1192565.24866351 1055680.96067639 974805.063497174 1510274.11779796 1231237.11627579 2024747.02682477 1496118.8120957 5586144.10819792 1722725.55345014 1798718.04230646 1120877.07481908 1271933.6517253 1113175.64844169 929671.971718537 1533840.03809243 5477973.36543317 1527292.46661342 50930.8279 51804.52282 56704.73493 45908.59392 1986004.74927904 2075023.73044683 3875917.70081963 1929372.98745514 2963592.44276167 3296825.97143047 1852079.20987345 PC(28:0) 1389923.42342811 nan nan nan nan 2086505.74436175 1566199.89236898 1954182.23326161 1704671.82745917 1169264.43474666 1115503.94628532 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1440427.19941041 1333013.74577808 1180032.30590471 1369871.15154032 1051707.52207069 1076408.40775968 1412819.15803188 1483315.53553358 1635244.76011129 nan nan nan nan 1210475.7343461 1355941.62370418 2056639.73835215 1192283.72805829 724599.500921405 913062.861290049 1549494.54833395 SM(d34:2) 3048445.00959869 nan nan nan nan 4975783.75402146 4077522.60356008 4676037.38634964 4296140.60140023 2622309.16517194 2492565.60686649 2646598.51365981 3558903.84294491 4168413.05760874 3714814.24067683 2965575.47603152 2359624.55915885 2304548.19019456 2550913.11324184 2152057.19102144 2201684.53656651 2528791.30011897 2818438.67640675 2586375.88277131 3321004.39125766 3130784.43204252 2511949.24904546 2132301.64673626 1996855.33306012 2051119.07092503 2088301.63383127 1993098.7437729 1699545.08697825 2654451.23660607 2585649.6220268 3387703.33627093 4612970.86354056 2521364.72873732 2001767.68002646 1449479.75438672 2130460.498298 1986977.70977094 1809314.34606739 2423463.79310618 2244601.90337019 1836935.06691082 2484024.54489253 3420913.63685183 1882868.97951108 2407635.99661387 2023552.87669318 1969469.61951868 1522370.28142819 2033518.26669909 1344745.51374772 1728910.28363161 1773834.2909536 2524294.50653354 3290685.69644184 3489446.45291917 4461733.13137593 1630245.40317789 3890398.1522146 2214872.23072758 2176632.32767795 1739606.52981025 1067660.06797227 3072342.63595988 2351600.0882264 2502748.62790545 3582715.04669179 3242364.49474238 2933257.78268769 2677395.17962363 2605080.30257079 2601552.00101645 3165641.23487628 2386053.69301151 3076329.26010198 nan nan nan nan 2594463.86691475 2614651.49414675 4541640.52740466 2837174.03971052 1646757.10066343 1744838.89943688 3697899.22241172 PC(30:0) 1115794.3191663 nan nan nan nan 1439727.14498515 1204394.03091001 969371.405366128 1004717.80558753 1235795.24494516 1199094.35462825 3470023.41693923 1251836.24026855 1226787.10960662 1470474.63986483 1365538.69183526 1185644.75478279 1370522.34582154 958945.514052757 1593619.41583927 1450780.96237671 1232500.74043711 1286986.48600815 3713636.67944089 1229074.28606754 1216976.27836041 1063532.60512558 1134537.53739835 1485601.58513442 991053.470700351 1085654.41772324 1254194.48063915 1619769.41535713 2319934.75759122 3463525.80439941 1225985.47266254 1251707.36484378 1161014.24413653 1449136.53549794 1142833.31561258 1334386.7882521 1209460.77697744 1143617.4615948 1151431.26718333 2208971.28834131 1135654.8022768 3454179.52038699 1206416.32292431 1296138.15852827 1098913.09800965 1180173.2906867 1358377.74463521 1225144.13260783 1331739.18550025 987365.595978896 1277791.95646973 1294097.41158955 3587909.914996 1199390.35471215 1266781.30548403 840011.66379647 1079012.15527243 1214052.98823705 1071321.16359421 1259040.9974156 1170232.20333101 1018521.92436554 1321454.88792244 1136172.98367231 3734041.25367898 1273466.46406017 1320882.72749211 1394413.74793804 1699726.69222739 1383846.68794814 1427130.82463219 1215079.96375292 3723675.55723744 1200344.00192005 nan nan nan nan 1137320.47825272 1087591.61047285 755032.167534537 901143.553310183 1177185.64869546 1130013.93955338 1221308.03433399 SM(d36:2) 1745662.70738162 nan nan nan nan 3170098.32982713 2583606.93736949 2264656.89449332 2207024.88739666 1800274.08083539 1815998.71507273 2835324.9983392 1882818.74599521 1866908.54697582 2217266.58353499 1940972.16783917 1678044.39969366 1874369.74995179 1444984.43737714 2246375.11891934 2026011.81400636 2436840.91439658 1724135.18369888 3082803.86442137 1905858.61570052 2015605.17701956 1663200.13488354 1995966.16962461 2382171.3727641 1771786.68473718 1961769.90040639 2027606.97333833 2118976.04998604 2474818.21521862 2868505.19044105 1743725.23758431 1968116.29345379 2356510.59936163 2328097.1092199 2168230.70363252 1928185.58622958 2108489.02615071 1609231.11308214 1654202.37477542 2631996.43250521 1763584.76255933 2854598.12845507 1772801.15168856 1817530.31392092 1934148.75709409 1504399.7680643 2042413.53918977 2144399.3418097 1658697.24678981 1568373.49839437 1952970.49940602 1894529.1174568 2838143.81309614 1747912.03959042 2007904.07779995 1952822.81785971 1790849.98009455 1936675.20934524 1547836.73710126 1895252.54789621 1728955.70346652 1459664.92705122 1887704.39975203 1524688.65136998 3004736.66013521 1777681.85856914 2088913.1346173 1715910.73618919 1987960.43864875 1805209.8842762 1941624.87199532 1798875.92034935 2979884.38383342 1804596.47115686 nan nan nan nan 2618314.34894087 2496750.05085443 1792577.65822656 2229847.25169836 1802240.33675801 1840470.83411659 1809722.49112468 PC(32:2) 4346373.81709149 nan nan nan nan 7977157.36709894 6109213.54604394 5789596.07544979 5411239.72603743 4394866.92384087 4094288.84224264 4098422.88252754 5060725.70002617 4985795.89705704 4894535.36459747 3868953.23377405 5432240.36851574 4789539.20374114 3795147.01007917 3591114.92175869 4195273.8853993 3681241.11324455 4066699.06018564 4435551.66901351 4661231.63122755 3678329.79316713 3856943.60441238 4100092.37460291 3642395.18953654 3553708.05618607 3881605.46478415 2921002.79526717 4191386.56586764 3544523.11138136 4308029.53486602 4700251.83343876 5231019.97052366 4194247.69119665 3612723.4232281 3102942.08076338 4475871.5811708 3421879.77951543 3828051.22954188 5242693.30607098 4250182.91295368 3884756.9854362 4053253.4384113 4579981.57254431 5219545.22258694 4346189.0992676 4710238.02384494 4363215.74976195 3444121.8416673 2858715.87304103 2923494.35679668 4540866.08039256 3337787.37218839 4001828.26438513 4580507.05821562 4719883.93560062 5121381.42907945 3671497.68553738 4778400.5976832 4038289.6758641 4652401.18457876 3419417.21961166 5593210.82189405 4800366.0523957 3571163.53549617 4090099.1282719 4681010.88581521 5245844.01549531 3808066.0053238 4346615.38150928 4442597.70163591 3141457.26835005 4742901.05416725 3965902.3081904 4670306.785088 nan nan nan nan 4744502.13673173 5022904.71693455 5731925.02465085 4948203.83227428 4118780.40652764 3977709.65714753 4766082.989132 SM(d36:1) 6623104.09620591 nan nan nan nan 13343209.511337 10972085.2069021 9049595.22602805 8684404.88631777 6339723.3602089 6202691.1406503 14712657.7771313 6954213.7929867 6838840.18386245 7662776.92730697 8354612.60582295 8919102.16407796 9720231.772064 6748047.20707436 6971564.35124522 9299095.56277749 8355230.44449168 6709902.14914902 15068748.8393549 6775475.91497597 8336923.1992757 5453454.81187969 6041090.78183414 7350754.71764886 5037195.79609301 8103086.94546227 7321057.08969887 10732499.6975422 11217577.2504341 15099056.6795828 6821526.45511936 6920777.61954369 7448656.24114758 8386529.8214639 7913407.75607097 6529370.11818348 9586224.83559084 7732529.38928553 6154386.17390465 13420340.7055759 7816568.28576014 15176449.904166 6936053.33345135 8055699.71497056 7426225.11485105 8999267.09318824 10860259.4451381 8866364.55658816 6833075.83340275 7507030.28115464 7869474.10646171 8966471.10407592 15363798.7084722 6645502.16884875 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9883222.03190096 13308749.552937 7358154.65740621 7738765.26701066 8049447.22375614 7853449.14554586 6838722.35702749 8844669.4675813 6358089.27699412 7591903.26206667 7949951.33828543 11196378.7941709 7070975.47609814 13327534.3565531 7298155.86531029 5901919.05106859 7165215.30999001 6592753.58561057 7991748.70151025 7322512.99897626 7021548.0513081 5787548.72779281 7557020.02146014 6964865.91815393 13369061.358372 7425877.72299772 7816516.6413012 7769488.54688433 6898887.56897454 7145813.40405518 6798178.27253857 6847361.58512512 7252744.44371229 8501248.57938088 7766587.70529339 6512774.40189594 14318857.3489781 7890641.87199979 7745231.56260182 7792037.39468394 8712668.96962413 7205421.66246812 6779455.03938311 7668244.98713861 13993370.0650377 7497796.14676365 nan nan nan nan 8070852.43012718 8067130.97646367 7800341.39321562 7774181.13084568 7407141.10364278 7278944.36327029 7703739.68667547 PC(32:0) 10192339.2618877 34570.66975 16921.79096 19402.46711 24090.56011 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10933579.3869016 11516972.3338291 10026043.1764673 10671740.1391596 11027342.9302332 24020996.2484154 10288250.9321124 12323603.8226419 10918842.7346095 15366006.5672252 11846035.7674132 14773673.8462192 11226038.2849167 24235431.7079599 11441155.2973343 27554.91996 20766.94198 17785.05993 17663.27443 9909257.90824664 9509319.65164256 5479546.83204078 6646825.39715419 8327777.43282231 8157894.83599349 10374442.5561125 PC(33:2) 833303.145984965 nan nan nan nan 1550723.55254765 1522860.62979083 1149358.85771734 1301846.86622735 1795845.41809765 1753072.96802573 1116105.49983019 810254.984495486 825285.153184332 899870.22033543 800654.927957644 1067439.61960393 1095399.55643722 713022.55887533 828844.306629115 1042039.52992503 755004.160713486 793588.020589761 1155314.41579583 841618.023597481 766722.027206783 741254.765083542 844333.354511253 791450.038167909 700373.799603911 849264.079626847 724238.041333893 996522.851018804 969113.815484674 1154353.50004538 856497.554306614 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20537102.1230472 15859641.3096871 SM(d42:2) 3236875.37028708 nan nan nan nan 4524286.98544475 4557603.3709538 1708299.11031008 2263467.15104538 2144781.95588485 1890397.92964285 18712372.119408 4216711.30312582 3993246.07754844 2692327.88383083 3447897.17279248 3080549.72101609 3123431.41249082 1634667.91137577 5951322.2022478 2854376.56218641 4461544.1404267 3978974.65326487 19776580.3161169 4281211.84395875 2979524.43192043 1901619.72327381 1402783.2571003 2229246.51236225 1865643.74135665 2142119.55780326 3840705.72167734 3164039.00175748 8683012.79190818 20219646.199607 3832516.50571373 4342197.3597205 2815020.18614478 2669675.27432985 1480823.66197921 3957010.84129703 2154355.97220531 2004741.53911543 4630139.59716065 6708756.59537687 1870648.65348001 19524657.2023855 3681314.91500349 1555809.85430412 2821374.08918818 2685360.31467253 2835895.86170292 3185459.96164319 2918462.47591913 2031066.08450744 1565291.43956698 2409042.89529126 19521535.1870014 3409499.58987717 4888760.42279972 7328322.11544187 2117946.13703083 2532893.10062632 2070633.98700939 2498633.40086319 1726712.34597067 2739527.40051112 3132701.24333146 1841980.2016744 19831133.0999461 3954752.54090603 4020011.25810788 3346769.43496849 4554384.74113064 2589614.3617506 3067310.75377432 3116153.41643678 19652464.7652338 3957737.99880237 nan nan nan nan 3342276.57015541 3493413.69793486 5409829.42433295 1916209.60272724 2235387.78975927 2594839.83498729 4502276.9807889 SM(d42:1) 733632.624136339 nan nan nan nan 1349320.89422007 1644758.86733918 952103.453693968 831388.345656089 524982.317681673 472952.887539285 9170765.40599746 1490601.00730471 1627399.84945319 1273115.80725256 1514358.41303726 1260249.10231099 1012462.83600206 942719.239944998 722427.752985683 1116875.82405992 1102377.30679202 813252.596424455 9428394.24098579 1400592.94673414 1706645.22731383 372012.854137717 634940.328462831 736430.676177951 460680.269859703 832490.452014118 740506.594534182 984256.297252042 973739.226168207 7921773.380372 1000520.73450827 1315536.66865664 922174.561489619 1080519.36690825 524406.673904728 708706.317960533 872498.415982156 536681.057641293 782727.541025424 1512942.34433544 597802.877451534 8714774.15820215 945387.492720282 461760.343811788 740516.580001967 803914.891658098 826031.956459971 737478.648196037 642429.21838633 620330.361782525 808166.936618466 972622.097674189 8182403.94789971 1006826.18588413 1080862.68359915 1935354.60693956 970734.791782156 713916.371456605 348132.0020439 716337.48875786 605244.361587333 1146141.76942985 858292.56594859 424404.968181613 9061354.76574212 1128009.28768179 1014732.63344114 685420.901823667 1939531.34415629 640422.254419589 824228.997169634 949503.859387618 9163110.26142982 1102718.40042759 nan nan nan nan 1228891.70875826 1273325.06731434 1154488.17256873 872862.016131598 709631.067578915 729478.602388649 899673.816733588 PC(40:8) 1282208.1931237 101565.2094 65970.95635 22594.28276 19928.42426 3312387.56482284 2648681.54111191 1882075.21295842 1703165.04266638 1496187.85624169 1520039.00685334 1576086.67285133 1378745.17336629 1377772.40223433 2190437.80833986 2364817.49807397 1588438.69054767 1553579.56624404 2122499.52827972 2300285.75147647 1764176.94192127 1996394.91221261 1753189.24781537 1548776.60598398 1363960.76043666 2398720.50795729 2347653.14064577 1822523.58228816 2639272.55457757 1948435.47236694 1823715.75748117 1764398.02712052 2651913.50608349 2325806.48793457 1580975.31446134 1341113.33823514 1381800.17487098 1910791.76068173 2684652.96404019 2468492.28306442 2073230.64168502 2040600.85286738 1972900.73400807 1385101.67928888 2574641.23824607 1917983.82023802 1608233.14447054 1344835.57914255 1892036.79002113 1789745.6351876 1322318.2155303 2655545.76325454 2666923.980679 2177020.49509205 2400130.32613054 1904941.20117247 3146387.18392002 1583936.81063217 1464263.77173 1373375.04475424 536982.642151639 2254522.5366117 1722478.21986679 1764048.85685515 1593499.44981733 2079282.70750008 1633909.16658797 1361353.0909694 2165282.82361437 1687995.14676753 1526821.02267649 1548648.47252967 1903543.37105015 1542491.43487725 2583209.88634349 2525498.67786913 1511627.57387445 1749590.30512834 1382777.07575816 45898.50945 23499.92528 16863.86293 21819.74305 2999230.70641266 2943592.22223745 646231.027450686 2400496.31451902 2103960.07472382 2051630.59053974 1624785.29015209 PC(40:6) 22092346.5300737 125554.4822 43631.23195 34867.18226 32143.61222 32921847.3837232 26927397.7457975 22269380.1231129 20941655.3446518 26595055.497716 25741478.0447569 20157518.1476622 22384824.801855 22705255.0766934 23960383.885267 21671239.8466639 22464694.4010013 19297693.9710367 22686725.3403316 21442558.0240072 20205572.5548858 21479000.8777106 22233085.5715767 20415608.1279062 22594225.0784679 21628535.9584655 20360367.7253717 20411643.8053317 22330913.0744335 20772173.8370973 22113154.1093086 20975335.6187563 20113755.2324249 19475170.6701596 20491091.8150982 22412717.9574942 22811864.3660553 21462666.3698912 18790641.5139118 20103319.0227793 21424312.3470617 21775556.0095521 23389246.6372462 21273720.9112323 21404117.9639738 20983007.300174 20107473.4160688 22499190.9453541 21707981.7850012 23173352.6609484 20054106.379093 27017102.3732858 22249821.0702743 21598901.8649271 21096520.2904664 21726369.2726938 20726296.820957 20250835.4011286 22908677.0506342 22900955.0009112 20151153.7736277 23203339.1978692 23220254.634708 20662300.3413812 21456604.5950975 20674856.5472426 22133056.3294733 25164826.8152964 19956392.5092375 21089960.3707614 23488318.1471465 22904122.0602043 22840690.952033 23269106.2629419 22041781.1876338 21873158.4809 23236620.8406835 21380461.9923093 23311899.6055011 40734.57692 26068.55974 29668.86089 21264.64061 20201851.1828768 19016373.9814347 19116385.967962 18524007.0064678 26441672.6541143 24355433.5485744 22661585.3091511 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name formula mz neutral_mass refmet_name rt alanine C3 H7 N O2 90.055276 89.048 Alanine 0.7 2-piperidinone C5 H9 N O 100.075176 99.0679 2-Piperidinone 3.06 dimethylglycine C4 H9 N O2 104.072876 103.0656 Dimethylglycine 0.75 proline C5 H9 N O2 116.071676 115.0644 Proline 0.71 valine C5 H11 N O2 118.086976 117.0797 Valine 0.79 niacinamide C6 H6 N2 O 123.055676 122.0484 Niacinamide 1.38 pyroglutamate C5 H7 N O3 130.049876 129.0426 Pyroglutamic acid 1.22 pipecolate C6 H11 N O2 130.086176 129.0789 Pipecolic acid 1.01 creatine C4 H9 N3 O2 132.077276 131.07 Creatine 0.7 Isoleucine C6 H13 N O2 132.101576 131.0943 Isoleucine 1.87 leucine+ isoleucine C6 H13 N O2 132.101776 131.0945 Leucine/Isoleucine 1.98 leucine C6 H13 N O2 132.101776 131.0945 Leucine 1.98 hypoxanthine C5 H4 N4 O 137.046476 136.0392 Hypoxanthine 1.28 spermidine C7 H19 N3 146.165176 145.1579 Spermidine 0.51 glutamine C5 H10 N2 O3 147.076576 146.0693 Glutamine 0.63 lysine C6 H14 N2 O2 147.110376 146.1031 Lysine 0.52 carnitine C7 H15 N O3 162.112776 161.1055 Carnitine 0.78 phenylalanine C9 H11 N O2 166.085976 165.0787 Phenylalanine 2.95 urate C5 H4 N4 O3 169.035376 168.0281 Uric acid 1.26 glucose C6 H12 O6 181.071076 180.0638 Glucose 0.77 azelaate C9 H16 O4 189.111876 188.1046 Azelaic acid 6.72 3-indolepropionate C11 H11 N O2 190.085576 189.0783 3-Indolepropionic acid 6.68 citrate C6 H8 O7 193.034376 192.0271 Citric acid 1.07 3-hydroxyphenyl-valerate C11 H14 O3 195.101976 194.0947 3-Hydroxyphenyl valeric acid 9.21 spermine C10 H26 N4 203.223076 202.2158 Spermine 0.52 Car(2:0) C9 H17 N O4 204.123476 203.1162 CAR(2:0) 1.11 tryptophan C11 H12 N2 O2 205.097076 204.0898 Tryptophan 3.63 kynurenine C10 H12 N2 O3 209.091676 208.0844 Kynurenine 2.7 FA(12:0-NH2) C12 H25 N O2 216.195076 215.1878 Aminododecanoic acid 8.05 Car(3:0) C10 H19 N O4 218.138576 217.1313 CAR(3:0) 2.24 pantothenate C9 H17 N O5 220.118176 219.1109 Pantothenic acid 3.44 5-hydroxy-L-tryptophan C11 H12 N2 O3 221.090976 220.0837 5-Hydroxy-tryptophan 2.31 diethylphthalate C12 H14 O4 223.095176 222.0879 Diethyl phthalate 8.13 Ile-Pro C11 H20 N2 O3 229.155276 228.148 Ile-Pro 1.78 Leu-Pro C11 H20 N2 O3 229.155276 228.148 Leu-Pro 2.05 Ile-Val C11 H22 N2 O3 231.169976 230.1627 Ile-Val 3.68 Car(3:0, 2-CH3) C11 H21 N O4 232.154276 231.147 CAR(4:0)_rp_a 3.07 Car(4:0) C11 H21 N O4 232.154576 231.1473 CAR(4:0)_rp_b 3.14 Car(5:1) C12 H21 N O4 244.154076 243.1468 CAR(5:1) 3.72 N-undecanoylglycine C13 H25 N O3 244.190476 243.1832 N-Undecanoylglycine 8.45 Car(4:0,3-CH3) C12 H23 N O4 246.169876 245.1626 CAR(5:0)_rp_a 3.92 Car(5:0) isomers C12 H23 N O4 246.169876 245.1626 CAR(5:0) 3.99 Car(5:0) C12 H23 N O4 246.169876 245.1626 CAR(5:0)_rp_b 3.99 Car(4:0-OH) C11 H21 N O5 248.145476 247.1382 CAR(4:0(OH)) 1.88 FA(16:1) C16 H30 O2 255.231576 254.2243 Palmitoleic acid 11.11 sn-glycero-3-phosphocholine C8 H20 N O6 P 258.110176 257.1029 sn-Glycero-3-phosphocholine 0.77 Car(6:0) C13 H25 N O4 260.185776 259.1785 CAR(6:0) 5.05 gamma-glutamylisoleucine C11 H20 N2 O5 261.143276 260.136 gamma-Glutamylisoleucine 4.19 gamma-glutamylleucine C11 H20 N2 O5 261.143276 260.136 gamma-Glutamylleucine 4.19 Car(5:0-OH) C12 H23 N O5 262.165176 261.1579 CAR(5:0(OH)) 2.56 Pro-Phe C14 H18 N2 O3 263.139776 262.1325 Pro-Phe 4.7 deoxyguanosine C10 H13 N5 O4 268.104276 267.097 Deoxyguanosine 2.44 inosine C10 H12 N4 O5 269.088076 268.0808 Inosine 2.47 sphinganine (C16) C16 H35 N O2 274.274576 273.2673 C16 Sphinganine 8.48 monoethylhexyl phthalate C16 H22 O4 279.159176 278.1519 Monoethylhexyl phthalic acid 10.29 FA(18:2) C18 H32 O2 281.243276 280.236 Octadecadienoic acid 11.51 oleamide C18 H35 N O 282.278476 281.2712 Oleamide 11.4 FA(18:1) C18 H34 O2 283.262876 282.2556 Oleic acid 11.63 guanosine C10 H13 N5 O5 284.098176 283.0909 Guanosine 2.48 Car(8:1) C15 H27 N O4 286.200876 285.1936 CAR(8:1) 6.1 Car(8:0) C15 H29 N O4 288.216676 287.2094 CAR(8:0) 6.76 Glu-Phe C14 H18 N2 O5 295.127876 294.1206 Glu-Phe 4.38 5'-methylthioadenosine C11 H15 N5 O3 S 298.096776 297.0895 5'-Methylthioadenosine 3.98 sphingosine (C18) C18 H37 N O2 300.289476 299.2822 Sphingosine 9.6 sphinganine (C18) C18 H39 N O2 302.304876 301.2976 Sphinganine 9.74 MG(14:0) C17 H34 O4 303.251876 302.2446 MG(14:0) 10.99 Car(8:0-OH) C15 H29 N O5 304.211676 303.2044 CAR(8:0(OH)) 5.64 N-acetylneuraminate C11 H19 N O9 310.112476 309.1052 N-Acetylneuraminic acid 0.8 benzylbutylphthalate C19 H20 O4 313.143676 312.1364 Benzyl butyl phthalate 10.24 Car(10:1) C17 H31 N O4 314.232176 313.2249 CAR(10:1) 7.52 Car(10:0) C17 H33 N O4 316.247876 315.2406 CAR(10:0) 7.98 Car(11:0) C18 H35 N O4 330.263776 329.2565 CAR(11:0) 8.44 MG(16:0) C19 H38 O4 331.284776 330.2775 MG(16:0) 11.4 Car(10:0-OH) C17 H33 N O5 332.242776 331.2355 CAR(10:0(OH)) 7.2 Car(12:1) C19 H35 N O4 342.263476 341.2562 CAR(12:1) 8.4 Car(12:0) C19 H37 N O4 344.279176 343.2719 CAR(12:0) 8.84 MG(18:1)_a_b C21 H40 O4 357.299776 356.2925 MG(18:1) 11.49 MG(18:1)_b C21 H40 O4 357.299876 356.2926 MG(18:1)_rp_b 11.49 cortisol C21 H30 O5 363.215176 362.2079 Cortisol 7.89 GMP C10 H14 N5 O8 P 364.067676 363.0604 GMP 1.27 Car(14:2) C21 H37 N O4 368.278976 367.2717 CAR(14:2) 8.81 cholesterol C27 H44 369.351776 368.3445 Cholesterol 13.56 Car(14:1) C21 H39 N O4 370.295876 369.2886 CAR(14:1) 9.18 Car(14:0) C21 H41 N O4 372.310976 371.3037 CAR(14:0) 9.48 sphingosine-1P (C18) C18 H38 N O5 P 380.255776 379.2485 Sphingosine 1-phosphate 10.68 25-hydroxy-cholesterol C27 H44 O 385.345576 384.3383 25-Hydroxycholesterol 12.46 bis(2-ethylhexyl)phthalate C24 H38 O4 391.284676 390.2774 bis(2-Ethylhexyl)phthalic acid 11.92 Car(16:3) C23 H39 N O4 394.295776 393.2885 CAR(16:3) 9.19 Car(16:2) C23 H41 N O4 396.310476 395.3032 CAR(16:2) 9.37 Car(16:1) C23 H43 N O4 398.326376 397.3191 CAR(16:1) 9.67 Car(16:0) C23 H45 N O4 400.342876 399.3356 CAR(16:0) 9.96 Car(18:2) C25 H45 N O4 424.343076 423.3358 CAR(18:2) 9.84 Car(18:1) C25 H47 N O4 426.358376 425.3511 CAR(18:1) 10.08 Car(18:0) C25 H49 N O4 428.374076 427.3668 CAR(18:0) 10.34 Car(20:0) C27 H53 N O4 456.404176 455.3969 CAR(20:0) 10.63 glycocholate C26 H43 N O6 466.315976 465.3087 Glycocholic acid 9.58 LPC(14:0) C22 H46 N O7 P 468.307976 467.3007 LPC(14:0) 10.57 LPE(18:2)_b C23 H44 N O7 P 478.292476 477.2852 LPE(18:2)_rp_b 10.94 LPC(15:0) C23 H48 N O7 P 482.323776 481.3165 LPC(15:0) 10.84 LPE(18:0)_b C23 H48 N O7 P 482.324376 481.3171 LPE(18:0)_rp_b 11.45 LPC(16:1)_a_b C24 H48 N O7 P 494.323776 493.3165 LPC(16:1) 10.73 LPC(16:0)_a_b C24 H50 N O7 P 496.340376 495.3331 LPC(16:0) 11.06 LPC(16:0)_b C24 H50 N O7 P 496.340676 495.3334 LPC(16:0)_rp_b 11.06 LPC(17:0)_a_b C25 H52 N O7 P 510.355676 509.3484 LPC(17:0) 11.25 LPC(18:2)_b C26 H50 N O7 P 520.340376 519.3331 LPC(18:2)_rp_b 10.91 LPC(18:2)_a_b C26 H50 N O7 P 520.340476 519.3332 LPC(18:2) 10.91 LPC(18:1)_b C26 H52 N O7 P 522.356376 521.3491 LPC(18:1)_rp_b 11.17 LPC(20:4)_a_b C28 H50 N O7 P 544.340476 543.3332 LPC(20:4) 10.92 LPC(20:4)_b C28 H50 N O7 P 544.340476 543.3332 LPC(20:4)_rp_b 10.92 LPC(20:3)_a_b C28 H52 N O7 P 546.354176 545.3469 LPC(20:3) 11.41 LPC(20:3)_b C28 H52 N O7 P 546.354276 545.347 LPC(20:3)_rp_b 11.41 LPC(20:0) C28 H58 N O7 P 552.402076 551.3948 LPC(20:0) 11.75 DG(32:1) C35 H66 O5 567.498176 566.4909 DG(32:1) 14.42 DG(32:0) C35 H68 O5 569.514076 568.5068 DG(32:0) 15.27 biliverdin C33 H34 N4 O6 583.254976 582.2477 Biliverdin 9.36 DG(34:2) C37 H68 O5 593.514976 592.5077 DG(34:2) 14.75 DG(34:1) C37 H70 O5 595.530576 594.5233 DG(34:1) 15.52 DG(36:3) C39 H70 O5 619.530676 618.5234 DG(36:3) 14.98 DG(18:1_18:1) C39 H72 O5 621.545576 620.5383 DG(18:1_18:1) 15.78 PC(28:0) C36 H72 N O8 P 678.505476 677.4982 PC(28:0) 12.57 SM(d34:2) C39 H77 N2 O6 P 701.559776 700.5525 SM(d34:2) 12.57 PC(30:0) C38 H76 N O8 P 706.538876 705.5316 PC(30:0) 12.96 SM(d36:2) C41 H81 N2 O6 P 729.591076 728.5838 SM(d36:2) 13.05 PC(32:2) C40 H76 N O8 P 730.538976 729.5317 PC(32:2) 12.75 SM(d36:1) C41 H83 N2 O6 P 731.607776 730.6005 SM(d36:1) 13.47 PC(32:1) C40 H78 N O8 P 732.555476 731.5482 PC(32:1) 13.09 PC(32:0) C40 H80 N O8 P 734.571176 733.5639 PC(32:0) 13.55 PC(33:2) C41 H78 N O8 P 744.553076 743.5458 PC(33:2) 12.99 PC(34:4) C42 H76 N O8 P 754.539076 753.5318 PC(34:4) 12.72 PC(34:3) C42 H78 N O8 P 756.554876 755.5476 PC(34:3) 12.86 PC(34:2) C42 H80 N O8 P 758.571176 757.5639 PC(34:2) 13.29 SM(d38:1) C43 H87 N2 O6 P 759.636476 758.6292 SM(d38:1) 14.22 PC(34:1) C42 H82 N O8 P 760.586776 759.5795 PC(34:1) 13.69 PC(35:2) C43 H82 N O8 P 772.589976 771.5827 PC(35:2) 13.58 PC(36:4) C44 H80 N O8 P 782.570676 781.5634 PC(36:4) 13.19 PC(36:3) C44 H82 N O8 P 784.586576 783.5793 PC(36:3) 13.4 PC(36:2) C44 H84 N O8 P 786.602276 785.595 PC(36:2) 13.96 SM(d40:1) C45 H91 N2 O6 P 787.668476 786.6612 SM(d40:1) 15.23 PC(38:6) C46 H80 N O8 P 806.571176 805.5639 PC(38:6) 13.11 SM(d42:2) C47 H93 N2 O6 P 813.684776 812.6775 SM(d42:2) 15.36 SM(d42:1) C47 H95 N2 O6 P 815.699676 814.6924 SM(d42:1) 16.6 PC(40:8) C48 H80 N O8 P 830.567976 829.5607 PC(40:8) 13.35 PC(40:6) C48 H84 N O8 P 834.602576 833.5953 PC(40:6) 13.79 METABOLITES_END #END