#METABOLOMICS WORKBENCH efahy_20230425_000061 DATATRACK_ID:3958 STUDY_ID:ST002639 ANALYSIS_ID:AN004311 PROJECT_ID:PR001020 VERSION 1 CREATED_ON April 25, 2023, 7:56 am #PROJECT PR:PROJECT_TITLE Molecular Transducer of Physical Activity Consortium PR:PROJECT_SUMMARY MoTrPAC is a national research consortium designed to discover and perform PR:PROJECT_SUMMARY preliminary characterization of the range of molecular transducers (the PR:PROJECT_SUMMARY "molecular map") that underlie the effects of physical activity in humans. The PR:PROJECT_SUMMARY program's goal is to study the molecular changes that occur during and after PR:PROJECT_SUMMARY exercise and ultimately to advance the understanding of how physical activity PR:PROJECT_SUMMARY improves and preserves health. Preclinical and clinical studies will examine the PR:PROJECT_SUMMARY systemic effects of endurance and resistance exercise across a range of ages and PR:PROJECT_SUMMARY fitness levels by molecular probing of multiple tissues before and after acute PR:PROJECT_SUMMARY and chronic exercise. This program is the largest targeted NIH investment of PR:PROJECT_SUMMARY funds into the mechanisms of how physical activity improves health and prevents PR:PROJECT_SUMMARY disease. The MoTrPAC program is supported by the NIH Common Fund and is managed PR:PROJECT_SUMMARY by a trans-agency working group representing multiple NIH institutes and PR:PROJECT_SUMMARY centers, led by the NIH Office of Strategic Coordination, National Institute of PR:PROJECT_SUMMARY Arthritis and Musculoskeletal and Skin Diseases, National Institute of Diabetes PR:PROJECT_SUMMARY and Digestive and Kidney Diseases, National Institute on Aging, and National PR:PROJECT_SUMMARY Institute of Biomedical Imaging and Bioengineering. MoTrPAC Steering Committee: PR:PROJECT_SUMMARY Wendy Kohrt, Chair, Russ Tracy, Co-Chair; NIH Program Manager, Concepcion PR:PROJECT_SUMMARY Nierras. Euan Ashley and Matthew Wheeler are the PIs for the Motrpac PR:PROJECT_SUMMARY Bioinformatics / Data Coordination Center. PR:INSTITUTE MoTrPAC PR:LAST_NAME Ashley PR:FIRST_NAME Euan A. PR:ADDRESS 300 Pasteur Dr Rm A265. MC 5319. Stanford CA 94305. USA PR:EMAIL euan@stanford.edu PR:PHONE (650) 498-4900 #STUDY ST:STUDY_TITLE MoTrPAC: Endurance exercise training study in young adult rats, Rat Hippocampus ST:STUDY_TITLE Powder - Untargeted Reversed-Phase 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=20191129-EX00979-A003-IN0028-CS00000MP-01-P.zip SUBJECT_SAMPLE_FACTORS - CS00000MP-02 Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- raw_file=20191129-EX00979-A003-IN0028-CS00000MP-02-P.zip SUBJECT_SAMPLE_FACTORS - CS00000MP-03 Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- 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raw_file=20191129-EX00979-A003-IN0028-S00042176-90578015206-P.zip SUBJECT_SAMPLE_FACTORS 8904857C-2073-4BBA-AC7C-1EC239E5BFF7 90581015206 Group:Training | Timepoint:2 weeks of training | Sex:Female raw_file=20191129-EX00979-A003-IN0028-S00042177-90581015206-P.zip SUBJECT_SAMPLE_FACTORS 1F9BD644-303F-43E7-94BE-FF6654306F5E 90585015206 Group:Training | Timepoint:2 weeks of training | Sex:Female raw_file=20191129-EX00979-A003-IN0028-S00042178-90585015206-P.zip SUBJECT_SAMPLE_FACTORS 0409BED3-F9FE-4C06-9920-74F5E5CA04A3 90587015206 Group:Training | Timepoint:2 weeks of training | Sex:Female raw_file=20191129-EX00979-A003-IN0028-S00042179-90587015206-P.zip #COLLECTION CO:SAMPLE_TYPE Hippocampus #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY See SOP SP:SAMPLEPREP_PROTOCOL_FILENAME MiCAS_SOP002_Sample Preparation and Extraction_v3_20190904.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1290 Infinity II CH:COLUMN_NAME Waters Acquity HSS T3 (100 x 2.1mm, 1.8um) CH:METHODS_FILENAME M004_A1B1_0p45mLmin_20min_MS1_neg_WBsensON.m CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100% methanol; 0.025% formic acid CH:FLOW_GRADIENT Linear ramp from 0% to 100% B from 0-10 minutes, hold 100% B until 17 minutes, CH:FLOW_GRADIENT linear return to 0% B from 17 to 17.1 minutes, hold 0% B until 20 minutes CH:FLOW_RATE 0.45 ml/min CH:COLUMN_TEMPERATURE 55C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_TYPE QTOF MS:INSTRUMENT_NAME Agilent 6545 QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS See SOP protocol MiCAS_SOP004_Data post-processing and QC_v2_20190904.pdf MS:MS_RESULTS_FILE ST002639_AN004311_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 90217015206 90218015206 90222015206 90223015206 90225015206 90227015206 90229015206 90232015206 90237015206 90239015206 90245015206 90248015206 90251015206 90252015206 90254015206 90258015206 90259015206 90265015206 90266015206 90267015206 90280015206 90281015206 90283015206 90289015206 90292015206 90410015206 90412015206 90416015206 90420015206 90421015206 90422015206 90423015206 90426015206 90430015206 90439015206 90441015206 90444015206 90449015206 90450015206 90559015206 90560015206 90564015206 90567015206 90571015206 90576015206 90578015206 90581015206 90585015206 90587015206 CS00000MP-01 CS00000MP-02 CS00000MP-03 CS00000MP-04 CS00000MP-05 CS00000MP-06 CS00000MP-07 CS00000MP-08 CS00000MP-09 CS00000PB-01 CS00000PB-02 CS00000PB-03 CS00000PB-04 CS00000SB-02 CS00000SB-03 CS00000SB-04 CS00000SB-05 CS0000OP0-01 CS0000OP0-02 CS0000OP0-03 CS0000OP0-04 CS0000OP0-05 CS0000OP0-06 CS0000OP0-07 CS000QCMP-01 CS000QCMP-02 CS000QCMP-03 CS000QCMP-04 CS0UMRA01-01 CS0UMRA01-02 CS0UMRA01-03 CS0UMRA01-04 CSMR80012-01 CSMR80012-02 CSMR80012-03 CSMR80012-04 CSMR80013-01 CSMR80013-02 CSMR80013-03 CSMR80013-04 dimethylglycine 56068.6258764726 16881.4512484345 19863.2873732246 17017.6796198168 18618.2350026919 19331.630485733 15178.4029231964 16923.8707190628 15370.820210019 19717.7547980355 17977.8967495499 14637.8669973967 15208.9589389555 16146.9658045423 16101.5290296784 14448.9667643775 14682.6209090255 14607.3715285224 15059.071076419 16016.6775466933 16189.3082492255 14124.1533138819 15145.5442644997 15295.4970981417 17521.8516351333 17785.8887524769 14014.68495971 15282.4498976228 17608.0583674667 17953.6234880103 20274.1405527673 12561.6327628522 15976.2870942834 14929.7172184477 17299.7953237915 16018.2667619462 15383.6320102087 16404.9575120028 15490.9890717098 15295.2302004622 17489.274458147 13546.6795823017 11285.593306758 15177.9028722303 18062.212415617 13898.182352855 16719.8583207012 15278.0756899845 15010.0437766697 16813.6026558941 16198.9712843854 15588.8434276319 16387.9661399909 16476.1518460672 14527.5868004375 15310.5401415746 16521.9997690613 16535.5170442392 nan nan nan nan nan nan nan nan 21435.8026479148 22677.5756060231 21631.970725345 20925.5529595896 21115.2808309868 22334.0605849965 20457.9987524238 15173.3850883965 16020.1035905707 16498.4635261533 16101.8792777528 10330.6245539385 12159.4996702291 13177.9257036509 13036.1934900359 9169.69099065713 102531.554159905 9242.84157083668 9951.52515941313 8319.1147103111 8876.2396309605 8485.62040740325 9416.14881454848 aminobutyrate 14298.4591718717 14845.4081707786 15925.4995030687 15937.4902581161 14769.5618342025 17855.3967114091 17224.4407515489 15002.3344469065 14461.1964900156 18216.1040860802 18887.9264522321 15471.8501926764 14499.127082189 17639.748434117 17766.6553938685 15636.0999633356 15711.5022152037 14151.3461685618 16789.3734029654 14793.9824435835 13580.9688659416 15542.0938569938 17711.0396726688 14989.7045378963 17183.7586333444 15183.508980159 14888.4408336309 15000.6456290284 15163.0067140676 15658.1882121039 17564.4303722871 13842.6389679634 14825.9196420221 15659.3117227909 17142.9759572986 16476.4131610351 15143.7902972234 15528.1686755707 15897.5358867944 15973.8582553809 19127.7503374254 17412.8769657928 13271.300741311 16578.8942646505 17899.7883964214 14664.0720074626 17598.5061129992 16087.7448845036 17422.3876045581 15334.7083059919 16854.5971754819 14303.7855414249 14505.1092140269 16277.4593301045 14655.7935944667 15374.7463066402 17105.9032558411 16068.5162370833 nan nan nan nan nan nan nan nan 4749.30515659027 4653.81891466363 5086.56340021371 5256.44187194 4701.42246395527 4523.20448621195 5297.51468467901 14914.5386305927 16062.453718049 16357.9306091835 17062.223319105 32590.2749276856 35425.429009476 44367.3402931781 42957.4085899179 31681.5747487014 30837.028337247 36779.1588837619 41635.057700501 31144.1700695894 30903.8007236112 33761.1654852984 53777.4218370325 choline 1593369.47702382 1342931.7537154 184981.773219334 442115.261798103 194819.549812737 1320183.40913898 245094.647009488 1574410.29545792 1515793.81069413 1255348.48707785 1167438.40781268 96720.326997402 188675.652364458 1576820.15168223 1153056.09909633 1167795.96378615 1014365.48251879 1129021.04712422 1082231.70749538 1153604.15358539 89898.6214677667 1218923.57529661 136854.768669008 1165879.87710446 992684.531841563 1572348.87452891 1220541.4351772 1352971.18906499 1111148.85832876 1445625.93018494 1219158.43713523 100038.716452616 82965.8553968483 98814.9991079964 998546.266353945 1305751.23415166 1199947.24041026 1215963.47830508 107462.333812738 1382203.27125716 1120132.8283945 133270.072334842 986512.095189347 1242015.98359153 194367.305522977 1193755.78263749 1199007.54188391 80233.8410918151 78050.7055438391 1229747.61148145 134539.919054475 1140471.05629787 217818.389677669 84461.3388118244 1098578.0900013 1101192.03547505 111106.555706624 1132457.42363548 18940.79072 20430.54377 8182.984258 9102.680425 7494.288974 6300.081116 9355.453379 9057.798579 2155689.22553883 358369.281387589 1999042.9858779 319055.008806451 2137812.61207524 314827.831382354 343659.252700147 1165387.51727404 130069.562622662 1079649.54983466 136303.913018747 2034914.26063427 2027220.00238919 1640572.0212624 1683933.56080375 2737279.49502011 2165946.32084302 1562749.39635814 1527761.53025168 1860318.81707956 1739327.51660611 1372053.92474513 1387007.08124067 uracil 1289281.50907608 1090105.9006267 1061620.29601769 1048254.47942441 1171686.36148549 1145976.75516419 1073301.7983976 1057450.88381802 1027246.31555075 1113775.91754572 1076194.05711259 968317.498969313 1145568.09530996 1091856.58263278 1123684.98078243 1056432.89614358 1023048.69152076 1079007.34476388 876433.636604828 987245.025106456 959334.097677721 986697.522920697 1052284.27773139 1033263.00264144 986453.179594064 942976.237015467 994096.852627609 1019426.89741152 887202.427370668 1026558.4104066 1075329.7416598 990302.459848083 859144.322664198 871961.452922152 906357.140958641 1010487.63011207 934305.679824236 972548.403245162 909776.214242447 1024660.90591265 863987.070790637 874508.891546121 857775.146449715 978943.545827582 1059592.88540857 927464.041049897 1035062.90567207 848235.444254405 970911.080958034 920693.614813892 953598.018701689 947533.787756878 938988.302642649 879701.256128738 927779.659329018 919643.945971485 939971.394462939 905348.878478719 nan nan nan nan nan nan nan nan 982211.117085872 979845.782434133 957228.527427441 937815.19819779 945976.291107841 935830.27278566 967222.03476882 783255.159841095 903195.89159603 914368.015478882 926467.683342137 332716.329110222 346087.149076017 340394.365768486 333500.727873481 392169.973737878 397399.323510787 391806.846765052 404819.292533525 455340.257815467 467395.013237173 456109.319018962 456591.482309049 2-acetylpyrrolidine 5012780.20870762 2599968.57898937 1974720.4300817 2137222.79672088 2431633.30106119 3390711.79648352 4433194.71220518 3478149.10416697 3597965.32671957 5298178.75369278 2401129.94828347 1230612.63643995 1167922.32746683 1098789.86755693 1321462.84805025 1587821.23310658 1956000.6243687 3544659.33842105 4363821.4294656 1161893.05255388 1268339.26878298 1255759.44518438 1245417.6706549 1340218.71067524 1348661.89619777 1299421.67357334 4801239.21405428 4740134.49131618 1458990.69946642 1358351.99393234 1281512.65022311 1357244.19727701 1219080.31549477 1522413.51344528 1710955.76023949 3181905.95903806 3032043.23358461 1696470.75674169 1401173.75032905 1541561.23588998 1376849.55438526 1821556.46119911 1582354.24154033 2644447.09748217 6569048.71127815 3255921.51233863 2796640.76864435 2195971.72123963 2180351.3125388 1406827.34292262 1384393.01207593 1362189.75809444 1332318.14108857 1329995.1028708 1374819.23762083 1390527.11381622 1349712.62523432 1323307.66456027 6738422.33 6712009.443 5500146.254 5575908.902 8734.009156 15302.5571 12176.47088 11335.52315 1199090.49563389 1200742.54604361 1249090.8461028 1214608.72950043 1252594.98967644 1233234.38173569 1238754.72189636 1308004.49258676 1298342.66186906 1410246.38097099 1388394.00382401 2990097.95004039 2960702.74846315 3328703.70212131 3299291.04419104 2892004.64289442 3024339.91974033 3275707.04700879 3336838.11682745 6134050.54603616 5967789.11578343 6335310.67511268 6684611.4862891 proline 101152.263269714 87064.5451477458 74767.6167862949 108569.133831592 104777.660228444 77686.390875509 111910.499422421 89852.0222466525 74600.8779981508 111555.008292374 87762.5038457477 119044.44895884 115464.110206994 116422.983130241 107346.855252002 98102.8020662944 101190.693887224 115065.161880507 121925.974875047 94996.2411998914 80077.0340807296 92195.1738551907 108025.366037357 68877.6164970054 113685.974931047 99689.303312534 118577.866304245 103815.192532303 114946.124799498 98415.1995190975 91904.1583861277 79870.3919938354 106866.225876125 105153.080314441 93743.4916808227 93030.2355437774 89570.305167554 125862.5620898 111673.143305194 105524.363440597 100471.076219254 119572.956834062 101669.108013329 122856.513358162 79544.7171531345 103760.086236057 87234.250899051 97647.9676289411 119289.413754783 123679.271797847 124941.731880188 124730.180993582 125713.897601013 134252.545392787 109067.689167647 113500.469772469 140700.139048497 117354.891289259 nan nan nan nan nan nan nan nan 117835.50311769 116324.784086655 144184.081744109 121204.321438851 99770.681747874 120950.896200798 130153.37253978 103055.005002339 129792.860285149 133044.375705621 139498.677042098 347559.961212954 341769.336002745 387053.318240896 384875.502025304 269672.954360138 270121.828380033 292809.207512912 290823.210575366 215112.596406404 218799.722546152 235334.736351694 240549.509771824 valine 1834743.32786441 385472.894999191 469894.621884966 416911.079537061 510180.740071633 488005.573308169 458930.49840876 495816.926104912 450075.333765562 474257.863595662 609894.12084068 406830.365926463 400039.249129953 442838.7419694 403569.717610365 383148.857657898 386060.030114156 447478.515828829 369987.482308251 417690.868454791 437103.926005797 394250.056644349 368018.165965834 413706.267589416 396639.951389089 423766.140299437 356543.006729236 416538.946492743 568539.108312409 440965.79882465 439510.639835788 521380.164470531 398638.287020678 415103.911807575 417613.068168796 426258.858560093 415537.737812994 460600.315734268 436621.549080148 458769.207820797 446330.921047215 413454.250257486 370645.634845691 391972.016447218 412816.423134976 481825.982289868 553269.193337727 415851.001107357 419331.953681342 453657.872311646 445930.784188704 461646.736000682 438835.102734918 459231.801699408 432041.240458278 451607.704798438 439375.035779193 449991.433132137 nan nan nan nan nan nan nan nan 550241.799259477 562949.803039256 517028.395932772 529737.295629626 512292.367080983 550662.686311329 551053.39271915 423945.032024781 437986.1144677 447665.743575986 447994.787589112 185542.436376619 216126.61571958 194457.590947221 191471.347843482 131308.673937194 1656078.24542692 132186.030495269 125253.470275695 139876.67521857 136208.792055807 115909.650196156 137579.528844036 niacinamide 6484985.86426266 4880059.39124729 4936919.68560116 4796826.20859607 5443219.91302887 5110838.29250403 4880058.62224485 4594423.78569196 4163377.93598309 6138614.66672749 4667460.99626407 4672121.86789603 4775297.48968123 5205766.97961125 4360392.74778186 4120667.63461785 4047046.21605808 4933027.12407545 4634758.76598122 4588035.79793928 4832045.71299693 4321792.04895024 4985301.64996029 5111068.2624236 4962054.34879351 4237382.28269523 4479064.19514518 5595201.48655941 4752162.30274393 5469313.05986964 4497774.41767495 4754036.80527939 3962389.18049993 4149861.28380278 4511468.08658187 4209165.36406762 4710576.15498771 5099079.14505275 5889818.56620996 5701161.05335521 4788648.92522729 4544841.74742147 5153069.3032416 4723117.9785892 5312577.31989354 4517731.94772173 5122715.48214569 4299843.81845625 4901387.84819053 4454616.78367375 4408434.314547 4370198.93613002 4481860.76030804 4458839.89348765 4448286.43775333 4449173.92594286 4466345.49295885 4369125.79732171 nan nan nan nan nan nan nan nan 9916848.43909453 10119877.8037759 10150704.985151 10104343.51323 9993537.88584261 9961613.04161783 10182993.183083 4391779.19340235 4462980.66647595 4479709.32271503 4384417.79168167 1914009.8579956 1952216.46974144 1911544.36960628 1885964.10325039 1236449.47452818 1295447.50744463 1281600.1540423 1309779.2511516 944920.158156683 970502.526223952 961290.892030974 957478.331911297 pyroglutamate 1054670.73429482 1064051.14578662 1076615.80845088 971529.91935541 949588.490214672 926184.182931531 831827.902111555 903877.100286043 1061440.9677786 1091620.29942204 921490.92588082 920921.790764405 1080375.13278891 985320.626462545 774499.068390176 1122799.47798885 900461.613025864 1101751.91233711 767837.149112372 1161060.20933061 985326.486464789 967820.800534653 971427.0809485 1073304.57863141 1040751.38437372 1138149.39690984 1040608.07553351 1129801.70435408 1103633.83681031 1129884.19156228 1252950.35787814 875519.732656944 982285.909223199 803763.770356547 1026098.64292996 766754.312870168 1074705.49972877 992268.621839426 922117.20993292 1238889.35497119 417872.587746216 796963.606097041 829956.161250558 1136847.77760778 1207865.5791941 1059675.7736684 1168579.04222531 1156738.2664458 588293.78006701 783419.174967004 782523.129900041 751163.023076603 759003.941598686 788820.781436382 786585.616352057 777100.532290102 801893.31138738 751022.581511888 nan nan nan nan nan nan nan nan 796003.374341282 797814.000796504 799662.271778786 833659.903503228 832414.609775997 853636.015734014 827881.649047038 733646.560456943 777037.229460688 775381.062015682 777563.7829222 9777.18124382679 11071.0771761743 13304.3481931978 12625.7409403109 120848.017069736 118656.571648871 114712.600174439 114247.20964298 8106.11777346064 10358.5619919765 7062.15788283074 8510.79647811932 Isoleucine 206898.816665688 176884.588642497 176702.426557851 145500.238453861 185563.253942086 182887.223305151 176000.626313421 171848.573982459 174853.85927215 177023.069774217 168166.251470942 148171.517166494 188385.742272698 206478.63048917 169563.771551237 164267.379196193 145878.025541621 165944.062843489 146722.770888516 164503.723934825 159744.592413608 154783.01656024 152016.809976748 169783.58894432 155681.670939391 154944.293373576 169405.595955889 154184.123099319 159695.909192861 152644.972075059 165725.932098665 155144.315757874 145344.216106902 130997.267945275 149175.407898954 155958.120965692 148465.378848462 171978.271705364 149231.418093749 184011.059807181 156939.870104483 199568.535832558 152020.480420888 185286.214795049 197520.820029375 173113.740015068 191134.977837488 203641.00669079 186494.138159676 166771.744918886 176504.694342151 169807.137184507 153379.435584179 156050.729216308 159716.90280785 164421.482241233 152465.012811021 169011.953450764 nan nan nan nan nan nan nan nan 47910.8502994801 47692.2817069734 48510.9716373407 44860.6039006009 46365.8075520591 47799.830305722 46831.3853967534 157842.114396984 156670.919438981 160177.16115092 162214.224309136 100918.653132529 89685.6898570254 96843.5162261756 92217.7054933732 107584.99691552 114769.86445854 105011.482670948 110711.540982362 141926.058645804 148878.516056521 128855.241726835 125619.471198151 leucine 307840.746929211 284855.413278012 275853.655547164 245730.799186537 275173.247814609 269237.34986303 264961.77073003 257599.386377719 283434.880298991 290479.873918081 291101.661014601 267580.745723831 294884.497154703 295264.421163498 264434.600895395 255284.55621373 231520.958790507 251861.061501708 244922.664380388 232144.074868545 242796.044937149 244844.634502264 247836.940240047 274804.478740648 260732.176796723 243262.54838806 251060.348450053 269412.307712512 249063.439814358 258791.807734935 272124.029885728 238341.217600939 234065.727175083 217983.90347428 232774.380980711 221823.40613798 244265.527008511 241636.325387993 235177.979681787 297987.825868003 234267.45820465 277194.829416268 241773.508966645 307081.591476485 287000.056903658 281349.425634674 282981.713595211 289322.826425158 266028.631820466 257668.80000298 269911.49205311 263854.825425566 255127.464038508 265263.121772626 263252.606776729 250147.394549143 250667.089444967 251544.620249217 nan nan nan nan nan nan nan nan 71049.8470770089 71557.7320218217 72749.3646093009 70297.3718743817 70461.1685290397 70382.1483657274 73320.9847171398 265736.962040342 252028.122314165 265733.356152692 245492.128877785 138437.662642288 149965.964489611 142759.100053916 142537.74710155 164476.309563186 169059.162284651 163288.95600901 169104.924357783 215535.641768699 199815.225341132 193368.534175043 208979.403305104 leucine+ isoleucine 432027.105211292 455474.671653542 420563.255750645 376890.787198652 434916.278873583 413388.660148382 385881.280853709 402156.433372493 419504.758801695 426245.226165539 392960.798906139 389249.385035607 503320.890841759 415862.335473297 391366.667051106 404468.953105213 350820.422093459 377270.224891043 361129.452920559 412240.034364627 397506.892570376 400060.972384799 361554.222964722 412872.704591302 390902.26730616 412183.20699598 382588.386404938 394207.820989917 390716.350362955 406470.731608721 417083.325914119 374079.980758234 372185.470499035 321094.820388724 361256.53052735 366964.313377597 386589.73613768 398715.124607228 369460.72390169 455417.443221002 340812.820474544 407471.612575863 372166.576597135 465435.022129947 460955.762827393 406268.601661243 468959.881863994 446876.928946564 392261.476970472 351377.584188048 352585.811151607 357380.251101269 350962.423140092 365940.094131401 364330.870495991 364508.415904894 370362.675710383 350738.546162495 nan nan nan nan nan nan nan nan 356915.55468246 347713.736496435 348482.231647994 343220.587374503 339550.542399773 348823.185699255 355697.843550589 352499.310748504 358165.243713502 368759.852086847 354154.895710238 113071.022143023 112096.962899456 102135.838367751 101492.331750969 129804.259326704 127529.5437454 111557.852703217 113547.10728406 149999.468650831 149848.544562615 143367.919385656 139098.117697501 hypoxanthine 12587715.9846237 6432068.87952275 5438967.14719304 6772568.81000132 6826127.28296936 6492451.51339983 7107032.73485059 6605706.09026579 5900895.54762469 7255520.17759796 7978758.4772235 4579415.88257632 7544002.56297654 8235526.53619206 5777964.55969513 4888384.06585466 5156582.4924032 6155307.51745031 5101504.96243198 5692848.98511832 4504330.01969166 5503286.84855024 5674375.77213954 5213360.31408614 4496134.78345139 7187682.17642461 4519065.79462866 6175627.41756485 4285684.4457175 6460506.18312739 7660084.28058727 6597773.80144132 4144951.88607041 4789129.25047426 5071186.96016927 6212530.78781109 5041903.30776138 6019070.07761464 4307013.29606377 8271136.68130817 4197709.41149394 5195649.46080292 4336166.84691989 6942503.26573376 8021701.90852496 4300929.67768692 6421892.03403741 6345366.26187956 6979913.92508126 5610096.96675041 5437507.98569441 5367085.30049663 5398477.53221754 5486811.09768087 5325681.95499168 5414220.13262295 5420963.73017266 5449441.96753735 41230.79778 39206.42468 30026.68314 30383.06141 37387.4258 37716.02467 32180.66045 33894.12165 9159007.63208787 9314482.91165724 9323774.14796724 9309288.16795054 9148827.94072709 9318262.36132496 9487609.58466996 5340106.45583948 5459399.75777305 5424632.27433934 5586583.41675533 1607791.63996337 1675505.53328051 1642957.64894533 1631024.15602234 722851.842210787 759401.560526646 738492.339224637 752970.299740772 1173147.95091134 1192733.99041533 1158765.54136469 1152210.19710821 urocanate 47956.6154537147 23311.5905320683 21692.4374731168 24170.5385999777 26416.7267907258 21659.7474345166 26772.0627725214 24892.5789201112 22982.3903029087 27288.9022370494 33409.2248944892 18504.3371885902 24500.8520063161 27141.6149383402 23085.3745695433 19426.6655730895 19935.3106561156 20801.1748274346 19500.3982169352 18625.347790148 15796.6960487107 21027.0117776809 22911.7588501459 16965.6108284748 17857.6412637622 21780.9503512598 17737.4262609538 21847.5497869442 15376.4475262066 23113.2656267688 27068.083159649 25746.1956792669 16735.1948016077 17124.8027482037 18648.2112400298 22858.7541561886 18551.6639286437 21008.5921638191 17229.2341086495 27334.2924299919 16807.808326282 19970.0159111695 16019.4053368457 25684.4412559229 25326.8013690634 18814.2501373635 23850.5412497981 24724.9271746529 27624.9180636377 22145.6683622396 22474.3057992956 24138.4372000153 22444.3326026476 21740.7826725747 24089.6684914934 23644.6282654268 22816.2320894813 22617.0153674013 nan nan nan nan nan nan nan nan 11122.9087783827 10415.8799522307 11384.0084722942 10811.6426179088 10203.7741242779 10742.1788938807 12020.7728999602 22161.0413617191 21581.3390773837 24851.5738197807 22070.3973509063 14383.2767274382 13927.3977732201 14703.4041469331 15429.8563777562 7974.18359193033 9804.2114622022 8299.25812461273 7543.22283435725 9978.05601175955 11638.8345809238 10630.9104040151 11567.7124099706 spermidine 18896.1990863718 25302.5416115148 16939.8892480678 20474.9991634689 16525.5483556602 14779.851577146 11237.5077426608 20453.7077838459 17295.2280041732 11389.8257313447 5616.25761382706 14225.3866178981 14788.1858102625 8276.53166980502 12794.1566485014 14965.9695098735 11803.7524425349 10158.5163520533 11335.685852025 14431.109737245 11449.9112553853 13669.737731808 15719.6127370991 16095.1615815714 11010.4273468167 10593.6345538808 17240.1095448968 11742.6323015782 13954.2663382925 9354.28918256451 20715.3052695411 13975.7684946957 11919.0737720668 6827.16573432942 11550.1961810957 12662.1357535973 15011.2202462757 9630.66667899848 6285.41757880671 10431.0882521201 9795.60432155871 11548.108586704 9550.02029546573 17040.1200416694 6880.32230146281 13677.9951137419 12844.2975208742 12670.4278720018 5037.65759681975 12711.0708642651 14062.2615504612 13786.8522144449 12845.1752096118 12525.5323492275 12811.3243377544 11952.2627682028 11803.2618951044 11371.7206589051 nan nan nan nan nan nan nan nan 16965.1944559128 14922.1948497031 14960.114132212 14662.4600470853 15783.2803836937 15282.1473889276 15202.1030904005 13594.4624173472 13036.5430559645 13473.2681682955 12450.7270222631 447.930823775783 305.455490391081 559.187071872438 557.825989688384 1383.92891125711 1502.75025177383 544.934875561368 974.812640553153 359.62263564023 509.459917101094 nan 120.13435704444 glutamine 649382.691112893 156546.060840826 157406.180759529 166253.872935975 166514.064362756 152052.42212006 174266.659205298 165776.650512419 177292.199977613 176204.112783947 179782.922520714 171474.820186619 162091.238268235 176751.440691429 149923.993623307 169803.084022323 165213.322523687 142187.936628541 172034.264321476 159808.690732359 177887.913413766 149938.1007354 183294.049532469 171267.258149779 173092.602976074 165378.334187592 145308.569935718 175044.971940198 189730.361146139 171341.116559298 208314.318462373 156840.926460911 156320.385725205 159197.927329721 183149.153394342 179536.921019601 174786.48908164 185730.054044975 194896.789872332 179064.456375207 178166.118246298 189514.183918707 149825.204537157 162387.457796944 163199.434607151 108864.327603566 172441.432759992 164114.402427668 162230.560406112 157866.083295766 148172.155959758 150025.788582661 153350.276744067 161073.326838757 156287.352130479 155467.072125122 147818.089242786 159598.293070648 nan nan nan nan nan nan nan nan 228169.825295707 233462.42407032 227278.98218264 235390.933116774 233471.689357239 235391.888298134 238291.159495781 143034.591525778 154337.226304168 152654.873626922 147594.868323339 20834.2799537579 23943.9884735908 23134.6708987022 22454.2614063306 14212.8539214559 182389.795609926 12355.2187193237 12516.1765494527 9299.06555858042 9622.59638052955 8205.74884580799 9261.4038423698 methionine 87703.0095561653 70224.3163758833 72351.2778988803 77102.2573883171 86728.3365768468 83272.7712696025 99955.8361817755 75392.1353465474 86291.3710530757 83034.4580589858 92716.193156257 79362.4066852435 71816.7079783712 80759.962834935 81667.2533004601 75516.3970544861 77560.1772242741 89740.8690646252 90593.0425125863 74902.703152761 72103.8731165509 90642.3047319194 82558.0714352377 84207.2692289135 73633.8626719596 84846.3451670052 84666.5811192158 91922.8447656937 85747.5417592192 83655.772213606 89108.2023722345 100566.712773275 84603.3298093434 81336.6063520313 75404.206710757 108108.834539941 82594.9735668484 90565.1625413212 92441.0032070035 76636.3383202062 104708.298734386 85763.7559099766 86826.5477865215 89689.4563446847 85213.0683376922 85175.9249526558 86819.6734063171 91065.4889090158 120105.399353069 100842.037020228 97204.8983719932 97421.6140643833 98193.3667471431 100301.100913724 101070.894110577 97236.7736607758 98172.2512061776 99776.8411527087 nan nan nan nan nan nan nan nan 101708.026805094 107543.893973 107321.572070655 106125.177251941 107446.536265478 104696.025961297 107640.856435946 97049.6229331584 97838.1080702164 97250.758083524 97567.2977896539 32983.3807962943 32728.6634445054 29985.9795531652 30840.8648739089 61190.4583558734 56650.5183049046 58820.9793641759 59184.9294684945 36630.4566399521 41714.9902432777 35588.9583818446 36603.2417070211 guanine 3264346.01242343 3610425.95709856 3883143.3919073 3575211.46739365 4056529.85309996 4219398.15328201 4075485.25088481 3522213.09193742 3796539.55711251 3768025.37436761 4535545.02224408 4239318.44757454 4651886.62014108 4015102.32478016 5490779.08833497 4457640.71730576 5535728.30611927 4217760.72997268 4705592.14400736 4345998.87088296 4091080.02120917 4624886.40423202 3975159.26589778 4478322.60481658 4458562.18412911 3994376.17137485 4508951.10387254 4335003.50332932 5140640.84984583 4290523.88637821 4309037.03976172 4563037.49707957 3737054.05961986 4167622.0521026 3543054.00172427 4798114.46877488 3900293.45216696 4354148.03862474 4110588.04142565 4009042.41343917 4674386.77757368 5083265.72664246 4721316.58068683 4756497.62980075 3968901.1123263 4151473.49075614 5216572.49075127 4777139.15507027 5091130.48571566 4824077.26213151 4265742.98930539 4472475.36859478 4569917.85381541 4598119.491617 4712084.1048588 4335023.59775682 4281220.14855873 4428808.99219329 nan nan nan nan nan nan nan nan 2965405.38831103 2921399.94621655 3070522.99935677 3269174.97919072 3159004.4709538 3266873.17092726 2967891.09108471 4208229.72923508 4571698.72298608 4255381.52546355 4263400.35148213 215079.348627651 218626.493073596 204483.911330415 213505.007561829 148621.209072569 126628.247623488 134038.505504303 124829.132930894 84724.0788352422 87477.2569663012 92477.8626504445 77796.6060534114 S-allylcysteine 257332.374548883 339609.047572218 343181.056260054 473780.162675954 426961.784736117 372500.550264808 467620.472427237 500069.118048835 371794.749103725 310461.485477862 462442.75225154 422710.121030537 448291.895881671 424861.671922871 460759.343448366 279349.819699022 366365.217302698 335375.711042113 423957.961612216 216422.953567973 339495.858358339 402891.639369362 334095.503048871 399884.575806779 337842.588602246 345018.188687178 360993.180529782 345014.994780479 339958.979085571 406019.680575122 168771.14352193 360143.179891067 332178.770119024 309005.184977802 286270.898715659 309477.064119375 207378.163409898 283227.583604099 238372.951935093 122623.531612149 202381.43277273 252899.350172401 255133.069846237 276675.612657986 198810.668075568 205152.702020616 189191.035438347 163842.184843094 138292.281960432 311141.582705648 274790.092223748 258319.35356335 269199.576244186 249647.492794467 250775.558106335 235230.035648463 240245.73103406 240110.447163824 nan nan nan nan nan nan nan nan 37685.3251283439 36345.0729293999 35988.6776616457 33821.0314474475 32638.7955948916 32283.488410176 31237.3602951606 292901.185472687 260369.922986325 256245.170248589 228846.329725944 77181.5012028928 79962.2206568364 62939.619281964 68261.4986826521 133268.02952678 135976.716643488 119318.798496899 120111.03259037 68012.7361935502 65405.8954821067 61082.6174749611 68696.9992416807 phenylalanine 469321.49247139 378809.126913511 380131.414501407 343434.443883645 378482.906448016 368540.978971301 406719.232384528 364209.778420918 369778.19615473 404854.17766251 375142.284625934 330559.522975636 295689.917475717 376440.24611343 333937.873743315 340519.321018735 322325.43649791 359899.472720166 311254.090935888 312461.587331179 344293.769103322 343610.170380608 385936.460028784 389161.635439777 355279.504506628 307246.133572396 385955.36137048 344546.200746315 360173.833601532 369825.751501001 390950.027742067 382554.927563954 333889.498230981 348101.440876147 347253.074984725 357893.825586028 333923.438145001 365410.780247916 355395.307542936 353126.673737004 368062.514564082 350509.434387652 332850.790823651 381845.788660769 381081.13426562 378206.824969482 380304.715251545 403848.604336265 344919.129145263 358541.770789705 362306.598444299 373002.1183646 355789.826880574 362440.04911637 378299.824213366 352767.366895047 351531.026650494 356445.292884931 nan nan nan nan nan nan nan nan 129937.483524935 133873.133651134 138207.8551114 134697.682280808 133246.708900862 134368.708467413 135211.49445467 354830.294595533 343585.727036075 361137.527686875 372100.202861697 419514.780958667 401754.513809408 429418.57175058 429636.471366165 554705.265753735 580678.284230999 573725.76373009 556951.206284001 535749.087444368 506859.252544334 514126.140517276 523137.82269045 N-acetylaspartate 817475.95340855 857930.983326897 836674.990776993 846659.879264228 786739.348656715 799141.940271316 835086.819304824 962329.36901 830328.636846641 914923.611271999 861115.739903223 875785.482739366 860537.883178147 809023.69631911 863858.49700872 761008.293701477 787840.752883754 734002.929617529 932885.790951815 770318.218722288 773356.463022851 880808.649819452 879070.086425692 875345.484726317 844999.145145088 794576.702632642 790972.990052177 919182.018584907 800830.504017045 968250.442996574 850933.069576495 901197.386467781 907182.349190544 921022.11794062 801376.255474716 837028.486536256 891093.14879337 853801.477206547 788569.732636136 839792.504628483 933303.486150329 873777.861345169 905137.899180338 804697.560155113 780696.109803021 776745.900908329 822828.547900551 820269.151725238 923910.59990745 947070.255536153 909139.761074274 941102.409638927 893657.9640562 946140.02768124 952524.673687838 937527.248108467 914535.677209345 963899.559514651 nan nan nan nan nan nan nan nan 1022787.87885311 1009975.31755445 1003915.67094441 1002657.43930248 1019215.33665474 1003468.16014746 1086382.3870829 939019.294189029 858218.510425394 913852.829809707 957961.112044241 4682.21623559911 5438.14138099265 5986.75138429701 5925.07276823275 3169.77133238711 2674.71082317456 3101.79294586853 3632.02248639621 3824.53250947574 3186.7565868681 4748.06392843212 5072.31018033685 glucose 35057.1290379403 33954.6513389396 35251.2546165007 35645.8927533021 39794.6660737149 35251.4956776118 36279.2346670069 39390.0579424183 36909.9364822987 38354.2957319124 36091.1686063587 35283.0464625731 38611.4140848766 37578.305910524 35648.1842223843 32805.8626985773 33238.8834593804 37233.0493548687 33722.9125050098 37811.3388991823 33911.225470548 40190.7120257396 37351.8286959799 35001.0034083995 41691.6581386406 40126.5745198198 36347.1803363463 33861.2312948909 35021.3805922249 41962.2871669086 42273.3462580304 37482.515919759 38067.6957254545 35981.0340286527 33446.15568555 36063.859995239 36282.0185684524 36502.508075486 38613.564164011 39589.9080815482 32942.7347071505 34284.5075094784 32108.2158718525 36177.9163316904 38087.9454201151 33242.6547458361 38185.2381489498 39605.9112726362 35824.2207843443 38286.7961780142 35529.4934993051 37491.6986638708 37057.6442430824 36721.0313495462 36979.2959497459 36193.5666128224 35879.7914354618 38692.8906718373 nan nan nan nan nan nan nan nan 37784.3665399666 37793.3137732981 38289.1152812645 38844.2399362242 39810.8820790622 38470.258234732 43243.2382083672 37633.1930665281 36700.7996353379 37972.3675956062 40235.7033374578 12716.0607654096 10670.0681786628 13455.4124283265 14188.8648467111 25601.6939428154 25525.6195650463 21245.0137064542 22476.7748779663 18136.8230729096 19626.9720372625 20232.2804106467 20619.7141806245 Car(2:0) 3231992.505125 3684090.15994586 3840662.62977372 3495080.5283596 3972228.85676799 3482309.33075489 3963422.07894066 4072592.49924858 3616969.43335559 3558052.97902202 3165554.34327442 2918808.2487209 3064438.32213495 3112108.08406424 2907495.68061277 2800633.12021839 2593287.51736493 3363771.88120803 2799069.68031433 2763524.03918784 3480473.22187142 3847034.83758131 3492872.41906387 3901259.23005447 3628469.9425305 3183331.35707951 2715057.54449921 2867627.45790527 2750672.61416077 4044087.53222921 3849388.28734796 3708456.12534896 3732494.9558589 3652905.59672375 3590622.38598328 3919118.85220955 3541573.62038092 3651593.65816272 3393898.46744143 2987680.34824185 2910264.65347996 2878092.4753004 2711440.1374129 2765223.03700566 3028285.39787702 2858425.84066195 3038589.3640255 2852755.40641532 3099811.95024587 3129714.94218124 3066876.71389233 3000196.81522887 3081179.1673168 2873048.62058879 3134361.62680869 2815368.55720925 3100176.5106254 2965479.41345561 nan nan nan nan nan nan nan nan 2882073.73438591 2829218.33571106 2730039.08172439 2977477.05620411 2913049.45839055 2705941.04008829 3008762.98085551 3056627.02020442 3204546.57334826 3139305.78334355 3116139.71003642 1691328.57127011 1692648.86916654 1690581.8441863 1576356.76148626 2142307.4406219 2191345.21216194 2017168.75303274 2069996.94743342 2566097.73741032 2468758.52275418 2384139.17336043 2452820.31187099 tryptophan 297168.521643682 274341.757846116 299397.579812286 204902.525367267 263225.620691303 251214.598384103 281765.387333514 276154.424583526 273141.386588623 266925.03506452 272051.728352572 292767.362300829 262596.118003746 279704.521987842 221776.095960417 227276.915843695 221816.046990595 280870.845156124 195301.164988099 266358.955738179 266161.522987936 245712.573625191 220611.185772612 236859.281734475 217699.007260005 260602.161609699 220460.952916617 223136.203171197 269349.815980545 306539.895588789 257627.076679993 206256.88083691 201249.199416937 220775.666144125 209528.239547996 230923.390380766 227015.425100434 212056.388714017 224092.145409568 278323.957750994 234120.617019851 264173.151543627 205293.972570024 283800.88413336 315474.234762722 289140.507733406 329059.912662114 286887.031013572 251429.253921566 227586.901231282 231949.761394505 239336.88642343 226221.412884314 231721.298895243 233048.720467052 233197.915896552 229311.704649813 218327.291563744 nan nan nan nan nan nan nan nan 444902.346681104 446038.053653235 420064.130439625 415203.900793955 444568.339153892 429605.621514103 432687.034039774 243805.348520122 223228.552756381 227774.804585574 235910.625511741 119938.736949515 118439.479814432 126372.454931987 124812.007648282 273116.262869286 267607.322377289 261106.462438664 267015.620144131 184694.774304088 179466.452701998 189287.583046628 210198.927905683 kynurenine 7772.16243061728 12974.1412896687 7399.17242607283 19597.6350224863 10003.56224228 5365.15942977908 11571.2417847856 9720.62933793832 8613.11797475391 11110.9677440063 7083.02584274431 6691.99147616131 7557.34421394705 8668.6416056996 4267.03806166041 7514.94652882716 8639.88063474826 5573.98872632771 5146.53328296874 7150.17421117761 9558.40694961079 8558.03427574606 7351.87762409234 4735.02645090468 4996.78880764357 7180.35802261734 5854.47755948166 8506.72664474215 7327.62980253792 5329.73532695373 8786.65162121925 11126.8187749545 7143.0728683458 5845.96641934629 8546.22953663172 8674.6435057064 10565.5945885216 5630.43572791022 8799.0000450143 5790.57803328793 6974.26425173638 6644.26649417299 5253.72723443328 9591.80611688208 7103.70251369578 12006.9025012979 9285.03462508215 9171.00820071963 4436.36250226034 7452.16399573143 11033.6084636006 9040.2595056105 7180.97083417946 10426.4031179673 9494.23018052003 8782.83484477138 8009.35261102959 8120.32106465442 nan nan nan nan nan nan nan nan 11312.7081250096 9349.15505005517 10558.5679697848 14719.2182729423 12497.5805789491 14802.5961005006 12945.9369791097 17665.2009900614 7260.20888157076 10944.3367441154 7226.60430894928 18176.9197721023 18232.8752071826 15873.7530835897 14882.2676546395 4900.96872839177 4550.62932400343 3748.09030907531 3581.17086159922 6475.06554077295 5973.76037146091 5830.41009874785 5744.73325335333 FA(12:0-NH2) 11643.6864763301 6044.5049433588 3869.27282384633 8458.33701187217 1987.63217234693 4137.17811528756 2008.99934355754 32399.0540747877 4856.1464436116 4058.79570786552 17757.591405918 5998.13405772238 8687.090485115 2075.35751217829 24178.634553537 30909.6138592257 9671.4928066913 2959.99488877974 8315.01127211596 7226.58133064042 6625.58907530247 11854.839865571 57004.306489866 16137.6701354091 18416.2621567361 6909.74202341057 5115.15605929843 10432.4662429287 10086.1264608119 5191.02530354258 7787.96240488265 10572.4277987384 4332.28591744121 67313.6689421546 12816.8595888747 15009.5930522219 16824.4670761505 10093.6080547184 8418.15327755647 12190.3926019662 14428.1136332431 3296.49151598764 11354.6950212178 4076.50271270517 11770.2541297364 5203.42062158457 5323.06692059273 5364.77479916128 3647.46238499342 13286.3047837651 15845.8922527226 14309.8647490774 15627.6434818544 14288.4185891833 15985.0055310066 14839.7809010058 14934.9369129893 15697.5785380861 nan nan nan nan nan nan nan nan 11667.3709173949 14095.6774737625 11836.7521391865 11568.8019107347 11130.115047843 11366.7045440248 11677.3370809972 15428.6835185764 13477.0779940283 14208.7191238285 14923.5426152124 10432.9535565158 10764.1841859188 9521.17928382258 9523.834307736 7102.02482784361 5707.52582929657 5093.11187355387 4119.27932781317 5878.05203580579 5360.26367355871 3770.525186572 5148.40929073433 Car(3:0) 972655.883584753 1153712.64519899 1112645.09835462 997657.645298073 1182863.36691037 1053957.19155312 1029954.23312185 1048189.8066875 949286.302499839 997665.207465607 899548.270138219 687527.111267278 921806.555712213 762389.798525597 849709.689871157 837728.640874983 739126.898881709 757323.056276613 562654.463699911 684427.540263975 896427.913305836 1006658.41945736 936946.202338459 1087133.63702923 895581.002003477 815466.813001078 750341.184048917 775286.330905389 701974.173216222 1093115.34193676 1176723.21665253 1039187.68560179 909970.859647868 889910.350206196 875286.871996144 991071.368120197 885934.236500752 805605.25155762 765632.439429678 642441.269474913 637071.842804986 641497.655457213 604416.006826589 591069.897019569 735959.816700284 646381.080868934 777105.876908828 675774.80928527 679011.456566522 799712.691781002 786403.732790909 765588.171259782 779130.882114403 787250.41380631 786919.094743605 786769.345660329 782766.985142407 760997.120437162 nan nan nan nan nan nan nan nan 598432.278336199 585809.972289803 585348.361515356 592315.881138396 582231.48091855 574251.262532171 591412.112075458 778367.723206401 797955.754116382 795159.583804279 773293.862451505 450891.381903899 441217.122413599 431799.686069678 432804.94972906 295854.421774016 301515.310817968 288502.098372541 285692.948481914 346142.49086139 338900.465692031 347977.354143277 341468.119272141 pantothenate 1868060.59761753 1645778.97434759 1677784.64638855 1507911.33068919 1478261.83675472 1864164.97538225 1798279.81731635 1814791.73406405 2148488.72311851 1970860.41064734 1305772.45001338 1257612.1964697 1287869.5581281 1224887.77792353 1258595.02813652 1047621.39163486 992597.70268899 1243218.27953494 1058327.18467565 1203147.23723559 1915245.95568026 1727699.1736565 1475068.99493544 1687784.62300877 1841331.75520102 1275374.50276606 1251694.78694608 1224031.26257416 1321324.30331306 1778147.05475887 1872093.17363281 1554587.38294507 1629235.27089449 1396002.3075301 1627772.97756466 1875368.30825274 1500049.16650711 1817728.00917646 1849260.32494878 1374348.02124962 1163980.58325244 1056871.83999583 1235531.0387355 1360262.51695694 1533678.36704132 1465162.71129791 1273146.70080884 1251452.36969247 1064397.71210376 1446352.3837658 1456782.46190607 1448873.24924505 1432167.8964258 1488172.68127055 1458826.36740809 1435656.24587309 1422064.27859705 1397822.27351168 nan nan nan nan nan nan nan nan 1888215.20004879 1927466.00523792 1915684.59359577 1875250.71671148 1873579.4332668 1873852.60465567 1895624.87495455 1452734.04811859 1454443.3619257 1423673.4494031 1425024.57278755 1832119.76510709 1803608.67429379 1775083.39270353 1770687.58005689 670092.823432324 670989.789163889 615100.563851102 628660.464048333 477653.901314908 478032.72387507 446078.31344837 448410.497925716 diethylphthalate 112366.137345878 39445.2114820975 31234.2047768083 95761.1421525883 102542.544627736 51876.7615024059 34656.2440991932 186801.055554635 122020.845077893 28612.7681047528 26975.6609460233 64847.2515834422 52427.2741557485 299961.973893861 34856.1560708073 38687.5036920849 56742.4310088579 56996.9607850253 28678.6097854683 28979.8911774042 129189.563051515 84057.9634675491 39275.1288739768 31655.8136805663 47178.2102539235 52240.5071397483 74246.1760254103 119934.772655828 27435.9669434582 152270.684815663 59171.4308221592 56613.4795034754 66599.0108637336 64598.7283398931 151212.569935654 32426.3274951143 83072.9997463327 35945.157916309 29058.1805354849 90726.3964044902 102244.442487511 109636.014067394 61482.8038186904 70585.229413915 55827.0193516794 37046.3461359416 64231.8893771568 55365.503856711 166704.851899808 84607.1098524658 89676.4187981851 82729.1095702223 87029.9383523656 81914.9903192917 85252.3102230803 81702.1449185536 83423.2051356822 82796.8211352373 82821.3373 75978.82906 81959.5223 91321.97661 50795.23799 48181.74069 36662.51505 38185.17091 39856.2327418996 39106.7445046263 45926.2129215683 40753.1553014851 44266.9409658676 43188.0470277338 42498.9812396446 84703.9985126822 85434.3628578003 87239.6736184872 84678.4001234449 11916.0511837757 14079.3520863143 18241.7947214878 18885.2479352407 13594.0344432565 13219.3625424812 18302.1622656067 28357.3224079215 12460.4235312773 16856.8251669542 19031.9055369805 18583.7718271064 Leu-Pro 124136.185129328 117234.585910182 118486.881883131 113000.36473798 126414.189680146 113674.333190539 120035.476752343 125523.156110004 131186.618871677 126776.051362077 118276.497670293 124768.113559571 132918.872776495 132747.306250821 125705.037881832 124594.739122492 123894.6620841 130042.637822551 110643.654856575 120546.954495446 109692.236631828 123416.284217666 118674.702834683 125525.345604776 138845.27275147 125521.726997943 131730.666409327 124162.474924203 123412.347281922 122916.549813955 112822.86890726 122608.594582718 122550.548087007 102410.921884675 109100.361911019 117791.831273254 125545.030124784 128540.165661565 111549.959593765 127045.426662007 107867.122491452 119720.019003082 127698.017242668 143421.068965876 132642.206947558 129941.421089514 137763.863119952 133391.872247674 121679.037318087 112904.47337564 108759.328638783 117840.455754468 119404.204510915 102292.071424866 116679.394727392 108714.386763098 107759.309516542 115382.333632179 nan nan nan nan nan nan nan nan 129829.666476109 119209.125554868 123895.652702106 142472.729549093 129199.958162384 142404.815577655 142390.809848257 104868.981588304 119909.36717947 120708.74262895 104951.784065452 182432.179630988 195648.718232668 192611.843815558 188822.116939265 108704.867007464 92698.7850620472 105701.164331686 102123.107581187 108963.879784593 120032.727070079 122223.515014125 119739.637756728 Ile-Pro 126984.296039975 130235.737361946 130213.392147583 123783.249441681 131629.677129379 123496.773708457 115331.541918604 124170.364265135 127829.705162316 143186.153208861 111792.775931822 125650.592549736 127099.315696529 127205.851719826 121037.089791411 121738.40428572 119244.626126869 134280.941312348 108674.276426144 123661.909745169 123317.375534259 125517.876098359 121950.340887352 132039.989315907 129142.19481398 127252.254125647 140544.48583191 141522.349739635 137417.432387272 133093.756959946 139925.735232307 121297.564583802 126276.599936342 116118.658470126 117847.949681202 114905.235017313 132809.166947619 129297.061371374 117391.245510333 120751.334396345 107962.922178265 117309.448960399 127612.823972844 141303.465292778 126740.519820192 161212.743212043 131492.839250372 133639.75707427 113815.918256256 129748.391227754 126444.005804379 127130.531108403 129992.673742229 139594.992320267 129965.196829896 132988.795162338 137331.241240597 124438.931053031 nan nan nan nan nan nan nan nan 143153.553242424 147295.58228553 153553.867448967 149271.620982707 151110.018111737 152719.060325341 158657.755522068 127267.336945285 126508.130663856 129404.630668539 133468.722779808 201497.253517574 196150.033794282 213785.812334926 206471.318393608 108110.920320895 108466.649984418 107103.574706478 108991.477435562 127971.226661742 125359.680114325 116853.337756657 122516.089180979 Ile-Val 19620.9647682585 19609.0429410784 21148.0054168971 20022.6538118129 27612.8550909158 22344.9049373623 22275.02696901 20741.0274264299 21699.9473887901 22487.9050171508 21803.8031908859 18231.7365355424 19240.3935154211 20113.4334514099 17520.3869407729 18598.7142229171 19739.2568465413 19494.1790573531 18330.4569074878 22661.3475145979 22332.4245470565 19966.6550027847 20333.772256668 21801.1168087237 20135.6099108693 23175.0325815655 20895.3498595092 21467.9826780148 27809.2755886869 23564.8335167836 20459.764571946 20305.7314132697 20413.1634319409 18701.3408089072 23316.3261164307 21172.8739833768 22861.7265149474 25837.7080906623 23756.1750972924 22687.8815338532 18235.2834753538 15088.2334406837 21516.5186579123 24456.0071327372 23370.2095702046 26089.083339712 20240.5974776387 22012.6921497704 19859.4520193302 17698.8547252881 18206.2733774201 16995.718141059 16195.2207721832 18009.1353336369 16010.9814182716 18030.7184590143 16311.4909361574 17316.6068903678 nan nan nan nan nan nan nan nan 31537.9826136145 31783.2856802624 29833.5737499739 29880.4026233739 28064.3531911251 25862.008202305 26584.9778429494 16386.0548766179 17702.5496577555 17178.7805113581 17254.5331914107 3103.28460524093 3317.84787326302 3014.13673542449 3675.09002339855 3321.08598712036 3684.73557459945 2961.15471287111 3247.15166218492 3591.82051365675 3882.16792580843 4269.68696314391 3753.3272202153 Car(3:0, 2-CH3) 93250.7852667316 108460.446695489 135494.317195005 125272.231364641 160128.459634909 95207.4001649101 136148.511677111 182953.34896468 145289.452998081 163987.801185961 187243.943633014 150609.022068219 143838.949948828 123592.938311376 107521.380731283 148782.557759532 102090.039254379 171342.894441839 163034.69581804 132211.193634352 161893.032592521 188421.699428921 139301.290069804 188234.943522282 128377.965675359 184832.137258823 144265.666305785 115976.382249496 121577.110133005 170463.629315255 192497.018221204 188118.746167012 157412.809034413 182150.427746434 148232.79693985 166433.028825538 159619.049344726 140641.009168431 128906.437919512 82391.8022164533 113836.808085738 180897.164862672 125444.09909388 109121.67616205 163795.892774839 140542.56967035 197538.104543875 140911.20338483 159694.029547841 182006.541622721 193683.589094671 185920.6515558 192115.223804787 181099.290484965 191193.263182788 183095.305422853 192338.793977736 197967.873426859 nan nan nan nan nan nan nan nan 393475.240000928 382591.411181898 410659.933134268 390127.391695726 370769.101766329 384836.262747474 400614.504540366 194851.591413306 193878.014966926 197150.455011334 191720.934082995 205827.73487304 213021.395807485 218985.366614871 211501.557993455 1326568.35891996 1341328.22535485 1383172.09621898 1381447.07747033 392644.481407919 378031.871933674 425630.68600676 421520.938819918 Car(4:0) 1080683.83431122 1351160.62523859 1367697.70772583 1316105.13586901 1468702.57037739 1202039.26394448 1316731.17730136 1519091.14441261 1419298.72188279 1433835.34973063 1127553.54975315 1172022.82622201 1200544.31947845 1153687.19009338 1004168.36027984 1275273.41490738 998143.483550087 1318309.52966355 1187703.86583868 1106791.64170319 1424058.17489316 1637703.76321416 1303635.99498678 1537467.69888406 1703557.64219784 1417142.21675427 1371692.05176753 1272468.64332393 1221684.27971281 1551352.50726301 1531706.6040027 1709929.03899123 1450089.34604924 1383391.57746048 1279761.29926553 1452363.64948072 1435755.58417182 1323932.46609285 1239810.83555638 947367.98564467 1059113.2839697 1266267.48814043 1104139.12045363 1322306.6564226 1151029.84903158 1199984.42169198 1444549.76906805 1205701.0515193 1263535.47423676 1332589.55995621 1325458.1241914 1302752.97711971 1309629.96512104 1309754.16367575 1282313.52079026 1299835.99658937 1279897.58036145 1262064.57415562 nan nan nan nan nan nan nan nan 1425893.96296624 1432131.39345478 1422334.98943538 1419605.97340382 1399398.60889027 1393270.15297849 1418687.4241683 1309069.60520298 1329083.25966086 1311516.47403843 1280314.09959734 1389440.7474426 1418404.17179268 1352926.3951221 1337088.67284158 1850381.54747736 1805381.69767621 1782241.76135691 1790491.89717288 1117917.74930356 1157159.61728032 1092779.75139739 1076187.89022046 cytidine 80716.7450381402 62312.765546825 57435.5523242537 61588.3976443055 70771.6452548241 68953.0307152822 64686.5826547506 63055.2795124043 57015.9155503049 73168.226777026 71048.0000443243 54388.2867544144 80613.3701429183 80827.1390396497 63260.4141848385 66548.6581485923 62882.0734963135 62169.0259910404 60796.3729739034 61051.8248210588 55898.1764862939 59911.9476606654 65075.5250017932 59412.5957406456 59553.6740796958 71485.0143299343 61550.1238639968 68387.9439418522 58031.8738828484 70783.0003338367 83974.9827660345 66017.1262582199 59294.6634947906 62094.5716235428 53161.5285335327 60517.9789770223 60005.5413095688 60016.4056728819 52086.4201760361 63563.8601793295 56831.9105675856 59186.3804617498 55795.943509102 57679.5970100086 71769.9131446459 63177.5248550424 66985.9223335716 64951.9991797906 67461.4734101512 59711.4783380359 56186.5056153683 58467.6606604788 60025.527984176 59907.7147395355 56044.5083207989 59462.4769936392 60796.1772926404 61872.373275637 nan nan nan nan nan nan nan nan 64995.584485122 75897.1359548521 66096.2774868456 70596.1960824608 69942.6028552613 71631.9131786281 70568.1891403078 55835.1281923268 56449.6209792479 59272.231576668 59164.3709137273 21365.6912888451 22364.308301378 23864.0208722908 24215.3449330173 23509.7829662944 26667.4535831421 25995.7662773875 25468.4633174016 39470.7480362721 40527.3272676428 42895.4542837903 41459.5460561228 Car(5:1) 15473.5787627187 13253.0998922097 13876.8651462109 13895.2339915255 11456.4347588276 13049.6840048262 17536.8900633138 19062.7038479483 16761.0048922864 16296.0802436675 16815.3872969745 13708.7085475565 16893.6592562586 17007.1233633913 17122.448030831 13645.3474319274 13620.9332882134 14273.9342871783 14664.9168316796 10673.2579985683 12858.5546211261 16651.2752079328 13590.5606462545 17956.3893140579 14775.2889543638 14149.090333279 11994.7569142807 15169.1744688669 13363.291682915 16333.4841775492 14881.039600892 15233.6114387476 14648.9643651692 13924.7866303657 11733.3400940968 17660.1629784927 13896.7067338992 16112.5403840149 11765.0207563878 12795.9974069279 11236.8630197222 12978.3276994494 12234.1149978045 13195.7964551286 13798.8199151545 11596.4337293227 19641.5200659252 13543.541171492 18021.5817481256 12559.7793673262 10986.33254484 11965.2611418762 12440.8226618413 12927.5836708852 13106.2345464247 14167.7050592779 11489.4897863562 12221.4751636871 nan nan nan nan nan nan nan nan 9426.62331446657 8665.55141000189 9722.09386215398 8090.23103157188 9757.48540234471 9787.46015971144 8718.91589588428 12063.2629914423 12706.8112359405 11081.5611074107 11216.9809735219 2005.82233930939 1845.83743665584 1716.87201258069 2036.75091608598 2778.3410525214 3096.00327172834 2550.28975719553 2498.5721772633 1577.29977545081 1738.84673245905 2327.50169612218 1968.19482970557 N-undecanoylglycine 203968.47006753 48532.3763979107 36236.4973177638 51180.6455731852 41451.3503082066 145515.202504076 36133.0728149052 104550.930127793 38446.6108891256 105656.57170106 83392.4165679471 73935.8859277082 71278.7306534645 45514.9392901321 156064.348167098 130813.268296421 66278.3859014795 96671.4050727157 54984.2236504127 77389.9467887017 45871.2336177705 82968.0966270496 275024.994804026 112782.101778327 72396.4217606145 69885.3734216976 83212.7291177803 72468.9670572186 62981.4768854102 51803.76182472 69820.627824223 73962.9939426668 76229.6638117792 467882.6936523 77799.1144504413 60303.8059697043 87871.7200560601 77899.1478727861 57767.1601375167 75229.6049794188 92749.9623291266 43706.3775818349 127561.586010361 49381.6960367629 63847.7401035859 148201.169173482 50368.706769263 44569.847788598 55076.7656750408 381712.770543 362117.680323878 384740.031920814 388608.48688806 382104.560689629 389252.881770954 386966.170577616 382894.605494934 383990.866407606 106484.6481 107376.8578 6474.077228 26301.69602 33832.44385 31158.72665 16898.10674 23632.05817 235712.284873092 256090.649913152 257488.525229738 260109.712394388 259600.70228113 256274.760587201 256697.642171563 375339.43386076 381496.933073515 388887.497845293 387272.137319818 95286.0178375583 100870.073835297 107999.336824707 108622.300012138 3099.60247867161 15009.861869232 48886.6411184279 48063.233367218 34762.2005722998 47043.545194747 48771.3454911912 51839.9073830983 Car(5:0) 256684.716450137 257841.337487139 306098.77671801 248393.877400744 302633.477810168 224179.883864062 262637.218972734 321969.03099865 267110.970805122 294329.527433308 255205.017739498 216058.611975431 263208.39590438 254543.538669346 200073.631168427 215620.740300897 173661.943609051 255702.397931801 247467.380630569 229545.011237802 281703.449080918 350153.373377135 264321.239771799 362959.274915824 253315.235448224 278310.575777945 188268.367584467 218216.585510657 213416.320195959 342578.319265622 387833.802434088 293341.656458955 326111.73500644 308686.769157783 274127.639240615 281288.624249311 309849.163546171 250904.96684452 252130.332791665 206151.047243238 186083.975630195 258248.469502691 199829.052037371 196861.831163778 267721.353268088 253574.853774027 294733.497769472 257908.96783978 287668.064070668 250607.73215924 267150.434322862 258763.657450314 265079.850673374 254284.796445963 266777.789257503 263509.380971318 267931.876906183 264769.364054676 nan nan nan nan nan nan nan nan 608080.459101596 581914.843464774 589084.961238829 588059.353632077 575428.858872817 577328.916073858 594581.033106885 252143.532686986 258724.664472807 264162.849504826 265645.090057727 142471.675805879 135730.189099488 149108.841198489 143302.529362186 340649.424951977 330156.057293463 336874.707188774 339422.699301811 241426.686059003 222485.629981006 254538.027335758 254429.307867938 Car(4:0,3-CH3) 272549.439649261 246900.243901666 309811.965145241 266334.18741578 320564.045156717 240621.295107004 273015.527385419 322002.565977405 272277.931682047 291403.762874704 256785.320739188 212486.555564397 255035.82257896 267246.888779083 197890.086939774 219419.540894364 182198.837990893 272231.471123342 256790.607822888 221759.884742272 290537.131285228 333138.336018684 258924.473036059 345883.270667647 253891.731921407 276188.572974854 200043.221285027 224477.486937736 214313.038115069 337876.837457393 337439.176759393 293896.44526865 318998.171521065 299946.301702253 280528.984073359 286282.569592375 308228.574079037 252306.346667876 257789.815014471 203472.66844269 186863.890055268 248564.765250758 189887.29008155 190752.821209787 272004.556762223 252692.899398489 298212.776423003 243310.948446648 292367.846482694 259854.153034501 273832.47287138 262373.628954809 263974.555227764 248617.791672868 255122.763469494 252984.316319291 252623.117412623 264140.58447821 nan nan nan nan nan nan nan nan 645462.38728632 633849.023713475 633407.888560488 613710.635769411 606599.519885733 597405.345536852 619342.782837874 268137.663052413 266128.282759309 264558.798835533 257161.89186285 149083.574680722 147282.035177066 147965.238529785 144879.138243273 332940.040807425 335504.680095328 331180.662530768 337983.85548786 249722.268481242 243901.267629159 250136.553183125 250506.643361954 Car(5:0) isomers 262000.286772783 248360.925058746 310032.342637778 255005.615671773 320784.616238961 232648.723435228 262386.516093178 322002.565977405 272367.202187954 291475.439412669 256785.320739188 212772.8713052 255035.82257896 257291.976817687 198074.62156988 219567.16829229 174655.622343448 261041.879110355 246557.908146997 221809.737732727 277697.151941096 333251.988464708 259045.445743243 346119.331238438 253952.073458478 276405.334959611 200110.179388895 224832.278971981 214367.474412752 338278.664032319 388634.41631021 293970.435853466 319315.767900939 300019.645611918 268631.937952269 286400.977313403 308429.795763415 252460.714104244 247539.560376436 203472.66844269 186958.650026387 248564.765250758 189948.072974452 191030.854434378 272073.958955596 252891.487519496 284030.847163689 243522.484116774 277392.065042434 259854.153034501 262397.320670089 262373.628954809 252893.495945368 248617.791672868 255122.763469494 252984.316319291 252623.117412623 252589.819460408 nan nan nan nan nan nan nan nan 645462.38728632 633849.023713475 633407.888560488 613710.635769411 606475.286187032 597405.345536852 619342.782837874 256917.403541168 254667.21133884 253535.497381244 257161.89186285 149083.574680722 147282.035177066 147965.238529785 144879.138243273 353059.389523394 346099.847148423 340678.52221782 344682.864735168 249722.268481242 243232.100116437 240000.656671348 239781.299865648 Car(4:0-OH) 174574.896409577 94521.3864886253 100411.166674684 76372.3382021595 101964.156244987 77990.252299294 115491.858122896 117784.145916422 99335.6991005567 95468.0511164876 105303.981921755 86450.4189007758 107719.98622573 122259.187051562 80155.9611247528 72596.724909695 55249.1454968196 89557.72896579 80000.2807350108 58812.8481756893 76290.4018318503 79180.0954652933 108095.972388818 101499.624829579 109616.982599029 102048.722707139 72499.0352823477 90470.7740467693 73819.8026916374 122506.485222278 139481.691394984 81348.6082250131 91098.0178563755 82929.615370465 109373.823624785 93357.7168136661 99326.2674967855 102697.365029286 88884.704087866 122157.123520766 81587.1162141379 92624.5949351007 75067.8212494664 82759.2024387172 108607.110987334 92402.3685012697 115699.40886754 86656.613736937 85783.3887585065 91502.0137834676 90086.1620889807 87711.7656226496 90293.6732605274 90063.736359769 97932.5651736622 86667.1843415489 91492.8169919036 86780.4295317522 nan nan nan nan nan nan nan nan 161096.78903117 166452.304882899 165702.574368431 159617.23833581 167204.982054741 172648.119347986 162703.973843308 92251.1352476657 91907.93074132 90035.3433057721 89040.7358888615 55619.9187079169 56329.8071420675 53359.0419409614 51956.1180440837 183163.628721895 193963.514642702 189689.712769526 184953.224089301 171971.928516669 179358.22897808 164517.805134812 166504.264059763 FA(16:1) 299599.409539071 14504.7279471482 12952.1000989759 12974.1809068572 14325.3192850107 346599.605164928 14652.2631730593 17168.5996463671 16309.3467075515 301969.564685689 19613.9728576762 19267.7819022106 18627.0329737309 145571.120598092 18730.5222815911 19297.1971245678 19934.8118577006 456973.372536469 19503.5888717391 17203.0053350149 18284.6037555988 16834.0959565737 19287.8712929734 18926.3058310319 17603.7261103075 18558.7875150771 328380.94576763 19623.4671701275 24923.1034986449 17666.0479049513 17204.5441078921 16426.8189579796 307169.95787217 17288.8867636057 15836.4982723655 19870.0968768278 16782.8200472914 201210.355982069 17857.9331592062 18455.9499913738 21463.6221144086 20259.4885034705 321571.431802236 17770.9162836267 18343.0090544241 698416.56491688 17187.3095342048 16870.7906525744 21795.2914686704 269340.272476286 260424.001950063 268260.072018882 270831.343463838 262703.187642439 269225.388449774 270844.629821267 265102.193672194 280765.315251754 15552.44567 18255.48481 8543.132441 8350.787178 15916.82657 13337.3571 13680.6318 10529.80927 54581.3705741044 39410.1829297898 55507.0081217928 53507.3034820197 51615.138372947 51563.2820455154 47800.4208641886 253191.864491009 255386.398027774 257069.333201597 260216.289857125 185905.67319011 183355.003878463 159992.068250788 167234.304388621 53735.8133358554 44837.706096686 37760.3326986933 37670.6838547446 30333.6397738034 31048.9905268812 29207.8983555414 29964.9436761413 sn-glycero-3-phosphocholine 15922455.966116 4992968.60983701 5511855.47267361 4663833.1948688 5315757.06016354 5028375.95402004 4649407.2512784 5131870.03454592 5485695.31863908 4965000.62114951 4430836.74394718 4686929.77221927 4274815.70983171 4487773.3796973 3960221.52948068 4176683.41131741 3866200.32086624 4775433.13992381 3894518.85647591 4444315.90399498 5389926.59399308 4749508.12965958 3861434.2814724 4850437.71323433 4521579.74768479 5181575.07721652 4049216.84450003 4537232.41108629 4584010.0893186 5227364.73827616 4760659.31521913 5005803.5058371 4786191.75863798 4756368.52280608 4005296.30432348 4753736.40454342 4135680.00342492 4853261.25730397 4643905.86342559 4766364.16744152 4097876.9596479 3968112.27946497 3558895.8629891 4499400.84552753 4531471.23785343 3962603.81914288 4497288.41183209 4458028.91800532 4100082.66620606 4192770.08582465 4250997.14986036 4213187.94931741 4182123.51145809 4171178.94537934 4226317.73199197 4169502.77413104 4125662.20963828 4203770.1336398 4464.698381 3523.380262 2191.26621 2300.412966 1996.518794 nan 2137.092437 1552.119238 5563012.76855896 5912872.95954224 5403758.1099617 5476439.14764305 5714471.74632241 5702887.47458078 5609616.62096228 4017202.80532743 4125935.09016676 4079719.5047684 4064967.36721925 525766.78483688 603517.622834233 560327.249317629 591613.601075479 689224.023282037 8189859.71017788 682909.233308094 664658.621289225 317019.569981198 337508.020476014 286962.739005431 307474.2785113 Car(6:0) 160267.698334295 204835.681832894 193501.232656366 206805.878866124 231939.763657468 187692.915036355 235164.561684738 281111.802739361 226929.340460683 260483.250002736 187466.362693793 191664.94653247 205537.842018377 202782.018356815 178501.177073346 194706.631165028 156617.721043601 230548.657061329 192701.83990067 159718.247551307 230777.876130035 243283.920061635 218479.458673646 240448.686932447 269848.765545133 234646.757246901 222184.985272562 200961.907035103 198173.205244324 267862.205740205 241478.207823704 285748.632388727 236019.140155303 241562.125794861 203282.651111548 252932.7719284 228319.717876401 232185.960285396 223520.129324914 160130.219415207 173407.344826178 187518.894656852 165193.740685439 195731.147412416 191872.593668577 183753.831205027 233753.755799766 193651.190726921 210448.119983474 256489.288074063 260931.419830405 260732.070791388 252019.898969889 248738.334597334 260993.143093233 261927.551793007 260432.172711164 255491.765060581 nan nan nan nan nan nan nan nan 209747.418178152 201405.164736911 200320.047249462 202822.098055811 192269.772565069 199290.914744616 210009.125345295 257686.064545955 270132.281623704 260397.276007775 258053.24092295 488757.921433858 499111.954497733 477356.275613876 483325.046234806 1305501.96282795 1286826.65710319 1289837.89201795 1281649.937445 855985.563670556 844972.358686162 832381.238025081 830652.898555761 gamma-glutamylisoleucine 12817.852312144 12173.5257599187 12475.5812123662 13052.8995095824 15921.771851838 13960.9700810611 15567.52026083 16059.1373840457 14942.0688017087 12971.9121215452 14563.1114791902 14445.7018313984 15908.9234228921 14303.7832659705 15923.6444472939 12798.7424656363 17161.7705236204 13589.1256738522 13182.0937787211 13496.6760924207 13540.5632669405 12264.4093552882 12441.4569774917 16285.7748414586 13997.5681303531 13346.9281482321 13917.3535187015 16315.8667262358 13811.596123761 13747.8303232548 13722.9440401311 16691.8307205831 10707.2299479459 14582.863242188 12329.9716315724 12935.3853844719 11826.7678704011 10300.0952660104 11506.782061033 12682.5206703671 13078.9790988872 13753.0076663632 13473.3242120959 14663.711099206 12705.0974725247 11339.0605030126 18470.7118979631 16169.8718189214 14918.9195191749 12138.0075989048 14636.0104246723 12596.6866223539 14395.4329118871 11518.1238118464 13227.5945795773 12360.9868216083 11911.4809779459 14274.6346273946 nan nan nan nan nan nan nan nan 7869.05008016889 8190.37881410747 6565.3785591977 7164.96111104842 8139.07556627477 6871.57413022878 6708.73228377504 15148.9794957248 14319.7769947468 13801.5391132803 9389.14237551194 4230.93404816168 4063.69108875234 4332.48093653556 3843.24869140937 5378.52671354763 5280.92571665029 5338.03509323687 4988.93319243386 5780.80486690304 6484.93215434878 6094.48118823865 5374.37535479653 gamma-glutamylleucine 62806.8166919133 67157.9916416922 62205.6460689259 56504.8825584393 61087.3997118813 54234.6410301324 62968.3805691332 73419.7274150534 74382.1254837759 68021.6618902695 68797.8495687595 82540.6973571635 70602.1053843129 67419.9144374321 70769.9710252074 60154.9451140964 59082.7349446753 57935.8340804217 60083.0370940263 62143.9416274839 66178.4419728973 70782.9443245743 67861.0466227804 76103.409956894 76316.2694009332 64862.4816476879 64213.4319053376 63032.2076179017 67802.0600274849 67576.434308985 46930.2240761538 83741.4394672429 73066.6725140747 61858.4436867879 67466.856732817 63824.1841434294 68265.0109179888 69174.8049780964 61320.2532038162 68169.1013017586 66155.0544713312 63810.4650511313 70054.9539916036 76051.5561169882 54083.1998582065 70036.5916106031 75660.9481837775 81692.5781217634 69940.9321101482 64697.3385668444 63462.6230604152 61948.2398829957 67703.3992854776 62152.7003816382 64416.9454264831 59161.4456144731 62519.0937891959 62226.7708783625 nan nan nan nan nan nan nan nan 19452.823507936 19155.1628764971 18671.7991993806 20780.1714738722 19513.5661516378 18445.5521809121 18990.5794411458 64959.7744649724 58018.2360827852 61814.9672139082 54730.3109968606 67537.8170989058 66978.0820516837 61510.6790753055 66782.3215211024 76715.119789794 76589.7592705493 77660.1597118329 72332.0124265007 66302.2393225613 73583.9689436862 74060.9949483642 75567.2710491509 Car(5:0-OH) 687186.057744766 620232.745856937 679870.002068574 571002.324242273 681574.285787175 621186.86633099 760424.505701107 848402.115363401 724278.863327152 767274.26231647 611113.790383728 548819.757217268 519070.845003198 673204.281720836 518373.73974584 528297.136621152 468698.077685888 660981.356507134 521718.009530526 460030.177402002 639487.980560111 667022.907074716 672175.55086001 803650.158619987 685096.569380378 540403.714567731 551689.946121497 545997.858529456 558989.088447375 755222.561632013 672417.303612556 700355.911148683 695492.945959673 707970.435094997 648722.006084315 658101.924734307 655813.311504165 700362.657810307 647348.438526803 532381.290630604 494192.980617807 511961.355863968 464495.147003547 502955.751946713 558591.833900717 584450.395026211 556219.678573834 535942.881999843 568292.830561566 609180.337787998 623256.945434565 600061.58531823 595655.214416075 594048.924566109 602416.50693089 595315.846084984 605383.413974695 605222.408264478 nan nan nan nan nan nan nan nan 227600.166890199 224360.630387861 229569.489548863 225397.232680917 228603.524114548 231934.467414878 231405.884134362 590975.158662736 589766.084897986 616167.649718434 611401.68616992 235758.416423101 226006.401971358 263275.598346898 254080.114323793 218492.22502156 228848.264846097 245937.439649019 236312.122055508 194028.039476393 186781.232106463 196467.392016214 203049.466124811 deoxyguanosine 14441943.4155833 13512956.3524454 12802738.1942202 13069033.8502164 12754376.4248341 13041526.6292175 12240945.5094305 13027270.9535908 11592788.746323 13663953.2160178 12798376.2524285 11689291.471438 13484400.0537732 12652813.2008066 12096291.081352 12019405.55681 11225098.8840703 12467423.0190502 11164852.1341441 12024834.8085873 11123460.734166 11652244.5595095 12290471.9164818 12392138.4647303 12211400.8412494 11677451.5704055 12272081.6321866 13797427.7853082 11098103.2033755 13053573.4594996 13723537.4688285 12315941.6609698 10711061.7326105 10855209.0432965 11033761.4879244 11996777.0392781 12234094.2405698 12086337.3280711 10685487.9575705 12627936.0168184 10611891.4925104 10926460.1468825 10688549.4221603 11734311.003547 12918509.9116278 11172120.0892677 12587741.1309409 11656018.3871597 12224242.4283645 11202789.6023869 11474181.2237945 11373700.5951204 10989442.9099879 11293533.0871333 11657332.7603002 11407040.451031 11409484.1850429 11139446.1077835 nan nan nan nan nan nan nan nan 13205914.2834004 13377728.8951279 13064118.6070592 13598427.6137555 13402447.3589463 13394726.8152683 13374842.5150643 11252745.1363812 11294627.3719104 11506047.6653978 11059522.4882494 694061.603491898 680358.405505072 688097.569179133 691120.554724799 1613111.83063288 1618087.5958531 1596111.97189318 1601489.81261546 720878.023468806 756301.116093828 730465.032147153 729623.949740281 inosine 3169033.53784292 2629182.46813685 2496689.49081512 2563413.26751862 2433030.73719397 2526332.3671462 2447450.37482883 2601285.03168749 2293326.51560739 2786602.43039462 2360655.45786444 2003760.46778588 2568183.54929364 2353630.13388054 2180767.18758666 2101671.46316017 1951024.97093403 2163867.16275166 1833149.47621418 2200524.141325 2019713.63680251 2180770.82996836 2244384.72591511 2211844.76909751 1997451.80615286 2246134.59827647 1934107.78227425 2273204.80080088 1905810.61726485 2540118.5858322 2630090.79210548 2350185.9829343 1846555.44223362 1885323.90161172 2035390.15575907 2237536.49372962 2156847.33181615 2165076.26696043 1888907.0757864 2556422.83497609 1701603.60304687 1786185.56211615 1690818.16716393 2151632.54754529 2330116.85158046 1792126.51730196 2282714.52811458 2083471.51092312 2035215.95393134 2156177.04115416 2152265.93908969 2070053.41866381 2044932.76505653 2031052.56978846 2121762.59915107 2109901.41979119 2015791.05421 2126919.20551565 nan nan nan nan nan nan nan nan 3123681.09647336 3055141.25039537 2971811.08023186 2994737.64801483 3133556.11379942 3167455.09429638 3193955.81222804 2227439.27370436 2022680.40385005 2157337.96103388 2165323.62410902 405223.10241615 394541.760662094 465395.509877414 450276.946192252 433208.468892378 433184.654748594 464314.597232031 468493.487017856 479381.577915379 454800.312840787 573493.482171775 629831.843598403 sphinganine (C16) 910878.649295742 820321.608279146 809409.849272123 790115.510846825 815407.418982059 775537.225298973 789377.757125222 773494.127013249 782323.183629883 802314.975450556 771294.473696071 764267.893062779 766532.409336652 762308.564502685 745013.966933666 758759.036461487 734616.771506953 738006.190378835 772978.65745838 752537.472264219 725559.233818455 745914.450217495 745928.598004601 757174.383273712 731837.365084842 754101.927867451 745916.181641823 800306.338201525 771131.539821905 760000.386209486 810891.991141514 743717.623040422 737896.706880487 742596.149584273 749929.014754548 754269.68377645 807356.498653478 763338.897123425 753838.397478368 768477.053590705 750437.256014034 765239.856047734 754494.638728532 767190.351476186 765932.163182399 778572.330537276 763827.992179087 766273.024346648 755303.997289767 770331.268846793 854646.176491592 825878.000717587 779686.398363655 783277.040802483 798535.594425788 802893.359867717 784359.115919585 811187.68159815 922971.7388 914808.8643 249770.815 441187.3306 909877.778 916684.1837 618547.8631 724139.7164 1019780.86331333 1038493.60197399 1029366.11413999 1012849.23047627 1037439.23565812 1030554.44666048 1054246.55380675 826972.869226326 774830.201479925 775402.229841067 791533.136528206 813318.479798807 830229.437342051 814455.312333557 792529.652222374 452510.481398829 583546.481975353 789905.423506498 804791.092559136 709299.09526914 870591.784127301 810476.477183793 828445.928835532 monoethylhexyl phthalate 498737.599737137 1452548.31771358 584629.232836148 529645.93767824 685589.415019831 548640.096792552 688238.264456485 1162933.0884747 1011980.80911197 546346.245469309 1820181.64360025 1290344.56697595 1670984.36014093 563595.715171576 783808.754501255 1214220.30018528 702434.057163192 625257.06630536 1583952.05590108 1390882.98207707 1157135.39582208 1971607.88636522 639278.446895235 759435.774448681 730663.188281392 1382920.5768484 655587.241844746 1911746.60884255 1240790.63824465 1321271.02749975 966684.766489257 1225249.11288936 647617.140580949 699635.998447543 682997.208096676 568458.318676063 717838.062120919 893489.185755365 710465.039639587 1031556.89585572 594105.250240691 976431.396413584 784601.753264562 639821.880772303 547935.907628252 805863.321198453 564670.295875306 728578.262439374 1800523.3487073 898328.658947987 934808.768461074 1043579.67833908 1011962.61044503 1008738.42517857 1036203.11948012 1027818.17557152 1014031.25650342 1018667.10287706 1672239.987 1687814.629 551461.0902 831506.0438 1285201.102 1344201.2 793518.3107 884119.773 615541.468925658 600378.903187392 686516.990849474 819871.168542671 857788.500887551 839068.334790386 853390.886867898 956029.68930234 1015084.67591702 1015195.54989693 1024504.53300358 504297.379473425 506399.994123148 466840.393918842 472776.280841784 508332.528258352 530365.008749414 506873.261700478 522049.341086183 626872.657609725 659186.680601856 590848.957721157 592355.463075091 FA(18:2) 10478.1644443866 17023.1536052139 14596.9996728497 15584.7235084193 16352.7378913619 8084.5105793619 14801.7268882606 15958.6960273433 16546.5320337417 8739.43989426058 15342.6803401524 16912.3212174651 20393.7890557169 18773.1157255974 21704.7170707553 23919.2841404496 22717.2905209239 8263.56594504662 21593.509535458 21258.2652220116 19472.0620644601 21052.4108681173 21861.9330389684 21415.3836963853 20556.441506323 21578.6139454749 10590.1802996663 22737.8477318519 26591.4575515785 20628.1609459365 24079.0564626857 19776.4502475519 12246.7145597693 19624.5067780941 20811.8569783341 20359.3728718509 22491.181626247 12869.8857852201 19227.1032994779 21117.593243684 19264.8902015539 20341.2196191546 10581.3467134932 21730.3395747542 21192.0343736309 6619.50256765016 22205.6994752534 18865.1617490076 19179.2641563952 26028.639511913 21210.7101422145 18153.2136775988 24515.355815034 25049.7893776715 24051.9792977216 23715.028415837 23047.1867391063 23687.7410369547 nan nan nan nan nan nan nan nan 48477.866905444 29658.2349260237 43607.0370211348 42380.146495195 43687.01366212 44042.7207641354 39863.0112382889 18190.1134603118 22702.9814691662 23274.0663130633 21558.4624151168 219124.431851219 198500.209962316 177885.74427106 176973.133301329 152520.637568265 125322.03220084 102255.846254741 99872.9426945169 118881.861569618 114839.074297356 92005.0546474345 91937.7915400916 FA(18:1) 851940.463723311 37398.3098470565 28201.8372740948 30196.083028417 30651.8930652474 755288.325527729 32408.4552360171 28238.6276966697 31927.620922349 601808.96241181 35327.2919061534 26745.261726445 32568.5878748267 172080.465124639 53919.9984699396 46981.8312498003 38916.8366746586 758140.536805395 37563.1946585081 35162.2258268675 23489.3082971079 38783.4007958893 38052.1988888626 56368.3393923616 51551.1319699886 48354.1100817892 593417.992991578 41020.9462381029 45874.8332029361 45879.6713373607 46803.7082045295 43182.6000590187 449527.891637336 40457.9624983214 53042.5595013625 50154.301092349 43548.4675805754 322516.362846513 38711.6922274907 43544.8877199978 63243.7667394132 60303.6888281252 612039.129666093 50338.8201299083 48079.2439854395 1270572.36285454 47688.2585698782 49171.5769160516 52877.9128588318 527205.187891677 487240.609875284 472131.333274192 493642.118115272 469062.721768839 515209.470920027 487750.145531572 503514.750004523 543396.592503419 nan nan nan nan nan nan nan nan 10091.1658299579 6354.12342543207 11136.4172331059 12848.1822041219 13872.1806633103 10186.1586301635 12645.5332761655 467680.012333708 458656.231075672 501950.872955426 498563.818305779 79733.3151864812 88307.3330131557 115401.80767325 101570.967984618 97402.0267052249 110743.115650193 156978.464564293 154402.739414157 126207.734304698 118154.585344238 141881.331215775 166620.698494645 Car(8:1) 1919.46627667977 4169.46896952178 2504.98509132152 4065.29062985925 5263.31866998707 3272.97830024275 4586.32382937015 6241.39169166644 4270.12155437976 4103.74981680002 4990.88206259314 4649.05629816397 3999.88577635291 4715.48907383873 3908.98968673024 2255.98005337718 2968.63678878208 4053.81938910366 5792.82279777843 2899.75565268804 12345.6524696476 15139.6631607148 8221.78237270942 8739.3467491205 9086.92267777456 8358.97115635536 4619.77742664613 5874.83015360861 7078.31551463216 7427.77512897223 2946.36667071607 5330.37464739407 6138.88982932191 6221.39742716771 5923.11918866313 6382.75762707596 5084.27662948355 3894.11632489889 5033.08123549264 3127.1876455877 3848.4500972373 4616.98605401626 2592.75753508997 3443.15786304923 3300.61808027864 2961.05598542365 5393.99485277296 3333.25735278431 2893.61589238919 5207.85870119604 6803.17127234857 6636.99216133213 4357.16919416244 7970.90876702056 7261.58739530477 7289.71816772165 4798.63672881179 6849.95197646616 nan nan nan nan nan nan nan nan 3778.91670528133 3608.23316124321 2892.51252977814 3444.94477985581 3492.8034038121 4156.77075383226 3177.02704548282 7038.42523337504 7066.16744805787 6647.51095416069 6864.88662758098 4548.45446314593 5484.78428612081 4593.70862548092 5214.74494222901 8707.05500215032 8318.76395228384 8152.96568795092 7186.96906568608 7547.28276866831 6756.42172090503 8292.65515545071 7314.22470512646 Car(8:0) 578080.46825218 137257.504413902 152804.447274906 138327.952330847 143970.211015989 118262.456815682 162161.350917661 219998.017336759 158826.071755198 160437.925859971 119998.392122097 121811.271532 141757.549312015 136176.342842676 94933.6748346329 98566.0661630196 74029.5167899572 156509.432718125 112420.522773763 98552.4633382443 157586.961223237 144455.525474753 129776.234230008 159832.067725853 139417.21640515 150529.747617032 93618.2589587902 109463.111850534 134446.599974899 196433.891174053 150626.454339738 157681.277053918 152203.274721607 157657.911535403 126178.004944047 152306.201426979 141039.96803072 154831.182208394 162191.129883392 131664.580602965 89381.6686352987 100208.862891394 76795.9694195594 117179.376072686 125274.361866253 106308.345817502 143309.686240565 119142.207737673 119312.981798252 161609.979594176 164068.35342622 164174.18218446 169305.014093334 162233.795154064 166271.425010142 167321.995206176 168674.492627589 167233.668257121 nan nan nan nan nan nan nan nan 194577.813811973 207638.198109619 189333.1326999 191997.429291054 203598.756323732 202289.555879871 197424.392170277 154973.594587584 157985.523201822 161186.949487318 164588.982920172 181767.650679568 203416.515309129 212860.819149401 210638.754162526 353070.858251996 3961196.41772482 348563.416769874 337736.545018481 248485.29035522 251000.123456459 239257.771357928 259114.052981603 Glu-Phe 12969.2465826563 11303.4142418304 10913.5935793122 10912.6464102928 12818.6609555971 10474.7102620573 12298.0168927337 11200.4701988938 11147.1493258154 11198.7046025576 10748.8403317546 8239.65032933114 7537.40690301116 12401.0346886463 8564.15849447882 9194.64467582357 6850.21939927975 13028.7440447827 8135.39461633692 8637.12304162137 9108.20418965952 9457.07920563869 11938.3955094451 10111.2315681769 10920.1698547928 9741.79306323055 10460.3161667334 11280.906778869 10948.6579039971 11237.4293782866 14761.9240757832 10479.5530643178 10924.6239637937 9738.9005431144 12622.7557782592 9615.70422603724 9774.82920684513 9117.84513799426 7826.84696738443 10209.8546243072 11082.8671380989 13285.3120894198 7938.72669199519 11037.0740555288 11567.1880443017 11105.9040584209 9266.20912305137 9773.85553934963 9844.64799285473 10707.0777887172 10275.470903639 11013.9007902687 10012.472004524 10735.9001360025 11574.4941043666 9750.24957183568 10206.2745110352 10241.5245236975 nan nan nan nan nan nan nan nan 3466.85228865818 3521.38683461282 3530.41768094658 3440.94025028568 3337.409772946 3389.41493352205 3562.69494745673 11045.7151207438 9865.89182195124 12509.0187780677 11772.6739097475 29897.3195465787 26833.4662141257 30917.4044409601 35469.2882713755 40716.5608643725 44511.9994955728 47141.8972646985 47772.6645711283 34727.4079124248 33756.1057613512 32651.5047284938 39579.0199746507 5'-methylthioadenosine 939376.381928779 899999.020459232 886109.589192221 851277.584383563 872723.77000242 847968.577734884 957664.080415134 865608.205647947 867746.916152635 874175.189821523 795444.550668729 850927.478126913 760802.307677959 764506.93426485 787635.130616859 717265.389327184 760561.180483148 864263.061967276 727998.658430889 752779.758396083 773162.243214959 832139.257619898 759475.27279536 789776.152795322 758046.570265714 786540.800240805 836848.502994963 715445.418750104 758245.672255495 743294.049490593 766578.958504263 743692.01338129 739528.546468679 742502.891569903 670744.796366318 754522.086262482 703968.547003149 754306.284834949 717270.390660653 638808.269907181 857397.341511062 677000.028880999 682225.546585128 681101.48976125 690929.809120091 815965.680483481 733548.112143798 676528.205301884 681383.802268633 262555.128046975 255350.277251976 259152.675937572 261304.023769886 264441.588230453 259868.365042847 265790.908471339 262783.02420892 267899.735739105 nan nan nan nan nan nan nan nan 1677630.6355714 1647748.54016084 1619992.13533448 1590120.20413187 1557287.74337467 1530968.75031169 1532661.36305795 265083.964399624 265644.511238352 265777.956376169 261151.535424621 51519.2476110918 50289.0356078667 49641.076606994 51130.847050107 68928.4002025457 68004.3406005881 72933.3666984753 75657.2295120116 68359.4229751912 67313.1481506183 70492.0572059652 73656.431168165 sphingosine (C18) 336662.476179452 291953.009193453 320275.280947027 267364.759654798 244187.095191397 297077.775480834 241306.03941867 203735.811604615 311390.500190622 325487.485092663 367276.278809511 278558.07462628 268315.424457869 218372.623282544 313454.44176766 283076.943405032 304738.669572603 261804.529592847 339488.183825578 361261.782121124 396475.293551713 426065.698538805 372118.409346765 402115.79901432 408428.757501551 297127.236623384 343829.497071968 309173.069361949 390522.573096974 283082.485764694 452228.15286855 286231.90177324 245361.790868054 261373.345525915 390551.857394422 403001.899723804 390717.252619776 325314.591977907 356227.059396731 377019.813148514 397384.174393527 551534.862402369 411857.745701444 401452.022059496 345258.470892968 377293.548976518 345604.329552647 423249.106609415 340298.262505582 558202.025496719 470125.335675513 552521.1276371 550517.58062109 537811.889290669 557304.8056783 530935.18846932 561292.954654496 533248.002987024 nan nan nan nan nan nan nan nan 139549.042991561 155777.917082188 163109.418272316 166855.414880437 156750.247162908 153470.222205132 156390.650794513 495770.869554205 598198.701833587 623011.260727529 537844.606543085 161435.732143387 183598.826197389 240434.651640893 225263.515244849 138920.502681406 178729.376927499 310842.606250982 324370.053662411 203689.759385523 213675.083417695 280533.58242762 333834.476932215 Car(9:0) 4934.88655221159 5486.65683510589 4411.4023493063 4450.10926822097 4944.98545633712 3010.61424766093 5576.471097231 7860.59220178917 5582.4162785583 3961.6993750573 4487.31335799097 4155.04860580176 4544.64709906697 4263.12007086105 2978.46141558248 3416.95641977298 2627.73911613302 4119.82153665764 3948.3768875132 3577.08563240938 4588.26051062295 4309.62294889761 3857.42837813706 4659.49748861627 4066.34114329946 5936.82037485657 3220.89986800515 3520.81933927627 4487.33234349663 6965.53430105375 6776.47592402394 5289.8383401757 5339.28078688343 5882.15022236066 4285.95155111249 4321.09087235475 3873.29158545944 4644.1179233432 3818.21681343918 4078.4276844403 3464.68268128759 3556.93855859101 2257.77165141508 4052.63168841378 4834.0399451267 2645.63895703983 4648.52432975652 4695.58593164322 4355.70977619738 3963.8520108853 3896.40185043042 4031.30088839218 4003.67374315422 4047.68973768963 4075.57444534952 4113.47764902665 3643.29794298024 4165.81402876248 nan nan nan nan nan nan nan nan 6421.47036778431 6981.3659463566 7389.78968720334 7339.71807140338 6116.4878671334 6898.35241538312 6794.83907679599 4408.30316847033 4404.27525987288 4507.14144137673 3707.8187082291 10952.1854082043 11377.7339281118 11105.3307371797 10794.9176892114 3592.76020256292 3788.54607864888 4076.99207923085 3559.4223736064 4015.06662640449 2746.93462312447 4214.1262666095 3290.06596320869 sphinganine (C18) 102731.348460187 133331.640874938 115780.387057837 85949.1819998033 55397.6717177503 83661.4635472133 56913.7516466066 80058.0058090432 112681.227392051 76920.6404543129 78326.0172334648 74479.2477203074 83199.7599730367 66042.9954402431 59389.1699467062 97514.1682130094 76839.0176993631 79137.0769563902 72285.8643583467 127876.417471033 111359.075025752 113234.794040993 102608.257233271 114837.676679651 110555.089861927 117569.934971638 101422.857846151 113047.24573044 126580.260394958 88599.1570451683 176547.990592186 92008.3295136916 98115.5828440936 79123.1841668808 136736.884897307 136999.582581836 147899.853076475 82611.8578312349 91325.7079073202 126766.609594011 86090.8297087386 144962.064846033 108243.063985375 114016.004110328 87021.5320294493 150561.459799777 107104.129602601 136340.060248828 79359.0056036958 151877.439855296 134828.710480445 136897.075270326 149150.220117133 156302.255451956 152219.139483629 155445.082942147 147326.598230241 149762.153586634 nan nan nan nan nan nan nan nan 250917.49429848 290797.827188252 291976.535931776 301852.58854839 292075.301057541 303344.255663515 304063.261473145 145059.976807278 145511.596380521 147646.962879968 150761.551447972 79275.6905804286 71069.965837938 76432.354756366 73716.4596427489 86487.6195609426 92830.5665912087 99319.7390893883 97031.1410281465 36195.5147121415 36837.9201411826 35379.2295808949 38617.5636683866 MG(14:0) 103581.829832795 82236.4650232731 102810.82454817 60938.4073319461 82477.2231690512 76194.4720989916 75766.590531052 105876.226525543 88369.988060637 87632.8013161701 120500.7306576 92945.1279175031 107292.143146999 87727.1478039592 101953.313098384 92723.6472567752 115834.104586811 88093.9162736453 105771.281166849 86929.7473500017 95772.8112662889 107216.618399061 121186.214711066 85011.7366603595 85503.5724176065 83666.4419279766 72128.0725262641 88742.8815665583 231986.363673184 84082.9878868986 85064.879195756 77225.2171773629 78826.1297864757 88534.1107421471 93540.0487133833 92271.8336282078 111982.519981931 94459.0249938814 97754.266038864 139102.2854654 192865.966533251 96414.6420445619 107852.240663471 90535.0832446452 109284.111715659 69287.9304874507 97508.3766618445 96440.895077631 88159.7036777297 131460.94919198 105114.7886669 119762.845190042 120289.206626004 121554.258214203 119872.417055452 118295.683666962 107226.750016099 129222.716659641 nan nan nan nan nan nan nan nan 350673.164819658 287090.467587144 332858.039805594 328379.99646918 317023.85615233 302291.910210792 297443.804879795 101797.868252977 121306.218121157 117404.671620208 113843.344130309 321337.269409125 308213.992066109 320225.720198469 314167.336896667 257596.860063965 213399.198673708 219704.018715863 214968.003327507 137811.215159938 138140.88702627 124802.437171429 133765.367286083 Car(8:0-OH) 11124.7087120343 15618.5990672344 16620.117546658 13846.0092800398 14760.8410841185 10308.8004190339 13576.385869287 16998.9174405859 15500.2334300131 13215.3979368654 13174.2374409463 10591.7065187228 14634.8429298745 11346.5654315571 13203.8311317037 10079.6298241577 11262.5438497508 13436.004908524 11530.8552377494 10409.343584721 13903.6370651727 14062.4654475223 14068.8900695855 14175.5834835936 18314.1170003418 10117.677217554 11543.2415111823 12081.3966898534 11646.8167435939 19444.5611564096 12974.0761681196 12955.249423503 11739.775665023 12989.2640593436 13070.9613880593 15656.2105833734 12471.4078253896 16026.1530444427 13567.6159552949 12269.1213649108 8902.36010035205 8837.60006463794 8927.41263399301 10020.414277042 10112.9410477683 10041.0053836859 13677.354508508 13060.3363920407 9736.65756118407 11838.6559226455 11920.457823937 11736.123597071 11149.2813271852 11540.8809101929 11825.1352396481 10863.9341244953 10812.1331716984 11630.0819040287 nan nan nan nan nan nan nan nan 8321.38219061925 6984.59502271619 7290.98403758288 8180.14409973951 8625.84797304821 7258.42607354601 6882.05384339333 12774.7156778045 12132.4840113531 11128.6889561808 10462.8033253652 3814.3760795275 3868.40650930383 3722.61795396085 3826.21741490584 5358.74862105278 4936.13521738664 5093.13546676994 4780.76938578007 4534.52539451599 5203.76894102028 5311.12606484553 4912.43327411129 N-acetylneuraminate 65299.1853969916 58623.1525226417 61966.9804362437 62600.3749169896 46158.1917821676 59455.1607157204 62397.4093785324 58074.8033477732 62581.391167945 63030.6236015128 61421.9729065503 60556.5577821707 63058.6782796586 59220.5532291912 51336.1117142689 61937.4405578952 56715.1283540187 51869.612026854 60579.9103683615 53512.7184077173 64402.4736920244 64632.8551504603 61233.2697715234 64215.9891863726 66116.9401061483 61727.2046174527 56035.1203511429 66572.1192555683 55961.4833422559 66698.5482495749 63310.0747109877 64633.7539470645 52510.9130783733 63525.4553675835 56107.2602924289 62191.1583909554 66168.800893128 63461.6315162409 57244.3103337131 60593.9893639044 58358.8705106981 68098.8195151634 67427.6846550269 54821.4482794556 59037.640978894 62302.4530000809 68312.5284430414 65069.2543552183 68359.1012121768 66454.2890321013 63220.6789226825 62696.5271150431 60801.8214573508 62336.1222517518 61961.5672297769 62734.4097026966 59562.8214845404 65796.8353323051 nan nan nan nan nan nan nan nan 77030.4037893042 75490.3065256039 72362.4844502468 76790.6027168735 64982.771762549 66749.9699460345 77815.3801513965 65060.7424349345 64731.7007361645 60712.0535956135 64335.5438463288 53406.4626293808 53188.7835381168 55257.4674550025 53752.057177894 33995.6626659095 37733.6259889756 35972.3014283955 37221.4616903539 45848.8956217395 47566.2600358997 45698.7250418254 46985.3059515178 benzylbutylphthalate 1812911.10870572 1229277.68345759 1320571.7691313 1469842.46037249 1256058.80454958 1408523.29515042 1192816.42869547 1436659.24200507 1231601.56403528 2497968.66041006 1328465.979183 1267909.4288955 1285846.87551327 1041828.6888172 1249416.91502254 1263663.30745411 1228000.25072655 1338111.98751494 1344089.69228992 1288281.36876025 1257589.07904185 1290810.86574302 1169653.56476543 1259004.30595946 1243369.53193211 1330439.94716726 1292552.51145553 1269738.21436625 1262507.10217188 1264075.19039607 1326665.00686747 1182634.26244808 1247306.60004496 1266667.64710231 1348792.28171978 1232493.43245626 1262989.49484702 1242003.18978327 1318537.42959115 1351829.32531471 1352713.0024578 1263647.6202035 1476490.73333669 1267834.42999801 1205850.49126359 1345407.37801908 1204680.30450243 1338978.31246591 1256024.75549581 1644488.70306053 1688111.25852548 1703183.36116129 1653646.35379029 1655655.61493441 1680115.94288831 1630978.70789316 1627352.9796063 1645226.21635035 1683117.022 1749870.135 528441.5772 807355.6247 953837.0766 1044409.29 593875.7872 687559.7103 2388524.40598279 2366633.61333828 2343203.35684319 2361258.34129596 2345056.65757972 2247423.73685893 2272845.50149469 1671151.12591835 1657590.92224845 1650108.33834153 1646816.85166573 1263331.34656122 1254190.99384902 1168581.04164678 1179733.11809702 1188545.78028252 1197665.99994009 1196632.5754934 1173941.70097629 1095025.73609332 1162923.69448131 1068017.09492116 1087449.89192804 Car(10:1) 66431.2982168528 76992.6482271619 69275.0675034836 60410.7348167457 65628.836197744 33248.187413778 79776.0689072986 110948.028345677 71472.3647353 58200.3671731784 58614.2744049193 57963.7554290425 70208.7280582355 77399.7731261775 44984.013676538 37079.0120609255 27351.6724761435 52488.8805463476 54408.9692668595 45034.4684289044 63891.9671307961 62692.5100632414 76416.8429618676 86117.3680006851 62080.761096282 70791.4569015175 36028.6368052511 48991.4810226567 47596.5764959156 108904.604383399 74410.2701076904 77360.4257937892 81801.1660336447 84170.2521022905 70881.6363246462 72519.5583867167 77185.9028214223 65915.1251868772 66121.1448632342 59213.5152275095 40192.2024305809 42570.9872245325 33184.0431119747 52486.2187869622 52531.2088397226 39562.1109505572 64399.7901559951 47479.5582814444 49481.7496747904 62301.2547027847 58150.2979412435 62175.2435096149 59815.7073597851 60962.3432617142 60448.3215259202 60006.1624784789 59052.9710145206 64119.4359462564 nan nan nan nan nan nan nan nan 81323.9787428738 79451.5390794221 82637.4849361461 82292.1171023818 80521.2123666817 81261.3539913777 79286.5369563618 61768.1302336562 60053.4914882148 62376.3583635314 61928.6858043268 71930.9753760775 70031.2473022598 71093.0282341796 71858.3591152443 130966.80095048 129685.523167686 128628.973145862 129749.585586261 108559.951311007 111266.489869953 111409.174982592 112962.016204814 Car(10:0) 274933.864586842 328791.4025911 336440.088395188 300680.982580385 277804.486783558 205577.553002116 373195.398932457 476538.264813689 317517.473892855 280710.64747659 246476.30485879 273761.783593781 312326.198255658 299161.779772232 206298.064252534 215740.062187518 168501.931956938 300946.616109327 240656.576215669 219486.637833017 292713.327885881 299201.493257873 282140.447607282 346508.029987897 291481.138055704 335038.169607591 210015.251656371 232582.713152367 240494.824703611 447333.382538369 309621.92677442 362801.257856757 400729.215645382 392068.090049361 276867.410194734 307267.052870314 298936.291307471 306404.105671362 297003.723727235 275450.502001007 192908.583464389 195845.699411171 174962.885027006 244781.016296943 260977.568170296 218591.789003256 288447.657724979 215551.909105091 241894.171863964 278745.718041737 269888.500755805 270937.101989622 283409.253721875 274097.010517793 279688.654240762 283243.469396369 277093.656525913 282339.460007072 nan nan nan nan nan nan nan nan 292733.63280793 296369.375550973 295935.802061818 301660.989910603 290256.428852307 297181.883014861 301324.71182756 276764.662006522 279251.730807707 281177.472554235 280027.397242705 357711.688039819 348909.18697002 357787.815548835 364053.892016866 403092.529198445 403124.61394416 407791.971532103 416817.498783435 278634.794483452 279851.697701286 283899.471203126 281947.538530131 Car(11:0) 11287.0103894613 13990.8109639154 12261.0339119122 12103.2644276709 11919.1671648697 9616.9946731191 14263.8237567465 20037.8751816089 14375.1278478222 11251.9493041112 12637.8886748725 13592.3655735339 13123.9181784994 13986.3279985194 9164.71157775902 9467.28122745236 7651.65990710576 13815.6344485057 12012.4887659445 10044.6206660541 11349.8851358069 12561.0892556834 12154.2620653487 12766.3176881398 12158.4565775334 15736.8931430283 10328.9351324633 9884.04731916529 10584.5987463442 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206244.863537443 206208.588458854 32710.3762892953 37387.3177992994 41261.2652548033 40145.3147528348 14182.9709484707 250322.060777795 28901.7742734937 27410.4833748296 20114.646588965 20725.820028949 21021.3320509326 24491.8568463864 Car(12:0) 2363852.51483056 3241185.00218183 3554912.86892385 2872628.65383387 2519510.7418068 1641835.05046604 3746901.28425875 5606677.21687233 3429815.2917074 2257511.92993306 2542606.62089299 3308467.74294374 3356941.74832778 3080130.33853652 1737466.64472163 2558584.16901791 1658372.6010901 3591719.73808721 2170180.07344083 2207617.89549799 2419865.78802213 2439838.56444353 2404590.59628203 2964797.63211394 2304968.57960047 3676517.74836893 2309277.87494883 2281773.15157139 2129229.20621138 4312002.06373854 2641538.71721498 3858150.56758234 4345929.43515325 4153062.09046821 2303330.14459481 2647866.52809161 2420936.3385187 2447269.69514836 2217002.25498958 2619704.87201005 1659322.11516396 1669408.55541581 1635595.92863151 2407527.0947125 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2588088.93546115 4968755.47647523 3692604.45390094 3363125.86093559 3286631.47693637 2596970.43478627 2463656.69360946 2322231.93074666 2313538.88741771 MG(18:1)_a_b 1136728.0398399 1427698.14315713 1644697.09956185 1503176.22755718 1745068.67635192 549776.897117916 1628384.83448174 1367439.2080083 1186021.69293437 973626.35372483 1379977.03657771 1301294.54638065 1676980.11826417 1660109.94276748 2057327.32725035 1948795.68145633 2120026.19560883 724997.91974434 2168353.95515637 2337325.69748241 1578358.07690175 2124536.54329916 2168917.82466187 2201365.50848128 2382443.60731312 2204053.88801493 792950.602287029 2480731.85000461 2785544.35736456 2414632.55691845 2291641.11306217 2037664.47168934 850496.110691245 1748368.45035674 2276718.03377628 2188835.99092945 2197951.59618098 1785571.28649591 3088827.00904166 3140567.92765477 2651084.53821074 2190771.2585346 987307.057097645 2192507.40357155 2638716.88496241 257625.065230745 2497969.05071829 1991699.28423843 2255448.38031974 1369289.96580989 1032846.29268288 858950.908809891 1434907.09709819 1411997.25316397 1343388.62879015 1383395.80038154 1295800.85611646 1366383.04195074 104837.1193 97311.70807 101954.2261 75140.49023 100134.5747 145991.3125 66832.58604 55176.66028 10586587.2701941 6481543.6952862 10365534.2816677 10165379.8946743 9857186.84481876 9601726.72230242 9584964.24665861 928655.883815117 1273115.0291327 1307399.76230795 1308824.76046663 3730031.62397434 3502216.03054454 3486639.04855921 3333750.52782027 6638065.73420954 5025605.0745583 4305701.85276671 4239838.53332858 3243718.89973835 3081093.07593387 2852086.14250202 2830377.75853096 GMP 3324640.19451138 856456.683033352 994221.711501982 821872.911825976 993924.366828003 943692.874562545 887428.872040418 848172.95713888 901489.492983371 976006.301733821 880632.128888602 803767.116121448 834035.358314968 891832.807080914 834135.066491942 821428.39265627 802216.909166526 849429.622695562 752758.28946094 806910.166487106 908334.427096603 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12652.8608606279 10223.4190329745 11175.06712639 Car(14:2) 176671.508524154 191639.121703082 188910.764170964 158801.959777223 158765.076881952 98538.8568403019 242432.637768518 312061.88434642 191196.320379026 149564.145307467 163353.189523059 199729.561423669 179965.47457307 255288.901544984 112886.063253983 127878.477560682 89711.9898763809 175295.930109273 148562.658230548 122052.063758933 170714.881524863 149017.719270546 176415.302626059 193617.432195714 161217.292467027 212851.944002442 125579.219430148 149830.85113952 133937.972732805 283959.593102552 188047.733773591 234461.610680583 253896.736525325 243855.06762387 164972.494186626 175519.004679347 174624.707990624 178061.154492382 172810.947121259 187912.195905259 135138.635636389 146353.421561817 108420.275005669 164705.685077334 159836.230100141 154937.749953029 190109.836770616 135485.323464591 155477.572419713 154177.319940958 163130.865105911 168528.143275292 160312.990609172 148824.622861627 161654.404056986 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26805.1864223156 15723.1224718243 53583.8132069487 37428.2785151004 35196.7593649431 32646.4626766031 11805.7900554188 27183.0058372893 38633.2694447285 20244.8520510469 23842.5846388382 24256.6799516849 7579.13674051236 6682.06693796831 8360.79606157537 9571.19852882171 9489.3213328201 33706.6992871195 60443.4593607035 13712.5759293742 42953.1552575477 8784.54873981302 19707.0173442969 7996.35944761148 9745.73908268247 6192.00970522774 9610.64292410678 19949.6647458961 28813.0932684213 16735.9265516847 8348.69784395545 17827.0721449562 17974.8751428532 121767.500760864 39150.2028057054 83924.9027629498 7269.84030268405 27236.9561985353 34985.9854522447 16321.9801330959 49818.1780600003 34685.4278025689 36535.1715728354 38035.2588664375 36275.5461831005 34490.9938685393 34991.5611890019 34304.313225168 33108.431333553 35583.942856327 nan nan nan nan nan nan nan nan 38595.7797941148 43327.6324337489 36730.9601514324 40482.8859974911 39273.8423605047 39031.5383732454 39020.7130954295 36367.1969908246 33593.4967911448 33725.5654016603 33907.6238945871 177558.238086523 170486.879967701 180267.809481349 182470.751052499 105283.72336065 94462.1395767124 99449.3874172147 96258.3675835056 58544.6042014363 68143.5844295158 71825.386412595 61332.1872215308 LPC(14:0) 438399.683099336 627331.390761934 661868.811725856 582255.334667719 641386.95267898 362955.237667359 665464.982845647 712453.377122085 570104.887601474 419951.05877875 607378.778098643 582249.074415612 724696.978625395 594684.393235396 576983.443356086 591069.891785327 526056.323686939 462888.248920645 504619.46406248 546777.989463177 559071.675383304 590898.486155808 520810.185739265 610155.127091336 508079.906857032 690909.840812865 437650.710225479 529133.195428815 559876.67948125 663866.462277278 514447.634041527 614922.416601285 487573.589204747 592431.859483326 466588.746196815 564881.978803886 446237.972380225 456596.09649403 456561.820186663 543586.165928302 479509.009992807 418243.721522805 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187522.696023721 168180.142602457 161688.638496253 196875.953306936 189766.870649612 170344.356974091 165546.65206252 LPE(18:0)_b 662726.401050244 813680.407421628 672012.093152737 721856.405487638 663656.072703729 616844.840368934 590928.190290802 518659.355214788 657210.681310588 574511.580144197 656832.47637433 580391.616524303 649283.599679913 602266.890821222 843858.614780839 897119.341463608 841464.150077516 518155.285316818 964088.555145647 1066721.2348705 821772.898538174 1062127.56647052 925105.505523229 937461.08622988 972023.835882718 762955.827544012 720152.475764004 978049.026401561 961349.812014039 696634.582492378 924446.295524486 722177.606739198 609760.396833219 720238.430161774 823163.690764204 872812.002828041 1063856.75017467 788672.947867897 938787.882228162 883975.777266517 871914.167663119 1043890.26656462 826976.646952881 931449.850672395 748994.969802042 554108.703267126 797362.29000619 901290.827043799 771089.988597685 778777.122647424 807941.569540608 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68959.2497922731 LPC(16:1)_a_b 686328.456479042 2869606.22263233 2881621.17288311 2646435.64354481 3004635.92073232 536130.186329104 3364670.71433655 3444502.49150487 2568465.78233586 652659.14127601 3140140.64407666 2821573.50489028 3520121.39521575 2009943.35655062 2892068.00843658 2639650.35036127 2570857.65477791 657104.86374495 2482230.36389746 2415248.58283238 2573525.8143234 2756693.77590533 2481180.41717937 2814195.53258144 2287671.28496987 3207441.3207748 661537.774510916 2439835.19657365 2524965.7992079 3190641.72792001 2201888.00061614 2966522.79924053 849492.31887373 2898181.0210518 1988419.54904307 2822498.29831053 2045828.49898993 1027081.50505089 2166928.47542417 2412210.2005651 2425750.79423549 2049189.02758078 559023.378864487 2533885.5987433 3054922.8128716 326858.734533989 2862754.0196899 2429193.84601548 2850939.83085271 771809.824930483 856633.598769925 828098.485617727 830481.629783633 835960.857956473 832531.644730066 845424.185156662 838847.239852635 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318217.980835033 291611.513771806 238941.287051443 276261.261203849 SM(d32:1) 266842.633262636 420823.534020806 521234.688614953 454799.665857297 628198.610288043 290500.373611741 600589.948653444 444214.103182693 731783.644790663 579722.033493566 1078322.53894332 958949.039871212 877657.229180788 801614.59605693 1094047.88709916 1028809.23351144 1002838.58701961 367732.718168952 2088243.14785844 1959026.63632437 1674327.47200822 1617804.74121529 1172955.73655955 1434752.62356796 1601424.61107201 1444358.0211818 700246.739332362 1834754.61520847 1801642.15609282 1628820.77633446 1852163.72878925 1367159.18119197 786065.419040912 1427923.23789996 1744111.45112316 1726790.69324789 2080320.05273708 1656428.93304371 2132102.07190129 2461026.66532522 2335569.81316936 2107872.20507024 1094867.86061993 1974212.61203018 1636570.10215012 319578.163651592 1640890.38934462 984711.093860977 1271994.64891816 362809.759689254 510557.079200768 743176.609883813 1096853.12014416 1414638.65213621 1591825.59335035 568765.88624442 572961.49538862 417890.847599314 nan nan nan nan nan nan nan nan 1321357.68268173 1193352.83366414 1716646.17131403 1996609.05521107 2169468.30615317 1425703.98197187 1097833.76322418 490109.885941162 1131628.5253443 1512860.77216961 554393.575932524 2162360.08122964 2002328.83355858 1522985.31324712 1224926.72410175 3041418.0562743 3085960.14386713 1785848.54914782 1813477.71231991 2760840.9923274 2232382.67751787 1635441.52953309 1643815.04219216 PC(28:0) 636224.735471944 1033618.47504518 1477000.90080681 860651.102578284 1354691.75216621 591779.173532192 1091715.3596108 731397.251151497 1560856.93156572 927992.077010919 1659213.51135226 1065612.61403925 830171.355495692 1254327.43422277 1313617.1339836 1741112.80710904 1337568.20961695 427091.222457933 2640538.84039268 3976280.67733034 5230378.29867352 4803109.37714725 2597691.72985819 2832945.98796421 3176901.81805097 3448362.82563067 1122731.08908269 3725829.74508156 3066090.35877823 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3791647.75489758 3180312.88693448 3543321.16275492 2553618.21663478 3956470.91314782 4011467.34793266 3510023.57599986 4205319.35296634 3898009.85486593 3906611.6921437 3978353.47242429 3942961.73817795 3607101.14537125 4598589.29369579 4058078.31531763 3895349.70201633 3970248.56852196 3976872.93450358 3506148.63836629 3813304.55599162 4082005.16139692 3823497.23735051 3966329.11103433 3771412.45104328 3606780.06047135 3961783.62773856 4008996.75725366 3832484.56838489 3696928.31494744 4520705.98000563 3606979.65582329 2852557.55376411 4379965.90737923 3767219.92652454 3567890.28911836 4431851.00617866 5241825.49189696 4799742.30530231 5164168.56194357 4660768.16642844 5151103.96821999 5083672.27444323 5390680.60612496 4542818.89901885 8681.216725 10356.1179 153222.7276 61566.32792 nan nan nan nan 781347.032720808 791220.036715835 810298.427345763 862465.014369538 858818.702590897 946301.792486981 971641.505997917 4850962.48747221 4877772.91606931 4779950.36644466 4810615.25663623 33523224.6318329 34626204.3571118 35985011.1091103 35784611.0129241 24121023.6987801 23731933.3890693 26567093.563487 26621909.3744373 26358124.1385657 28078693.3475211 30140303.2568457 31387562.3112759 PC(36:2) 4954606.69675556 5669571.98330013 5550830.89055782 5818588.22021932 6076229.0007056 5165821.28298558 5678899.01715142 5327759.41730303 4988051.52168129 5364720.95019384 5109811.40758393 5407100.62999758 5828014.01038345 5373505.8821597 4979926.21807635 5324830.46180751 5107488.13572545 5623781.31760018 6275455.96816488 6257050.40597191 5848797.460212 6040528.37238638 5291839.17083955 5467999.56235591 5850205.28112296 6152670.02745491 5793101.91265698 6212965.64452845 6002256.76916183 5629144.92401306 6326019.56462729 5663217.57450924 5530067.46277183 5858841.66765927 5884060.01997066 5459821.0701327 5739021.60742304 6024617.75579877 5697647.13159573 6360398.46304627 6912967.19601126 5401312.4087819 5413685.67239217 5595818.62780576 5291423.04644327 6195568.53057806 5763405.86163867 5082186.89068985 5150413.22304641 10740504.8051639 10420804.2304639 10843125.6392221 10708169.2612197 10652070.7575151 10702394.1858799 10739837.4799046 10934690.2741462 10381076.3052998 73033.64813 62738.9869 341951.3305 158034.3096 257981.1323 85248.34931 69681.35249 58257.69882 7008306.02289784 7172915.63683587 6948144.17935021 7018551.11393514 7207922.8768264 7314662.47322433 7210059.86676916 10873420.6975494 11150223.295363 10790133.2738074 10854706.447376 17977029.3279233 18123326.6328068 17133688.5374062 17066244.961603 32355266.7246859 32374648.2257135 30027233.353206 30240940.1369751 30236387.6213059 35511492.7392056 28728768.3485251 28903202.2586898 SM(d40:1) 548771.262562319 552386.048002828 491848.453205799 318384.209160461 244637.940816138 236354.773347762 174097.495123711 260482.880632042 667435.397950744 487602.267863345 447425.878533013 494869.576016682 469102.514000432 286342.729689971 335074.874017606 533759.77478161 269372.753873483 295666.4576508 655312.218368188 708776.642393626 612583.981670083 648834.910351941 523951.274641299 393397.369335873 574790.069403788 607047.737818329 619921.351503297 896839.766612778 1165458.93687957 715524.900235665 931681.573609398 520580.910886574 322709.487591582 296665.04569286 667217.328410454 380759.634343249 980780.149437057 453613.365462038 483880.826755394 783056.257892835 336265.025016089 709731.872866103 341419.291299052 475536.374817383 372583.609065867 705463.103230442 747801.159876679 682367.092353479 381034.578089235 903463.081041685 625571.146034104 833532.790450264 1367096.19520809 1502357.24020034 1102000.65123017 1541734.05746354 667377.564208526 561115.482690274 nan nan nan nan nan nan nan nan 666245.162457942 873677.121547773 1870315.86082962 2101586.27541449 2025140.68649348 1765259.0111937 954293.002479342 746869.276878941 1241247.6325795 1011235.33892108 1044859.64282144 1196302.82754516 1092434.64955034 1228338.31012949 1038666.70815785 1371926.25369095 1235609.73481088 580028.292756762 519273.814217908 1451675.55180026 1532810.08238364 1162495.08627364 1506281.51753572 PC(38:6) 24155910.6946483 24603460.8570692 25299645.9005843 24002252.3893605 24623556.533559 20830116.0145973 28344384.1916912 29357457.5478845 27678895.8668287 22509992.9049143 27734952.5209538 26801390.6983115 24990644.1610386 31751478.683791 26165752.6106125 27147537.9198537 26246412.3311326 24087774.4519749 24456508.7672575 21880658.4101958 23079780.471151 23609466.230164 27266820.0839546 27273047.5537151 24674651.3405018 24851875.7699968 24404122.5416563 25089062.4543674 23667365.0988104 25971667.4210958 26805838.4521082 28078828.5411423 24999922.4214602 27561088.3242866 25852263.9864368 26557268.1090331 22850365.2246158 23763901.5015624 24964118.7592786 24749794.9242902 25025831.875576 26016154.6375661 21912818.2953853 25930304.8336561 27820063.4399364 20713012.9194231 26299499.2060052 26251162.0256134 29444946.4947541 21922860.052978 23969573.1034492 23472359.4680836 23166602.4400669 22887991.4629051 23278143.8666293 22957535.8519682 23329317.0229483 22330171.3758195 165119.1826 113416.1126 628097.6332 477209.0426 1497460.178 303250.1617 296289.4333 221673.1961 9090142.82571765 9367347.56488877 9658921.01258634 9399507.42140395 9682735.94731914 9838326.64440994 9838873.25591572 22526623.8510598 23052181.0580111 23806629.7467655 23376101.6747582 14423680.6977047 14140042.8610296 17180740.8503742 16951618.1661736 11801640.9362243 12566794.5117075 14849965.3770245 14275524.4950623 12513753.5977965 12203175.807721 13625187.7789966 14526146.0581774 SM(d42:2) 2948868.91466368 3853063.18804541 3788472.02308265 2856896.32416314 1895431.3023368 1554432.01025709 1419954.38759276 2120820.14151657 5220718.13272919 3758249.40278818 2988027.14284398 4146715.38989388 3870535.4933205 2106325.64399137 1599335.37666712 3414526.12650554 1519343.05490175 2598386.61766838 6744957.96729938 7808110.7676293 5540900.24182358 5017149.87155486 3902793.811679 3490255.39088693 4137542.9369186 5797116.01034076 5474665.43938913 8211372.08277619 9325249.28799549 7249766.2666694 9155701.07354317 6301171.00225518 6225669.43610772 5427364.44347826 6525075.78127706 6579571.95340097 7900214.9420537 5009100.71951971 4921809.80910881 7168723.43353097 2821099.16257981 3541668.946452 2690990.96295429 3864084.04434684 3641240.15396802 5356925.12531812 6492327.68298526 5319851.75043152 3955370.14429924 5879469.80403163 4738027.4561666 8119779.72686985 8835163.09701085 9898847.30428193 8572075.55809875 8340635.24765863 7315122.13676016 4113872.13371872 nan nan nan nan nan nan nan nan 5610425.68848203 10545472.4389772 11811120.161681 12660782.4114612 11962855.8746982 11341461.1850213 10579385.9971923 4333488.18076596 8903602.3726461 8628717.90527248 7100518.57978084 19461282.8695042 18159585.1404734 17246836.6600878 16252586.0689886 27145910.0097372 16155105.1627381 10861048.0744744 11302333.2985024 18803449.7007481 18582768.9909785 15094055.0016345 16110077.3220214 SM(d42:1) 847894.351853169 778968.72303642 609429.982134592 365276.221342085 115789.917858282 153399.125374217 37425.1103613291 258154.547305829 1116873.65755471 215498.560025462 282828.583049249 411157.191995689 354334.454582123 99959.9918301333 90629.2103818135 667948.328889261 217626.122273622 205051.177339016 364054.32441001 505130.552647922 364067.048649107 474032.420528162 305147.38441718 275454.577478894 321102.916293893 485046.440988436 350198.759526142 649086.238829846 1234238.11590224 352149.408810906 961332.444605923 225095.755873771 247875.351104672 179134.872060811 1235158.53431662 304910.263790827 1435276.72785024 315159.001517396 298178.271349808 855829.427678446 220931.191207753 820408.755053949 196208.72105696 461856.03711243 204174.781644569 932675.106321087 560460.156162158 709499.667260585 274421.369718304 879677.084356549 790213.946677966 1389129.70053101 1701816.83835482 1483187.6023097 1295795.8144484 1342358.31527655 1244062.59017858 654087.582593444 nan nan nan nan nan nan nan nan 190885.569123758 499214.565626335 784917.422779408 601973.058317921 592343.230503457 560298.018114896 623944.996165577 706119.984909376 1971154.52521939 1654146.37346516 1511123.4784452 5373768.19083515 3916590.98529526 7048421.87046864 6848584.97812406 1780886.97439439 3563184.0363329 3650570.72343527 4012631.0895489 4157547.1251973 3499291.92047805 4176957.800477 3720508.02021937 PC(40:8) 1528757.9900176 1752814.81936439 1865070.3908615 1757860.01750058 1999610.09197424 1487849.8893601 2214031.01374668 2247280.8504803 2072356.35921478 1752523.48840428 2033556.97497532 2117710.66661949 2077048.54517222 2494559.78608743 2005693.62074204 2191333.77911937 2016426.42179128 1724274.24478798 1927969.64127685 1789039.5698021 1813474.97661579 1703478.08884939 1989762.79012108 2007337.54110355 1827879.3983149 2035561.36028731 1689355.30972254 2002486.15581041 1721680.51406127 2195661.65308004 1982925.21641374 2053395.00412356 1854901.02015384 1951073.89185966 1768353.76644303 1914272.55725933 1675876.36116818 1802011.56244451 1893349.47928918 1905121.75493788 1859287.03055326 1703071.06170928 1418608.83241192 1888332.38124359 1949437.5409526 1178880.32421631 1811516.99678805 1692106.93894861 1903844.77619317 1415300.62494693 1484325.15414595 1482112.8942353 1566898.22099936 1528852.52807639 1464442.01001259 1402717.28208755 1353846.22564919 1626655.80453178 42366.49961 30934.33446 159374.5086 123753.7321 249673.9072 61935.98258 71244.76441 54405.32368 3125719.14263879 3192959.99631982 3268959.93550926 3202349.60666738 3101138.19892971 2906886.63849599 2811304.78941462 1429113.77321955 1571201.32560489 1496606.87797519 1367590.18565763 1751737.64165769 1775821.68667404 1961947.1656032 1990165.80311134 2395500.7471119 2425856.31570295 2757553.9823121 2763138.91722077 2338636.96803902 2384692.23127179 2616015.16119815 2640695.45439091 PC(40:6) 13094336.9688595 14071135.2640644 13306981.0158347 13563518.7093901 13681212.711498 13296668.0678927 14260159.6100445 14116314.2607698 14630023.2835505 14521031.7273231 14393867.8305443 14250647.2147735 13983249.3685864 14668537.3613362 14000049.092486 14087630.3898574 14075019.8432729 13954282.6121694 13380020.3534759 12855693.8373147 13339328.0557206 13553146.259173 13693725.3433605 14089922.8238401 13784478.5250955 13786123.9885397 14467040.0258403 14010764.072555 13584274.9613083 13378110.4714859 14184215.5123083 13614792.549351 13320870.9122089 13133752.5260916 13061682.8774625 13281322.3502099 13593757.9882081 13990579.9465207 13720890.4570824 13434247.592266 13565946.5603272 13716435.9913943 13182018.6639872 14060434.4353798 14020933.9760867 14154956.5458215 14187518.0109471 13330663.0538898 13499301.7490517 12241559.373105 12890110.1635878 12919795.1647267 12723999.0249623 12615818.0362192 12392737.7547135 12359423.7976911 12314059.9411467 11791007.4971211 58384.07111 43016.82604 118071.0995 84790.30949 478401.1336 89036.77573 54042.77348 52120.7683 14219881.823151 14970823.0998017 14671098.1655636 14354973.6572079 14313231.4727544 14730160.4306679 14540539.6269166 12864224.8211686 12917068.3146413 12543419.5896317 12295309.2263279 3723316.57867994 3696438.16675656 3737317.65770151 3705672.53674438 2079092.86008886 2064025.01799907 2032439.08377686 2114049.30097151 2066043.88378494 2116537.97691942 2092827.74160442 2107620.3578974 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name formula mz neutral_mass refmet_name rt dimethylglycine C4 H9 N O2 104.070976 103.0637 Dimethylglycine 0.64 aminobutyrate C4 H9 N O2 104.070976 103.0637 Aminobutyric acid 0.64 choline C5 H13 N O 104.107476 103.1002 Choline 0.63 uracil C4 H4 N2 O2 113.034676 112.0274 Uracil 1.83 2-acetylpyrrolidine C6 H11 N O 114.091576 113.0843 2-Acetylpyrrolidine 4.14 proline C5 H9 N O2 116.073576 115.0663 Proline 0.71 valine C5 H11 N O2 118.086376 117.0791 Valine 0.8 niacinamide C6 H6 N2 O 123.055976 122.0487 Niacinamide 1.35 pyroglutamate C5 H7 N O3 130.050176 129.0429 Pyroglutamic acid 1.19 Isoleucine C6 H13 N O2 132.101676 131.0944 Isoleucine 1.81 leucine C6 H13 N O2 132.101776 131.0945 Leucine 1.94 leucine+ isoleucine C6 H13 N O2 132.101776 131.0945 Leucine/Isoleucine 1.94 hypoxanthine C5 H4 N4 O 137.046476 136.0392 Hypoxanthine 1.32 urocanate C6 H6 N2 O2 139.050876 138.0436 Urocanic acid 1.32 spermidine C7 H19 N3 146.165176 145.1579 Spermidine 0.47 glutamine C5 H10 N2 O3 147.076376 146.0691 Glutamine 0.62 methionine C5 H11 N O2 S 150.056776 149.0495 Methionine 1.12 guanine C5 H5 N5 O 152.057176 151.0499 Guanine 1.25 S-allylcysteine C6 H11 N O2 S 162.058576 161.0513 S-Allylcysteine 2.37 phenylalanine C9 H11 N O2 166.085276 165.078 Phenylalanine 2.9 N-acetylaspartate C6 H9 N O5 176.055976 175.0487 N-Acetylaspartic acid 1.13 glucose C6 H12 O6 181.070376 180.0631 Glucose 0.77 Car(2:0) C9 H17 N O4 204.123576 203.1163 CAR(2:0) 1.08 tryptophan C11 H12 N2 O2 205.097176 204.0899 Tryptophan 3.59 kynurenine C10 H12 N2 O3 209.092376 208.0851 Kynurenine 2.66 FA(12:0-NH2) C12 H25 N O2 216.195376 215.1881 Aminododecanoic acid 8.03 Car(3:0) C10 H19 N O4 218.138876 217.1316 CAR(3:0) 2.19 pantothenate C9 H17 N O5 220.118376 219.1111 Pantothenic acid 3.41 diethylphthalate C12 H14 O4 223.097176 222.0899 Diethyl phthalate 8.26 Leu-Pro C11 H20 N2 O3 229.152976 228.1457 Leu-Pro 1.73 Ile-Pro C11 H20 N2 O3 229.154476 228.1472 Ile-Pro 1.86 Ile-Val C11 H22 N2 O3 231.170076 230.1628 Ile-Val 3.71 Car(3:0, 2-CH3) C11 H21 N O4 232.154276 231.147 CAR(4:0)_rp_a 3.03 Car(4:0) C11 H21 N O4 232.154876 231.1476 CAR(4:0)_rp_b 3.1 cytidine C9 H13 N3 O5 244.092576 243.0853 Cytidine 0.99 Car(5:1) C12 H21 N O4 244.154276 243.147 CAR(5:1) 3.68 N-undecanoylglycine C13 H25 N O3 244.190576 243.1833 N-Undecanoylglycine 8.43 Car(5:0) C12 H23 N O4 246.170076 245.1628 CAR(5:0)_rp_b 3.87 Car(4:0,3-CH3) C12 H23 N O4 246.170076 245.1628 CAR(5:0)_rp_a 3.87 Car(5:0) isomers C12 H23 N O4 246.170076 245.1628 CAR(5:0) 3.87 Car(4:0-OH) C11 H21 N O5 248.146576 247.1393 CAR(4:0(OH)) 1.8 FA(16:1) C16 H30 O2 255.231676 254.2244 Palmitoleic acid 11.1 sn-glycero-3-phosphocholine C8 H20 N O6 P 258.111076 257.1038 sn-Glycero-3-phosphocholine 0.64 Car(6:0) C13 H25 N O4 260.185776 259.1785 CAR(6:0) 4.99 gamma-glutamylisoleucine C11 H20 N2 O5 261.143376 260.1361 gamma-Glutamylisoleucine 3.99 gamma-glutamylleucine C11 H20 N2 O5 261.144076 260.1368 gamma-Glutamylleucine 4.14 Car(5:0-OH) C12 H23 N O5 262.164976 261.1577 CAR(5:0(OH)) 2.52 deoxyguanosine C10 H13 N5 O4 268.104576 267.0973 Deoxyguanosine 2.4 inosine C10 H12 N4 O5 269.089176 268.0819 Inosine 2.4 sphinganine (C16) C16 H35 N O2 274.274376 273.2671 C16 Sphinganine 8.43 monoethylhexyl phthalate C16 H22 O4 279.159676 278.1524 Monoethylhexyl phthalic acid 10.28 FA(18:2) C18 H32 O2 281.247176 280.2399 Octadecadienoic acid 11.35 FA(18:1) C18 H34 O2 283.263576 282.2563 Oleic acid 11.61 Car(8:1) C15 H27 N O4 286.200876 285.1936 CAR(8:1) 6.02 Car(8:0) C15 H29 N O4 288.216976 287.2097 CAR(8:0) 6.7 Glu-Phe C14 H18 N2 O5 295.128376 294.1211 Glu-Phe 4.34 5'-methylthioadenosine C11 H15 N5 O3 S 298.097176 297.0899 5'-Methylthioadenosine 3.95 sphingosine (C18) C18 H37 N O2 300.289776 299.2825 Sphingosine 9.56 Car(9:0) C16 H31 N O4 302.232076 301.2248 CAR(9:0) 7.36 sphinganine (C18) C18 H39 N O2 302.305276 301.298 Sphinganine 9.7 MG(14:0) C17 H34 O4 303.249976 302.2427 MG(14:0) 10.98 Car(8:0-OH) C15 H29 N O5 304.211476 303.2042 CAR(8:0(OH)) 5.59 N-acetylneuraminate C11 H19 N O9 310.114176 309.1069 N-Acetylneuraminic acid 0.72 benzylbutylphthalate C19 H20 O4 313.144276 312.137 Benzyl butyl phthalate 10.23 Car(10:1) C17 H31 N O4 314.232476 313.2252 CAR(10:1) 7.47 Car(10:0) C17 H33 N O4 316.248276 315.241 CAR(10:0) 7.92 Car(11:0) C18 H35 N O4 330.263576 329.2563 CAR(11:0) 8.39 MG(16:0) C19 H38 O4 331.285476 330.2782 MG(16:0) 11.38 Car(10:0-OH) C17 H33 N O5 332.242776 331.2355 CAR(10:0(OH)) 7.14 Car(12:1) C19 H35 N O4 342.263776 341.2565 CAR(12:1) 8.39 Car(12:0) C19 H37 N O4 344.280376 343.2731 CAR(12:0) 8.79 MG(18:1)_b C21 H40 O4 357.300576 356.2933 MG(18:1)_rp_b 11.48 MG(18:1)_a_b C21 H40 O4 357.300676 356.2934 MG(18:1) 11.48 GMP C10 H14 N5 O8 P 364.065376 363.0581 GMP 1.25 Car(14:2) C21 H37 N O4 368.279476 367.2722 CAR(14:2) 8.76 cholesterol C27 H44 369.351776 368.3445 Cholesterol 13.47 Car(14:1) C21 H39 N O4 370.295976 369.2887 CAR(14:1) 9.13 Car(14:0) C21 H41 N O4 372.311976 371.3047 CAR(14:0) 9.44 sphingosine-1P (C18) C18 H38 N O5 P 380.255976 379.2487 Sphingosine 1-phosphate 10.66 bis(2-ethylhexyl)phthalate C24 H38 O4 391.284876 390.2776 bis(2-Ethylhexyl)phthalic acid 11.9 Car(16:3) C23 H39 N O4 394.295776 393.2885 CAR(16:3) 9.13 Car(16:2) C23 H41 N O4 396.310876 395.3036 CAR(16:2) 9.46 Car(16:1) C23 H43 N O4 398.327776 397.3205 CAR(16:1) 9.62 Car(16:0) C23 H45 N O4 400.343476 399.3362 CAR(16:0) 9.93 Car(18:2) C25 H45 N O4 424.343276 423.336 CAR(18:2) 9.8 Car(18:1) C25 H47 N O4 426.359076 425.3518 CAR(18:1) 10.04 Car(18:0) C25 H49 N O4 428.374976 427.3677 CAR(18:0) 10.31 alpha-tocopherol C29 H50 O2 431.387576 430.3803 alpha-Tocopherol 13.4 Car(20:0) C27 H53 N O4 456.404676 455.3974 CAR(20:0) 10.6 glycocholate C26 H43 N O6 466.316476 465.3092 Glycocholic acid 9.55 LPC(14:0) C22 H46 N O7 P 468.308776 467.3015 LPC(14:0) 10.56 LPE(18:2)_b C23 H44 N O7 P 478.293476 477.2862 LPE(18:2)_rp_b 10.8 LPE(18:0)_b C23 H48 N O7 P 482.324876 481.3176 LPE(18:0)_rp_b 11.43 LPC(15:0) C23 H48 N O7 P 482.326076 481.3188 LPC(15:0) 10.99 LPC(16:1)_a_b C24 H48 N O7 P 494.325076 493.3178 LPC(16:1) 10.73 LPC(16:0)_a_b C24 H50 N O7 P 496.341176 495.3339 LPC(16:0) 11.04 LPC(16:0)_b C24 H50 N O7 P 496.341276 495.334 LPC(16:0)_rp_b 11.04 LPC(17:0)_a_b C25 H52 N O7 P 510.355076 509.3478 LPC(17:0) 11.26 LPC(18:2)_b C26 H50 N O7 P 520.339176 519.3319 LPC(18:2)_rp_b 10.91 LPC(18:2)_a_b C26 H50 N O7 P 520.339376 519.3321 LPC(18:2) 10.91 LPC(18:1)_b C26 H52 N O7 P 522.357176 521.3499 LPC(18:1)_rp_b 11.17 LPC(20:4)_a_b C28 H50 N O7 P 544.341076 543.3338 LPC(20:4) 10.9 LPC(20:4)_b C28 H50 N O7 P 544.341176 543.3339 LPC(20:4)_rp_b 10.91 LPC(20:3)_b C28 H52 N O7 P 546.354876 545.3476 LPC(20:3)_rp_b 11.44 LPC(20:3)_a_b C28 H52 N O7 P 546.354976 545.3477 LPC(20:3) 11.45 LPC(20:0) C28 H58 N O7 P 552.402776 551.3955 LPC(20:0) 11.76 DG(32:1) C35 H66 O5 567.498676 566.4914 DG(32:1) 14.34 DG(32:0) C35 H68 O5 569.514576 568.5073 DG(32:0) 15.14 DG(34:2) C37 H68 O5 593.514476 592.5072 DG(34:2) 14.65 DG(34:1) C37 H70 O5 595.531776 594.5245 DG(34:1) 15.38 DG(36:3) C39 H70 O5 619.530676 618.5234 DG(36:3) 14.86 DG(18:1_18:1) C39 H72 O5 621.547276 620.54 DG(18:1_18:1) 15.63 SM(d32:2) C37 H73 N2 O6 P 673.527976 672.5207 SM(d32:2) 12.18 SM(d32:1) C37 H75 N2 O6 P 675.544676 674.5374 SM(d32:1) 12.45 PC(28:0) C36 H72 N O8 P 678.507276 677.5 PC(28:0) 12.55 SM(d34:2) C39 H77 N2 O6 P 701.561076 700.5538 SM(d34:2) 12.56 PC(30:0) C38 H76 N O8 P 706.540476 705.5332 PC(30:0) 13.02 SM(d36:2) C41 H81 N2 O6 P 729.593176 728.5859 SM(d36:2) 13.02 PC(32:2) C40 H76 N O8 P 730.539176 729.5319 PC(32:2) 12.75 SM(d36:1) C41 H83 N2 O6 P 731.609076 730.6018 SM(d36:1) 13.45 PC(32:1) C40 H78 N O8 P 732.556776 731.5495 PC(32:1) 13.06 PC(32:0) C40 H80 N O8 P 734.572476 733.5652 PC(32:0) 13.5 PC(33:2) C41 H78 N O8 P 744.552076 743.5448 PC(33:2) 12.98 PC(34:4) C42 H76 N O8 P 754.539576 753.5323 PC(34:4) 12.71 PC(34:3) C42 H78 N O8 P 756.553676 755.5464 PC(34:3) 12.99 PC(34:2) C42 H80 N O8 P 758.571876 757.5646 PC(34:2) 13.26 SM(d38:1) C43 H87 N2 O6 P 759.636676 758.6294 SM(d38:1) 14.15 PC(34:1) C42 H82 N O8 P 760.588076 759.5808 PC(34:1) 13.7 PC(35:2) C43 H82 N O8 P 772.587476 771.5802 PC(35:2) 13.47 PC(36:4) C44 H80 N O8 P 782.570176 781.5629 PC(36:4) 13 PC(36:3) C44 H82 N O8 P 784.587476 783.5802 PC(36:3) 13.38 PC(36:2) C44 H84 N O8 P 786.603076 785.5958 PC(36:2) 13.93 SM(d40:1) C45 H91 N2 O6 P 787.670076 786.6628 SM(d40:1) 15.17 PC(38:6) C46 H80 N O8 P 806.572476 805.5652 PC(38:6) 13.09 SM(d42:2) C47 H93 N2 O6 P 813.686576 812.6793 SM(d42:2) 15.29 SM(d42:1) C47 H95 N2 O6 P 815.701276 814.694 SM(d42:1) 16.52 PC(40:8) C48 H80 N O8 P 830.569076 829.5618 PC(40:8) 13.3 PC(40:6) C48 H84 N O8 P 834.604076 833.5968 PC(40:6) 13.75 METABOLITES_END #END