#METABOLOMICS WORKBENCH chl2029_20210127_123932 DATATRACK_ID:2428 STUDY_ID:ST001680 ANALYSIS_ID:AN002738 PROJECT_ID:PR001079 VERSION 1 CREATED_ON February 3, 2021, 9:48 am #PROJECT PR:PROJECT_TITLE Metabolome of NAFLD in high fat diet mouse model PR:PROJECT_SUMMARY We investigated the effects of a RAR beta 2 agonist, AC261066, on the hepatic PR:PROJECT_SUMMARY metabolites changed in high fat fed NAFLD mouse model. We suggest that AC261066 PR:PROJECT_SUMMARY has potential therapeutic relevance for the prevention/treatment of NAFLD and PR:PROJECT_SUMMARY NASH. PR:INSTITUTE Weill Cornell Medical College PR:LABORATORY Lorraine Gudas PR:LAST_NAME Lorraine PR:FIRST_NAME Gudas PR:ADDRESS 1300 York Ave, New York, NY, 10065, USA PR:EMAIL chl2029@med.cornell.edu PR:PHONE 646-3094389 #STUDY ST:STUDY_TITLE Metabolome of NAFLD in high fat diet mouse model ST:STUDY_SUMMARY We investigated the effects of a RAR beta 2 agonist, AC261066, on the hepatic ST:STUDY_SUMMARY metabolites changed in high fat fed NAFLD mouse model. We suggest that AC261066 ST:STUDY_SUMMARY has potential therapeutic relevance for the prevention/treatment of NAFLD and ST:STUDY_SUMMARY NASH. ST:INSTITUTE Weill Cornell Medicine ST:LAST_NAME Gudas ST:FIRST_NAME Lorraine ST:ADDRESS 1300 York Ave ST:EMAIL chl2029@med.cornell.edu ST:PHONE 646-3094389 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - anp-neg-Control-217 Treatment:chow RAW_FILE_NAME=anp-neg-Control-217 SUBJECT_SAMPLE_FACTORS - anp-neg-Control-217b Treatment:chow RAW_FILE_NAME=anp-neg-Control-217b SUBJECT_SAMPLE_FACTORS - anp-neg-Control-316 Treatment:chow RAW_FILE_NAME=anp-neg-Control-316 SUBJECT_SAMPLE_FACTORS - anp-neg-Control-316b Treatment:chow RAW_FILE_NAME=anp-neg-Control-316b SUBJECT_SAMPLE_FACTORS - anp-neg-Control-317 Treatment:chow RAW_FILE_NAME=anp-neg-Control-317 SUBJECT_SAMPLE_FACTORS - anp-neg-Control-317b Treatment:chow RAW_FILE_NAME=anp-neg-Control-317b SUBJECT_SAMPLE_FACTORS - anp-neg-Control-417 Treatment:chow RAW_FILE_NAME=anp-neg-Control-417 SUBJECT_SAMPLE_FACTORS - anp-neg-Control-417b Treatment:chow RAW_FILE_NAME=anp-neg-Control-417b SUBJECT_SAMPLE_FACTORS - anp-neg-HFD-216 Treatment:high fat diet RAW_FILE_NAME=anp-neg-HFD-216 SUBJECT_SAMPLE_FACTORS - anp-neg-HFD-217 Treatment:high fat diet RAW_FILE_NAME=anp-neg-HFD-217 SUBJECT_SAMPLE_FACTORS - anp-neg-HFD-217b Treatment:high fat diet RAW_FILE_NAME=anp-neg-HFD-217b SUBJECT_SAMPLE_FACTORS - anp-neg-HFD-316 Treatment:high fat diet RAW_FILE_NAME=anp-neg-HFD-316 SUBJECT_SAMPLE_FACTORS - anp-neg-HFD-317 Treatment:high fat diet RAW_FILE_NAME=anp-neg-HFD-317 SUBJECT_SAMPLE_FACTORS - anp-neg-HFD-416 Treatment:high fat diet RAW_FILE_NAME=anp-neg-HFD-416 SUBJECT_SAMPLE_FACTORS - anp-neg-HFD-417 Treatment:high fat diet RAW_FILE_NAME=anp-neg-HFD-417 SUBJECT_SAMPLE_FACTORS - anp-neg-HFD-4217 Treatment:high fat diet RAW_FILE_NAME=anp-neg-HFD-4217 SUBJECT_SAMPLE_FACTORS - anp-neg-HFD-Drug-116 Treatment:high fat diet+AC261066 RAW_FILE_NAME=anp-neg-HFD-Drug-116 SUBJECT_SAMPLE_FACTORS - anp-neg-HFD-Drug-116b Treatment:high fat diet+AC261067 RAW_FILE_NAME=anp-neg-HFD-Drug-116b SUBJECT_SAMPLE_FACTORS - anp-neg-HFD-Drug-217 Treatment:high fat diet+AC261068 RAW_FILE_NAME=anp-neg-HFD-Drug-217 SUBJECT_SAMPLE_FACTORS - anp-neg-HFD-Drug-217b Treatment:high fat diet+AC261069 RAW_FILE_NAME=anp-neg-HFD-Drug-217b SUBJECT_SAMPLE_FACTORS - anp-neg-HFD-Drug-316 Treatment:high fat diet+AC261070 RAW_FILE_NAME=anp-neg-HFD-Drug-316 SUBJECT_SAMPLE_FACTORS - anp-neg-HFD-Drug-316b Treatment:high fat diet+AC261071 RAW_FILE_NAME=anp-neg-HFD-Drug-316b SUBJECT_SAMPLE_FACTORS - anp-neg-HFD-Drug-417 Treatment:high fat diet+AC261072 RAW_FILE_NAME=anp-neg-HFD-Drug-417 SUBJECT_SAMPLE_FACTORS - anp-neg-HFD-Drug-417b Treatment:high fat diet+AC261073 RAW_FILE_NAME=anp-neg-HFD-Drug-417b SUBJECT_SAMPLE_FACTORS - anp-pos-Control-217 Treatment:chow RAW_FILE_NAME=anp-pos-Control-217 SUBJECT_SAMPLE_FACTORS - anp-pos-Control-217b Treatment:chow RAW_FILE_NAME=anp-pos-Control-217b SUBJECT_SAMPLE_FACTORS - anp-pos-Control-316 Treatment:chow RAW_FILE_NAME=anp-pos-Control-316 SUBJECT_SAMPLE_FACTORS - anp-pos-Control-316b Treatment:chow RAW_FILE_NAME=anp-pos-Control-316b SUBJECT_SAMPLE_FACTORS - anp-pos-Control-317 Treatment:chow RAW_FILE_NAME=anp-pos-Control-317 SUBJECT_SAMPLE_FACTORS - anp-pos-Control-317b Treatment:chow RAW_FILE_NAME=anp-pos-Control-317b SUBJECT_SAMPLE_FACTORS - anp-pos-Control-417 Treatment:chow RAW_FILE_NAME=anp-pos-Control-417 SUBJECT_SAMPLE_FACTORS - anp-pos-Control-417b Treatment:chow RAW_FILE_NAME=anp-pos-Control-417b SUBJECT_SAMPLE_FACTORS - anp-pos-HFD-216 Treatment:high fat diet RAW_FILE_NAME=anp-pos-HFD-216 SUBJECT_SAMPLE_FACTORS - anp-pos-HFD-217 Treatment:high fat diet RAW_FILE_NAME=anp-pos-HFD-217 SUBJECT_SAMPLE_FACTORS - anp-pos-HFD-217b Treatment:high fat diet RAW_FILE_NAME=anp-pos-HFD-217b SUBJECT_SAMPLE_FACTORS - anp-pos-HFD-316 Treatment:high fat diet RAW_FILE_NAME=anp-pos-HFD-316 SUBJECT_SAMPLE_FACTORS - anp-pos-HFD-317 Treatment:high fat diet RAW_FILE_NAME=anp-pos-HFD-317 SUBJECT_SAMPLE_FACTORS - anp-pos-HFD-416 Treatment:high fat diet RAW_FILE_NAME=anp-pos-HFD-416 SUBJECT_SAMPLE_FACTORS - anp-pos-HFD-417 Treatment:high fat diet RAW_FILE_NAME=anp-pos-HFD-417 SUBJECT_SAMPLE_FACTORS - anp-pos-HFD-4217 Treatment:high fat diet RAW_FILE_NAME=anp-pos-HFD-4217 SUBJECT_SAMPLE_FACTORS - anp-pos-HFD-Drug-116 Treatment:high fat diet+AC261066 RAW_FILE_NAME=anp-pos-HFD-Drug-116 SUBJECT_SAMPLE_FACTORS - anp-pos-HFD-Drug-116b Treatment:high fat diet+AC261067 RAW_FILE_NAME=anp-pos-HFD-Drug-116b SUBJECT_SAMPLE_FACTORS - anp-pos-HFD-Drug-217 Treatment:high fat diet+AC261068 RAW_FILE_NAME=anp-pos-HFD-Drug-217 SUBJECT_SAMPLE_FACTORS - anp-pos-HFD-Drug-217b Treatment:high fat diet+AC261069 RAW_FILE_NAME=anp-pos-HFD-Drug-217b SUBJECT_SAMPLE_FACTORS - anp-pos-HFD-Drug-316 Treatment:high fat diet+AC261070 RAW_FILE_NAME=anp-pos-HFD-Drug-316 SUBJECT_SAMPLE_FACTORS - anp-pos-HFD-Drug-316b Treatment:high fat diet+AC261071 RAW_FILE_NAME=anp-pos-HFD-Drug-316b SUBJECT_SAMPLE_FACTORS - anp-pos-HFD-Drug-417 Treatment:high fat diet+AC261072 RAW_FILE_NAME=anp-pos-HFD-Drug-417 SUBJECT_SAMPLE_FACTORS - anp-pos-HFD-Drug-417b Treatment:high fat diet+AC261073 RAW_FILE_NAME=anp-pos-HFD-Drug-417b SUBJECT_SAMPLE_FACTORS - C18-neg-Control-217 Treatment:chow RAW_FILE_NAME=C18-neg-Control-217 SUBJECT_SAMPLE_FACTORS - C18-neg-Control-217b Treatment:chow RAW_FILE_NAME=C18-neg-Control-217b SUBJECT_SAMPLE_FACTORS - C18-neg-Control-316 Treatment:chow RAW_FILE_NAME=C18-neg-Control-316 SUBJECT_SAMPLE_FACTORS - C18-neg-Control-316b Treatment:chow RAW_FILE_NAME=C18-neg-Control-316b SUBJECT_SAMPLE_FACTORS - C18-neg-Control-317 Treatment:chow RAW_FILE_NAME=C18-neg-Control-317 SUBJECT_SAMPLE_FACTORS - C18-neg-Control-317b Treatment:chow RAW_FILE_NAME=C18-neg-Control-317b SUBJECT_SAMPLE_FACTORS - C18-neg-Control-417 Treatment:chow RAW_FILE_NAME=C18-neg-Control-417 SUBJECT_SAMPLE_FACTORS - C18-neg-Control-417b Treatment:chow RAW_FILE_NAME=C18-neg-Control-417b SUBJECT_SAMPLE_FACTORS - C18-neg-HFD-216 Treatment:high fat diet RAW_FILE_NAME=C18-neg-HFD-216 SUBJECT_SAMPLE_FACTORS - C18-neg-HFD-217 Treatment:high fat diet RAW_FILE_NAME=C18-neg-HFD-217 SUBJECT_SAMPLE_FACTORS - C18-neg-HFD-217b Treatment:high fat diet RAW_FILE_NAME=C18-neg-HFD-217b SUBJECT_SAMPLE_FACTORS - C18-neg-HFD-316 Treatment:high fat diet RAW_FILE_NAME=C18-neg-HFD-316 SUBJECT_SAMPLE_FACTORS - C18-neg-HFD-317 Treatment:high fat diet RAW_FILE_NAME=C18-neg-HFD-317 SUBJECT_SAMPLE_FACTORS - C18-neg-HFD-416 Treatment:high fat diet RAW_FILE_NAME=C18-neg-HFD-416 SUBJECT_SAMPLE_FACTORS - C18-neg-HFD-417 Treatment:high fat diet RAW_FILE_NAME=C18-neg-HFD-417 SUBJECT_SAMPLE_FACTORS - C18-neg-HFD-4217 Treatment:high fat diet RAW_FILE_NAME=C18-neg-HFD-4217 SUBJECT_SAMPLE_FACTORS - C18-neg-HFD-Drug-116 Treatment:high fat diet+AC261066 RAW_FILE_NAME=C18-neg-HFD-Drug-116 SUBJECT_SAMPLE_FACTORS - C18-neg-HFD-Drug-116b Treatment:high fat diet+AC261067 RAW_FILE_NAME=C18-neg-HFD-Drug-116b SUBJECT_SAMPLE_FACTORS - C18-neg-HFD-Drug-217 Treatment:high fat diet+AC261068 RAW_FILE_NAME=C18-neg-HFD-Drug-217 SUBJECT_SAMPLE_FACTORS - C18-neg-HFD-Drug-217b Treatment:high fat diet+AC261069 RAW_FILE_NAME=C18-neg-HFD-Drug-217b SUBJECT_SAMPLE_FACTORS - C18-neg-HFD-Drug-316 Treatment:high fat diet+AC261070 RAW_FILE_NAME=C18-neg-HFD-Drug-316 SUBJECT_SAMPLE_FACTORS - C18-neg-HFD-Drug-316b Treatment:high fat diet+AC261071 RAW_FILE_NAME=C18-neg-HFD-Drug-316b SUBJECT_SAMPLE_FACTORS - C18-neg-HFD-Drug-417 Treatment:high fat diet+AC261072 RAW_FILE_NAME=C18-neg-HFD-Drug-417 SUBJECT_SAMPLE_FACTORS - C18-neg-HFD-Drug-417b Treatment:high fat diet+AC261073 RAW_FILE_NAME=C18-neg-HFD-Drug-417b SUBJECT_SAMPLE_FACTORS - C18-pos-Control-217 Treatment:chow RAW_FILE_NAME=C18-pos-Control-217 SUBJECT_SAMPLE_FACTORS - C18-pos-Control-217b Treatment:chow RAW_FILE_NAME=C18-pos-Control-217b SUBJECT_SAMPLE_FACTORS - C18-pos-Control-316 Treatment:chow RAW_FILE_NAME=C18-pos-Control-316 SUBJECT_SAMPLE_FACTORS - C18-pos-Control-316b Treatment:chow RAW_FILE_NAME=C18-pos-Control-316b SUBJECT_SAMPLE_FACTORS - C18-pos-Control-317 Treatment:chow RAW_FILE_NAME=C18-pos-Control-317 SUBJECT_SAMPLE_FACTORS - C18-pos-Control-317b Treatment:chow RAW_FILE_NAME=C18-pos-Control-317b SUBJECT_SAMPLE_FACTORS - C18-pos-Control-417 Treatment:chow RAW_FILE_NAME=C18-pos-Control-417 SUBJECT_SAMPLE_FACTORS - C18-pos-Control-417b Treatment:chow RAW_FILE_NAME=C18-pos-Control-417b SUBJECT_SAMPLE_FACTORS - C18-pos-HFD-216 Treatment:high fat diet RAW_FILE_NAME=C18-pos-HFD-216 SUBJECT_SAMPLE_FACTORS - C18-pos-HFD-217 Treatment:high fat diet RAW_FILE_NAME=C18-pos-HFD-217 SUBJECT_SAMPLE_FACTORS - C18-pos-HFD-217b Treatment:high fat diet RAW_FILE_NAME=C18-pos-HFD-217b SUBJECT_SAMPLE_FACTORS - C18-pos-HFD-316 Treatment:high fat diet RAW_FILE_NAME=C18-pos-HFD-316 SUBJECT_SAMPLE_FACTORS - C18-pos-HFD-317 Treatment:high fat diet RAW_FILE_NAME=C18-pos-HFD-317 SUBJECT_SAMPLE_FACTORS - C18-pos-HFD-416 Treatment:high fat diet RAW_FILE_NAME=C18-pos-HFD-416 SUBJECT_SAMPLE_FACTORS - C18-pos-HFD-417 Treatment:high fat diet RAW_FILE_NAME=C18-pos-HFD-417 SUBJECT_SAMPLE_FACTORS - C18-pos-HFD-4217 Treatment:high fat diet RAW_FILE_NAME=C18-pos-HFD-4217 SUBJECT_SAMPLE_FACTORS - C18-pos-HFD-Drug-116 Treatment:high fat diet+AC261066 RAW_FILE_NAME=C18-pos-HFD-Drug-116 SUBJECT_SAMPLE_FACTORS - C18-pos-HFD-Drug-116b Treatment:high fat diet+AC261067 RAW_FILE_NAME=C18-pos-HFD-Drug-116b SUBJECT_SAMPLE_FACTORS - C18-pos-HFD-Drug-217 Treatment:high fat diet+AC261068 RAW_FILE_NAME=C18-pos-HFD-Drug-217 SUBJECT_SAMPLE_FACTORS - C18-pos-HFD-Drug-217b Treatment:high fat diet+AC261069 RAW_FILE_NAME=C18-pos-HFD-Drug-217b SUBJECT_SAMPLE_FACTORS - C18-pos-HFD-Drug-316 Treatment:high fat diet+AC261070 RAW_FILE_NAME=C18-pos-HFD-Drug-316 SUBJECT_SAMPLE_FACTORS - C18-pos-HFD-Drug-316b Treatment:high fat diet+AC261071 RAW_FILE_NAME=C18-pos-HFD-Drug-316b SUBJECT_SAMPLE_FACTORS - C18-pos-HFD-Drug-417 Treatment:high fat diet+AC261072 RAW_FILE_NAME=C18-pos-HFD-Drug-417 SUBJECT_SAMPLE_FACTORS - C18-pos-HFD-Drug-417b Treatment:high fat diet+AC261073 RAW_FILE_NAME=C18-pos-HFD-Drug-417b #COLLECTION CO:COLLECTION_SUMMARY At the termination of the treatments, after fasting overnight mice were CO:COLLECTION_SUMMARY sacrificed by cervical dislocation and liver samples were harvested for CO:COLLECTION_SUMMARY analysis. CO:SAMPLE_TYPE Liver #TREATMENT TR:TREATMENT_SUMMARY Wild-type (wt) male C57BL/6 mice (6-7 weeks old) were maintained on either a TR:TREATMENT_SUMMARY standard laboratory chow (Con) diet with 13 % kcal fat (diet no. 5053, Pico TR:TREATMENT_SUMMARY Diet, St. Louis, MO), or a high fat diet (HFD) with 60% kcal from fat (diet no. TR:TREATMENT_SUMMARY 58125, Test Diet, Inc., St. Louis, MO) for 4 months. Two months after the start TR:TREATMENT_SUMMARY of the HFD, the mice were further split into three groups for 2 months to remain TR:TREATMENT_SUMMARY on (i) chow plus drinking water with 0.2 % DMSO; (ii) HFD plus drinking water TR:TREATMENT_SUMMARY containing 0.2 % DMSO; or (iii) HFD plus 3 mg AC261066 per 100 ml drinking water TR:TREATMENT_SUMMARY with 0.2 % DMSO. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY The snap frozen liver samples were incubated with 600 µL of 3 mM monobrombimane SP:SAMPLEPREP_SUMMARY (MBB) in CH3OH:H2O (80:20) at -20°C for 2 h, followed by 1 h incubation at SP:SAMPLEPREP_SUMMARY 0°C. This initial incubation was followed by tissue disruption using stainless SP:SAMPLEPREP_SUMMARY steel beads in a TissueLyser (Qiagen) and an additional 30 min at -20°C. SP:SAMPLEPREP_SUMMARY Extracts were centrifuged for 15 min at 13000 rpm to pellet insoluble material SP:SAMPLEPREP_SUMMARY and supernatants were transferred to clean tubes. This extraction was repeated SP:SAMPLEPREP_SUMMARY two additional times and all three supernatants were dried in a speed-vac SP:SAMPLEPREP_SUMMARY (Savant) and stored at −80 °C until analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The mobile phase for ANP separation consisted of 6 mM EDTA and 0.025% acetic CH:CHROMATOGRAPHY_SUMMARY acid in isopropanol:H2O (50:50) (solvent A) and 6 mM EDTA and 5mM ammonium CH:CHROMATOGRAPHY_SUMMARY acetate in CH3CN: H2O (90:10) (solvent B). Gradient steps were applied as CH:CHROMATOGRAPHY_SUMMARY follows: 0–1 min, 99% B; 1–15 min, to 20% B; 15.1–29 min, 0% B; 29.01-35 CH:CHROMATOGRAPHY_SUMMARY min, 99% B. CH:CHROMATOGRAPHY_TYPE Normal phase CH:INSTRUMENT_NAME Agilent 1290 Infinity II CH:COLUMN_NAME Cogent Diamond Hydride™ (2.1×150 mm, 3.5 µm) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6550 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE Other MS:ION_MODE POSITIVE MS:MS_COMMENTS Agilent MassHunter Workstation #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS abundance MS_METABOLITE_DATA_START Samples anp-pos-Control-217 anp-pos-Control-217b anp-pos-Control-316 anp-pos-Control-316b anp-pos-Control-317 anp-pos-Control-317b anp-pos-Control-417 anp-pos-Control-417b anp-pos-HFD-216 anp-pos-HFD-217 anp-pos-HFD-217b anp-pos-HFD-316 anp-pos-HFD-317 anp-pos-HFD-416 anp-pos-HFD-417 anp-pos-HFD-4217 anp-pos-HFD-Drug-116 anp-pos-HFD-Drug-116b anp-pos-HFD-Drug-217 anp-pos-HFD-Drug-217b anp-pos-HFD-Drug-316 anp-pos-HFD-Drug-316b anp-pos-HFD-Drug-417 anp-pos-HFD-Drug-417b Factors Treatment:chow Treatment:chow Treatment:chow Treatment:chow Treatment:chow Treatment:chow Treatment:chow Treatment:chow Treatment:high fat diet Treatment:high fat diet Treatment:high fat diet Treatment:high fat diet Treatment:high fat diet Treatment:high fat diet Treatment:high fat diet Treatment:high fat diet Treatment:high fat diet+AC261066 Treatment:high fat diet+AC261067 Treatment:high fat diet+AC261068 Treatment:high fat diet+AC261069 Treatment:high fat diet+AC261070 Treatment:high fat diet+AC261071 Treatment:high fat diet+AC261072 Treatment:high fat diet+AC261073 1,2-Dipalmitin 170678.0513 250968.4676 109978.1527 186245.0913 495206.1128 613655.6027 187548.7531 317750.1837 128969.1517 258767.384 358368.3329 81269.99148 222858.9452 176930.1844 250569.033 199244.6979 100196.3561 141659.6238 258223.3402 366276.9655 217408.8294 275345.2663 270737.4785 394975.1171 1,3-Bisphosphoglyceric acid 43820.44964 17320.02121 10017.36261 14631.29007 62261.00332 26674.79064 17551.06387 12028.72785 67036.28109 31775.92041 25171.10256 70757.51633 40668.2366 44579.85034 21554.56702 34023.59885 55716.46941 33487.2319 21301.9843 13564.97475 44284.00767 25601.83593 31306.86035 26286.33307 16:0 Lyso PA 370248.606 520242.229 191635.148 182543.8638 138394.6224 145623.2417 355279.4983 402073.2035 232244.7824 145150.1181 191599.59 46161.18844 115564.8451 288399.863 162756.089 264457.6498 95399.44056 61339.94469 228956.3936 182886.9054 198609.7805 298586.2343 256854.3996 310855.2098 16:0 Lyso PG 31356.27453 49429.66586 19686.40569 83088.00002 65791.11061 52423.71118 34632.44395 76861.47426 53045.2403 37457.70366 58198.71324 30601.10216 41570.23913 53544.13842 144374.1048 42093.04004 71915.35828 119529.8127 65593.47321 98222.1846 63037.0529 105017.6442 108061.538 155363.8961 18-HETE 26370.26308 30788.52738 23772.25015 15026.88626 23164.24889 32479.74484 33549.57627 50548.13157 37724.49073 48273.98142 47288.00458 27756.37696 28221.86545 31815.31812 40508.92586 43231.22704 65285.07845 79108.86527 34937.8275 41743.71538 39190.16906 27385.99323 24388.40397 26132.33202 1α,25-dihydroxy-23-thiavitamin D3 33874.58626 44816.78459 30480.92894 59549.02439 43518.537 48706.22019 36033.56949 61895.45326 28202.06223 33820.32264 43872.65291 24278.83333 28985.22336 18554.02546 39679.37704 33127.11039 31576.98362 40621.78388 33480.78157 51726.3991 34925.38241 49305.57948 42373.02602 60185.17119 1-Lauroyl-rac-glycerol 105688.3612 80581.76103 155686.4035 121787.9893 178925.7053 131262.7486 210156.0537 139325.2356 121761.9714 205092.9253 159180.4383 117850.6834 155089.8612 166000.2348 162002.6434 138623.407 96041.78652 113621.2488 93946.08516 131031.4528 127314.4624 97012.91307 80231.36292 59654.83484 1-Linoleoylglycerophosphocholine 46928.47469 42344.41467 47858.7253 34415.51545 29442.16397 59907.49456 37340.05745 67675.98455 40348.20861 30222.47955 32274.25356 39718.72032 31813.18505 30549.53685 33829.46875 50431.76387 21043.04464 43866.49452 29385.67934 36292.50594 51273.08974 30211.04434 29079.69458 31204.49889 1-methyl-nicotinamide 6998.863556 11143.7712 20494.26857 22660.80961 5351.024265 14012.11952 11896.99791 15551.73315 13534.36374 30845.53239 40782.65146 10012.90621 15032.79144 13880.90786 25094.07661 19659.35307 9377.756682 13018.17353 15399.48351 15241.32563 6063.010068 9902.525366 11088.4607 14086.21619 1-Monomyristin 216633.9724 150686.8535 322190.175 247956.295 194290.4587 143963.57 163652.6479 115022.3544 197270.9799 137321.7517 120622.1246 82338.89651 143280.8212 149579.5366 130814.4308 102916.7428 140063.9723 93031.46792 152186.5284 116848.6296 193955.2703 141181.6342 166499.8776 123217.0245 1-Oleoylglycerophosphoserine 103595.2887 93595.55786 61752.5829 58779.25738 131134.1783 67554.09171 177135.7843 149642.8755 88890.46888 52610.78294 60810.01397 87284.02152 54266.28277 67379.08359 49829.07516 49884.65377 51847.7449 72404.55385 101362.8807 74750.66083 74183.60647 61229.47781 60802.03193 130795.265 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine 93051089.68 127222076.9 69287248.45 116533550.2 139121342.6 178519146.9 104154358.8 127659818.7 64895743.7 236162417.3 191353332.4 128416241.8 126664073.3 141163119.1 210224397.5 183054401.9 120290266.2 163658217.7 126607076.6 189732291.9 94744307.5 150988362.5 126568723.5 149696734 1-palmitoyl-glycerophosphoethanolamine 522778.2126 483849.5925 607978.9612 545001.2052 873852.4085 764179.892 451356.8894 424577.49 662140.2917 349109.4484 246672.9627 262290.0533 408954.5686 443681.2498 326944.6751 262530.1844 321880.3721 292725.0645 586681.4078 484713.4852 638008.4943 601553.2911 288687.3246 207788.7923 1-Phosphatidyl-D-myo-inositol 6195.294811 17791.52039 4008.902296 4843.99954 3012.205049 13912.0681 8302.115869 16176.39807 2519.79333 5824.272146 12406.26506 11921.81234 4310.931045 8412.337292 7424.645472 8696.447387 20580.32459 30027.64609 2743.516162 18786.58965 3999.243109 14995.25629 40458.00095 14751.58805 2,3-Dinor-thromboxane B2 615798.8114 481736.4243 1235250.483 1026305.94 178010.0357 184694.8759 271634.4915 292459.819 150456.6784 277668.5044 342487.153 120263.4832 86265.7672 103026.9065 160665.6252 87659.88137 163166.5189 176837.4705 152047.4434 178511.2907 239956.3015 159990.1623 823795.2728 721734.6609 2,6-Dihydroxypyridine 58971.59913 49272.95238 49367.32144 51386.24673 53081.34384 48407.58292 67844.82017 56536.17674 77633.68588 79569.6694 83028.27436 92110.72436 91614.26438 87035.82815 82628.84031 67894.81506 76730.62927 71862.77933 67255.502 67964.87059 86489.59438 86277.31981 70115.64117 61725.00551 2-Arachidonoylglycerol 13895.18223 12146.47801 11744.42021 7408.800425 10628.85792 10168.05719 20256.68998 30388.64931 11772.67279 11624.55568 19679.73514 7601.245332 11159.15305 6187.896643 27572.31805 15320.79796 22952.70815 29200.44368 12581.10374 20786.58433 15431.49492 20331.50588 16504.21311 25018.1973 2-DCHA-PAF 467794.8547 507698.12 1855813.132 1113510.493 627325.7508 529839.9461 357919.5082 534417.1866 405974.8463 4572282.378 2127646.205 446879.6638 2970695.571 2421215.7 4439187.01 904480.3938 337014.2095 454074.8126 3263621.905 1757676.052 886895.2535 743365.7007 937166.8417 798948.5193 2-Phenethylamine 5001997.85 5855092.698 3461250.075 4508812.089 2842231.588 3996744.535 4913460.969 5236604.532 4156196.907 3498864.721 3931554.705 1657506.929 3048260.917 4597137.639 3982309.333 4672993.447 5106562.294 7623412.503 4078484.9 4502872.576 4531585.196 5275531.38 5591205.631 5370728.762 3',5'-cGMP 3251250.014 1904243.013 19147288.6 16094377.08 4185759.62 3466333.881 5227539.223 3733992.701 8354563.98 16195997.08 15395630.27 7852823.371 14143288.18 10000612 22481499.48 11517329.77 7541077.926 6174984.7 11907481.54 10373098.33 7983264.823 6817523.127 12391048.02 9513657.847 3-hydroxybutyrylcarnitine 13958028.83 10339188.88 35791546.39 30065923.64 12964619.64 10015900.42 18560565.01 14696602.28 24034610.54 67981005.77 59823757.9 111900112.7 47979682.41 71768341.05 59144121.71 60111875.75 102540100.5 83616271.88 32009956.53 27571328.38 27122133.97 22703489.11 15501399.82 13161275.86 3-Hydroxykynurenine 8681205.699 7081918.676 3823245.164 3112273.561 6565702.025 5469803.644 14149752.88 10177594.35 12367953.6 12087003.94 13693160.7 7594199.939 17533211.19 13468814.46 10573161.61 6468480.246 5787718.216 9074118.945 7852942.982 7308582.791 6453094.5 12409083.01 10290568.14 3-Indoleacetic Acid (IAA) 10090556.14 10701019.94 11786690.46 14389093.79 9845445.256 10866193.43 11343060.28 12640154.72 6991537.363 5726613.631 6266797.425 6911725.8 6069174.177 5353443.683 6135374.964 5726534.344 6514029.942 7187421.669 7727784.305 8532221.89 10138291.45 10985423.88 8223755.233 9461750.12 3-Methylhistamine 132771.895 104501.5207 111878.291 134872.7647 135117.9697 91674.00097 95704.52814 74603.2383 146624.1283 168443.4646 131386.4028 160933.293 150642.6434 243016.2722 305178.3171 201879.4576 111243.2911 88569.00872 140256.8186 102436.5947 170838.2825 171760.7418 245975.9688 188525.9845 3-Methylhistidine 259178.0333 150169.8279 328999.3822 245780.447 139018.2096 121995.774 238013.0513 195770.66 204391.2152 216112.1381 201277.5585 266777.8014 220293.6833 194918.4675 217911.6519 239479.9403 478521.3747 367309.2528 236234.2923 210024.625 209225.1468 169153.9827 239650.6714 223026.0802 3-Sulfodeoxycholic acid 55069.18808 30586.9617 85204.08811 83217.04394 192314.4157 163446.8859 33912.42233 27164.16422 42950.13902 1364.247329 2690.889511 21093.70338 24653.69705 6627.738984 1841.863844 45264.31561 19238.17609 66694.4485 60509.50325 90633.77406 76827.77065 82048.62474 80277.64296 3-Ureidopropionic Acid/N-Carbamoyl-beta-alanine 572289.8661 579551.3195 694424.8534 634532.758 336794.38 393762.0964 553161.9704 522406.4573 635183.1325 592355.6113 630525.8028 1569251.632 536652.8381 1020475.053 590168.5965 695162.0145 849780.3488 805628.0124 493626.4305 525308.3105 1220358.183 1259568.662 1434347.448 1481058.992 4-Acetamidobutanoic Acid 92019.25123 159827.0952 102584.0787 97842.60205 83830.99598 111404.3108 140582.5164 170546.4993 151130.6455 102679.991 126899.7174 102618.8235 115822.1435 98942.90072 141312.8749 112498.7295 156906.0689 101988.663 122400.429 130588.7349 107641.0969 120783.6404 179227.8087 189190.6227 4-Aminobutanoic Acid (GABA) 680839.5198 538999.6157 341909.5471 298303.854 359737.441 319693.7623 488495.6092 436932.7069 357487.8618 353066.9082 332295.2416 283309.4759 228999.3779 186971.3468 360746.8941 230313.9826 170642.0758 222802.8806 292846.0647 317049.7439 151649.412 206030.6962 245947.9883 247151.0289 4-Guanidinobutyric Acid 970499.0786 767289.345 784301.243 671700.8384 235446.5582 220013.9097 1046922.504 927317.9395 597519.9282 509393.6504 396866.3582 426249.5209 345797.3204 499407.1277 338054.3763 453816.5296 404783.5062 589471.5326 558651.9286 481247.7763 444579.7925 421744.2624 425474.9829 4-hydroxynonenal Glutathione 154842.1357 119128.5458 150548.2906 162834.9449 117773.6991 127283.04 168980.4495 141484.6761 214670.5036 122338.7246 83888.39484 128108.8331 200339.0164 155666.0335 107370.0583 124056.7497 104703.4556 94753.03079 204339.122 179654.9817 243249.7811 176383.18 244218.0741 210490.1338 4-Hydroxyphenylretinamide 46773.72384 66513.16347 83527.53368 144151.9297 84461.91016 118086.008 66550.82859 94215.62678 49184.47416 37735.5756 49058.27833 32273.68337 41357.34558 32372.51523 55637.44282 46296.16525 53919.83772 65361.60171 48241.41447 73759.04931 73199.28522 104889.7521 65655.66178 92121.20547 4-Oxoproline 1800629.089 1555352.871 2606182.322 2374441.242 1362059.975 1219242.847 2563563.447 2013923.999 2843438.949 3288458.265 2906594.871 2988895.089 3606241.157 3154052.483 3531866.323 2850322.915 5583195.954 4986687.638 1915221.857 1679430.758 3183142.542 2902726.454 3093429.874 2592568.993 5,10-Methenyltetrahydrofolate 52564.76734 36949.46105 200717.6032 142479.0136 22181.30862 22092.3783 74871.72722 56557.92265 74232.01425 14736.00282 12749.79259 21923.96408 21442.13816 18622.28707 35372.71868 27226.95131 167506.3425 117809.967 46635.88376 41836.96539 48013.31866 43324.37609 95594.8342 83318.54822 5,6-2H-5-methyluracil-(TH2) 28285.9993 22533.94883 23681.66948 24450.18523 26003.6252 22684.47137 32618.02361 26449.29542 36995.73336 35650.06349 44185.44033 47085.2484 42951.8905 40727.31882 38060.22533 34292.68546 37916.2703 34608.28721 29800.03449 33249.31224 43753.80332 40997.68079 34758.57427 29878.05133 5a-Allotetrahydrocortisol 14941.46965 22757.85729 25359.13068 35611.47014 35066.98393 44634.01963 12643.30646 31737.48997 16133.80461 16409.5451 15992.48353 8782.488045 19315.42668 9261.363267 22847.93718 20443.59578 7497.883411 14536.47769 12317.36656 13911.22795 16566.02809 23907.99928 25644.82456 28668.6462 5-Aminoimidazol ribonucleotide (AIR) 38589.69247 34357.91967 5972.406794 49694.81041 37218.77233 9617.002219 21428.34636 85331.68163 55686.77275 62783.22965 68332.17428 132817.5099 59397.72137 145549.4754 93425.64709 78989.61487 153877.1534 130630.2121 119093.2429 95868.40704 54047.84589 67729.10109 187218.9719 152304.6016 5-Aminopentanoate/5-Aminovaleric Acid 4108667.4 3458812.306 4599512.061 4158653.714 2961749.006 2632864.667 3522521.553 2706616.667 2881820.267 1170030.45 1107822.78 2826068.095 1081151.145 1749683.345 1045684.538 1238166.015 3871446.706 3256844.633 985107.9507 839645.8922 1389213.105 1235133.321 1004956.032 859885.2934 5'-CMP 952786.9864 715334.6623 730327.1491 611111.6311 831265.3453 635799.1563 785827.9726 625873.4245 874957.3686 687058.4028 614756.1564 693478.5393 1017350.541 688558.3023 643542.7177 916072.6518 650236.5063 532285.0191 499924.54 447023.9611 707559.4566 583803.1985 729366.9252 651304.4589 5-Hydroxyindole-3-acetic Acid (5HIAA) 22091459.91 18632553.48 28903230.38 26047868.89 18678579.01 17338712.84 20894487.52 20064587.81 17073308.3 13857500.52 15024362.4 21263680.91 18446127.22 17292896.48 15648279.84 19348946.34 14929807.94 13454047.38 16421598.86 15885922.38 18838242.99 16753227.78 14409643.9 13548681.51 5-Methoxytryptamine/O-methylserotonin 266013.1198 241921.1538 65063.85969 138215.4822 108374.4547 187797.5542 319827.5939 345191.5676 216807.8384 129963.2068 145650.3328 11348.94503 122818.6299 72816.52321 195425.498 225483.9567 34706.13594 57695.34312 171632.885 163540.5763 246010.7933 253654.9318 209459.8398 249243.5523 5-Methyl-2'-deoxycytidine 237250.1822 212198.8191 184965.973 178997.6202 97000.38677 259200.6855 200192.4802 288787.1202 261168.1584 211994.9859 204725.6058 198556.1324 235611.1394 181517.6495 227900.0513 143646.1818 177557.9447 170777.1487 125912.6483 137699.0433 274591.2501 293195.5574 199698.7418 173130.6864 5-Methylcytosine 153502.1565 131478.3091 133296.7588 103941.1619 3486.574128 5460.544486 173911.2852 128067.5155 50783.89151 73402.11072 32710.77982 5705.894822 5040.174652 18166.73035 14424.45193 142997.743 119660.5818 16513.53551 19297.94882 44402.73321 34616.92531 26790.29047 13621.28465 Acetylcarnitine (C2:0) 97691525.93 73790789.6 350369417.7 330332256.1 68609666.48 55567680.99 83332357.23 68105642.82 141600837.8 181141425.4 164173697.7 210865322.7 182671210.9 150127694.6 172190948.6 163618612.7 275687262.1 243475870.8 90521461.84 79144007.44 135922627.6 116627735.3 88735253.37 77249451.77 Adenine 7844837.039 6621617.052 7493792.818 8063885.498 7445767.789 6404863.338 7417023.178 6791604.985 7054946.879 11571474.58 11231439.11 7333491.373 9832511.082 10797601.06 9124434.078 6187204.968 6599198.147 6197774.623 9406430.85 8617632.994 10203051.24 9900091.432 7926723.45 7222550.29 ADP 12834008.9 9132538.902 8965784.305 7421073.133 12838856.69 9395897.228 10499055.7 7815261.202 13612625.69 15202171.53 12417538.71 12626601.31 15853121.87 13119198.03 9884934.512 13356966.67 11510537.67 8492649.92 11120917.22 9080983.319 13073088.48 10537969.04 11216110.24 9019749.227 ADP-Glucose 514548.0467 402374.1399 416038.0613 365567.8153 821793.3066 663501.4878 529594.2906 465151.8518 476916.7747 431107.4078 357350.0001 142129.8061 537505.9881 373253.9609 416531.2491 439784.2355 243524.1118 184459.697 500199.0824 434777.7914 480350.3215 374896.4901 386062.3516 374027.101 ADP-Ribose 10105552.75 7865956.409 7244433.113 6130506.121 8853031.577 6891273.904 13621088.28 10924138.95 16656517.15 9319337.892 9036780.315 20302223.3 11196027.14 18449402.65 35614585.01 13239504.14 11867585.57 9015378.55 12242323.46 10193773.2 10140968.39 8658262.402 18236195.78 15482088.79 Alanine 1486272.3 1116801.534 3457565.335 2920730.175 2620174.374 2199858.858 2048281.408 1495234.598 3146977.159 3682545.427 3509584.263 4087926.595 4674842.566 3877819.871 4568975.815 3770924.348 2922980.073 2411687.819 2992071.085 2768283.516 3547628.948 2858003.521 3471737.386 3122687.17 Ala-Tyr 116022.3019 100254.1299 133254.6609 123585.4086 94931.55825 75220.94947 144342.4948 139209.2608 149874.1929 137210.216 158585.8201 292395.0538 121273.2509 214219.1918 161504.1666 103881.9297 260311.5506 219298.0362 107799.7286 92195.69728 151725.1424 115684.5628 92763.94654 81284.72841 alfa-Methyl-L-tyrosine 37787.14489 54479.39642 39516.80397 46015.69633 41414.53464 22470.35773 47342.36808 66394.42084 75826.4004 23764.13132 32027.67267 28336.06009 28883.94597 27115.49966 45091.73752 38515.10971 67564.5511 49293.74928 57412.52268 55694.60843 49840.42052 48462.75976 38737.226 55774.27987 all-trans Retinal 61979.89129 56567.49396 38118.41257 36684.17937 57209.44814 52813.74043 55639.60114 55490.88441 24980.2064 22417.72898 33661.31744 23315.63469 24075.73896 14199.431 17594.72105 33375.77571 33874.57864 28541.37981 22992.66653 16698.71884 20565.31946 12812.95208 18145.78774 20222.54514 Allysine 285165.0133 207558.6266 192467.7597 156742.4564 310640.7793 281045.3895 261054.9743 199353.4484 303714.8098 309064.9256 269052.978 425247.6101 221438.1341 333342.5392 283842.1718 205409.9839 204402.9845 251840.5978 252523.4749 359218.517 294235.9914 253770.1769 275517.5061 Anserine 43718.6866 14940.08009 5376.225943 4110.937088 5166.456232 6564.136222 15984.37843 6096.369847 86585.48742 37383.74716 12392.2304 28079.72427 38489.08815 13078.4696 75540.77172 30241.86516 25861.01441 16416.54898 42108.35539 29608.51485 47405.36972 17398.88112 50088.42599 27127.03536 Arginine 415644.0233 396856.0287 539274.2459 487582.4272 266029.3861 254481.3911 415387.9517 411062.8973 636164.8507 355598.5401 376954.5359 1121414.923 499543.5152 570515.6266 308414.9871 305774.0346 1129496.823 912613.2904 389420.7735 386682.023 341311.8933 344215.2572 446938.1353 472152.8255 Arotinoid Acid 46934.65223 57849.39319 93546.38028 103408.3101 71519.47463 74938.60013 38267.78663 54759.52921 28992.78375 46361.30043 36120.24849 14864.86741 44193.94946 40134.6664 55281.73298 39701.91975 16671.07043 21183.25831 39394.18171 57584.49277 38361.94721 32577.0366 54090.86648 59871.17671 Ascorbic acid 45640.70264 43243.66662 42438.53332 41397.02095 46945.86952 40473.46521 45084.57815 31416.11843 49641.08405 314292.4008 382070.8132 285878.8242 417098.9566 320780.0724 332196.5309 326333.1693 183318.036 144562.3757 216825.0031 200639.596 139857.47 115817.8844 244658.7173 189585.0564 Asparagine 1081281.944 881107.9294 1441705.395 1138190.749 1166633.211 934466.7464 1030936.386 822722.1318 1095567.18 902241.9122 902654.6573 1513892.228 1153995.671 1027197.096 1210859.941 1092358.767 1206943.459 1006438.929 1214222.479 1146161.343 1359440.285 1162042.082 1195456.626 1001443.588 Aspartic Acid 1892525.664 1561264.329 2204030.658 1821994.226 2089672.704 1671326.957 1891341.567 1612859.891 2265051.018 1546811.326 1614292.146 1303728.875 1633420.905 1127944.494 1345276.074 1789786.755 1445157.19 1309313.852 1649261.072 1619770.776 2541759.375 2151967.909 2402546.061 2088594.78 Aspartyl glutamic acid 555856.0969 580311.478 536426.8743 512283.9585 540943.7959 631018.7854 546789.8162 632488.4166 563493.1138 469460.0458 559304.2891 576547.2602 483720.639 475794.5013 511219.5004 548460.9102 537523.0929 532086.1427 506377.7987 588748.673 527833.0307 534890.9514 532548.05 616897.9379 Benzylamine 3640906.242 3805882.179 1662256.282 2197016.221 1102357.968 1968666.371 3403078.908 3245485.14 3182478.826 1659595.527 2115451.421 569835.4875 1403388.634 2484293.409 2292493.905 2845181.254 1056676.183 2403357.8 1900913.63 2203550.336 2967400.452 3379262.328 4233461.733 3565141.456 Beta-Alanine 199180.1267 188760.4941 224272.8753 144269.2114 249468.0901 203575.4131 247172.5519 157967.6246 153385.9806 125916.1754 148411.4073 120441.797 126765.2344 113517.4334 141259.2862 116243.1823 162659.2058 157162.1223 178173.344 152274.5626 224914.4361 131279.0656 167174.0025 145461.195 Beta-Carotene 598289.9914 963032.9187 852351.0365 1956978.454 984285.1358 1414093.223 870854.0798 1535279.614 714784.4003 1299510.635 2323169.308 401910.6836 1037863.584 1405790.983 2767356.237 972172.884 905064.4736 1662487.772 1458292.449 2424700.149 1713527.898 2499587.987 1954946.243 2889699.465 Biliverdin 220584.4922 211160.2144 154451.3113 195863.4239 365198.6475 439011.8514 256462.4808 272728.2222 210966.9309 166338.1188 200347.0303 275853.8529 196877.696 155619.5794 72931.92511 175830.8049 218497.5661 292837.1986 185600.8732 222169.1696 161169.6859 176902.0958 158714.0632 149153.4844 Butenylcarnitine 40081.09438 41253.98669 85364.21383 61221.19614 56961.00805 47656.46365 46743.7628 40608.51987 45427.71835 76630.27277 64395.82772 105433.0725 57116.01402 72080.2259 74515.19454 69553.63869 147415.4868 92703.61076 60289.00228 61574.19086 42333.15069 42846.15464 52879.94487 36351.76091 Butyryl-CoA 117602.836 82761.22881 206028.9109 172259.0052 90110.13634 66714.0617 99685.30562 82566.34189 101093.6122 202245.8693 171669.8048 427276.4478 180211.8554 281230.1102 136745.3874 165026.914 261749.7105 195122.5265 119203.2632 99969.71684 101287.5087 83278.06198 81179.65823 74116.49831 Carnitine 224807367.5 224042903.4 335558310 340937304.4 208234622.3 224490614.6 249866409.6 258090388 221686907.2 109269730.7 131631559.4 200923463.3 210041164.2 164259371.8 187768946 200212426.3 281189871.4 275264960.2 197275640.2 214603927.8 248398735.7 258466263.6 199933751.8 221924700.6 CDP ethanolamine 489018.493 344973.832 507752.6113 414974.639 342107.977 269187.436 373076.3088 258905.541 636787.9562 611012.6554 482424.5046 702365.0297 706420.0512 715579.8531 686003.979 547388.6921 605080.1227 458473.349 431298.2433 351653.5733 867252.2462 709010.3284 453124.4552 360339.2204 Chenodeoxycholate 241904.3772 397858.2128 420245.0027 820278.3934 241817.9253 382737.0497 522130.2619 813944.2961 201822.1545 270317.8666 514382.6986 303492.2591 372408.8457 159887.0506 925487.2932 455287.7044 244936.0394 439494.009 254601.715 429728.2192 190243.8443 267962.0486 218315.6242 344346.8226 Cholesteryl Acetate 29005.60275 29709.1225 25991.16454 19709.00901 28122.62658 40426.8194 31109.93126 42220.84316 21824.45809 22436.8985 31903.09491 24982.10784 22061.5566 15272.98576 29287.75624 27318.94855 27823.92204 42265.44439 20476.52681 30208.2374 26462.52287 32990.76299 11639.84499 15578.62408 Choline 106531359.7 86582888.51 55537044.8 51197909.71 97995712.93 88591237.9 95500018.56 88400226.87 102260593 82007194.57 79590974.42 93339034.58 85493512.19 105313362.5 77307498.28 80560909.7 90108520.7 74445826.04 93421912.29 91043862.01 111808749.8 104841034.5 111329384.4 107823153 Ciglitazone 59891.21867 39902.72398 177951.7062 139528.9087 28617.71536 60679.11883 67938.57231 42838.36329 59487.46565 34147.05082 29725.98288 11394.94664 44712.77146 50973.66794 46797.98996 16664.09732 45147.65718 58920.94433 72056.40369 31655.33566 64927.53673 32162.69355 62423.60858 55949.92336 cis-4-Hydroxyproline 588212.817 535788.8596 374383.4438 484541.6028 849574.5126 775893.4585 844062.2487 1002711.429 763893.0346 756335.3583 793759.6724 720259.4035 639205.4929 750581.0407 590690.8572 588729.0706 793715.0352 568856.9193 865774.7104 845994.2753 490086.8797 580291.3756 892145.9031 1002489.473 CoA-SSH 57294.13964 38972.18588 45216.113 44045.26087 27175.56543 21506.24434 54709.25449 44145.48788 45591.18626 39984.70058 24021.05886 43565.08417 21531.23188 17579.10685 16879.2465 21338.92616 41418.79398 27182.01002 44168.75775 35954.76582 66876.35374 54408.2809 45836.15272 38752.82539 Coenzyme M-SSH 3965.754023 3406.740424 1942.171733 3186.354627 7290.956788 6700.105248 1946.054205 1509.108395 3885.701009 7133.72567 8494.77194 6583.243307 9976.571935 6559.104925 338.7973996 8693.880381 8849.188544 5749.895599 4724.249964 6094.904164 11347.02887 11939.44716 3311.128327 3028.776371 Creatine 42284379.94 33414594.99 71391745.65 61386778.88 11949243.99 9938668.84 10333519.26 9172891.555 25223745.45 16955794.64 16453471.05 25234475.11 18517333.75 20975533.98 53723.17531 18803461.05 27910094.41 22814279.57 11558808.71 11265533.29 27277331.58 23482586.8 16312867.73 15653594.9 Creatinine 13063215.42 10028897.08 29638439.63 29086920.3 4950359.506 3739645 1874676.698 1640397.997 3814188.323 1865836.657 2715314.724 3336515.886 6658274.971 4272274.563 1845950.703 2526638.297 2821277.196 2022248.193 2974169.243 2683590.415 3556583.94 2980810.041 5367258.914 3663860.644 CTP 2985.559812 4504.199094 1192.779854 10118.48421 4943.995904 5010.4609 1535.029469 5890.649011 9349.617972 2687.248006 8231.617742 27871.2389 13082.06235 26511.073 6841.807758 7249.370084 3005.887427 2218.378478 4916.390758 2327.348114 CysGly 154058.4611 95911.71206 72646.14097 4130508.736 179020.7446 181109.2321 152871.4935 164717.3547 134243.3063 120652.0622 117130.7117 10465277.21 134756.8917 108544.0355 271080.1227 142052.2398 96580.45186 153235.8808 71502.0986 129422.4897 148535.6644 128304.8879 108058.2672 126186.0853 Cysteamine 41980.78624 36591.10946 31181.78061 22272.18321 44508.17477 38184.98539 44515.94033 35306.69015 45018.57152 44938.82692 40534.82181 33513.95972 48639.41088 41397.14377 43574.41156 48925.23976 40733.18177 33227.8917 47694.02921 39208.30066 53349.37297 47195.85406 50968.95002 40678.1487 Cystine 3453.895621 2784.335895 3390.221677 15753.05834 12413.54018 3716.801535 3304.491082 4988.738199 6017.544017 2165.099792 18476.68998 2303.840984 2110.607197 2635.448364 1565.754246 8509.929361 7505.498001 10398.06665 6039.129872 9240.20841 8935.930145 Cytidine 2183852.262 1979527.54 2273008.477 2048710.857 1553047.824 1448667.187 2416576.181 2348371.168 1989153.682 1051990.221 1207464.402 1221192.732 1142403.749 616607.4826 929415.668 1413822.321 1742017.829 1534789.821 1188137.486 1117306.847 1306073.217 1284128.268 1608287.46 1269911.664 Cytidine diphosphate (CDP) 42659.18655 31693.43084 24935.0303 43199.10979 54157.76117 40450.16762 37863.94533 31921.42253 37051.41714 55107.67086 44178.69405 47840.02845 96008.06165 44357.73836 27818.0799 80895.6118 33390.6321 25986.62479 31703.58936 25679.76284 30691.43913 22534.99312 43391.95597 36852.99356 Cytidine diphosphate choline (CDPcholine) 5571076.309 3945765.151 3952949.158 3220021.491 3828877.733 2864519.369 4034373.903 3049697.146 4888137.421 4925446.374 3978353.381 4990971.677 5206966.041 5088763.944 5464525.614 4266275.746 5682943.296 4317093.799 4155529.465 3530683.882 7120294.622 5851424.493 4351243.965 3585699.802 Cytosine 187417.5361 206231.1867 142330.4437 133540.9067 179559.8476 175893.0904 280244.6589 290895.0848 153294.7884 152988.9912 129669.8636 159304.794 128567.0381 187941.0322 149160.156 166542.039 196510.9051 150432.7626 144342.0765 172764.5582 183780.0359 190232.4547 186245.8377 Decadienoylcarnitine (C10:2) 570628.1231 467901.4032 4321324.895 4153306.364 1049209.98 686791.2449 1282819.965 1141997.188 3941549.924 409465.4049 347680.6783 914820.7632 718243.4517 1043619.862 701607.1444 657497.1345 6300824.378 5848142.163 2575830.012 2381878.215 9310182.742 8105269.827 1490156.744 1378637.756 Deoxycarnitine/gamma-butyrobetaine 4486823.461 3477549.829 12132689.46 10396568.57 5900005.487 4538705.771 5010920.485 4082968.566 3281835.868 2772066.981 4436577.288 5473191.445 4809402.657 3522381.039 3319080.555 7020836.248 5646057.682 2745133.035 2309670.361 4914322.597 4185041.907 3806095.972 3279113.675 Deoxycytidine 2025360.813 1737795.892 783492.9443 755124.0476 2462076.151 2217943.282 3779799.497 3199785.324 3560727.227 2460886.191 2354626.007 3843781.043 2351276.165 3233286.591 3420693.276 3800087.622 3316884.005 3035297.005 2288369.293 2160390.076 2084263.217 2019412.037 2435959.954 2227333.436 Deoxythymidine 5'-diphosphate (dTDP) 3392.517662 3344.1155 4094.676874 2022.393232 4284.554708 1815.323943 3331.838523 3286.107588 1530.31737 5435.367868 4424.41834 5137.921633 4919.274339 3643.219846 5486.475626 5003.253359 2066.007055 3262.589827 3730.795012 2099.641874 2512.177981 3493.115431 2871.082783 2998.051484 D-Fructose 1,6-bisphosphate 16438.09384 2344.345537 592.3617133 924.3838455 21875.78848 5347.165595 11852.73275 1481.084652 27405.87431 14049.70304 9072.98973 36716.50479 20272.01836 13654.56687 13857.41227 20428.7331 25467.47055 14980.44584 12680.77745 4036.999869 14577.00929 7023.755437 27504.85348 17022.7624 Diethanolamine 236352.512 204475.0455 224128.9869 227848.505 241169.0897 183325.4079 186202.554 203571.5019 273755.3752 213092.1723 170249.6281 303627.3444 247528.0731 279106.382 204277.9293 218267.1868 233485.5344 225251.1575 212461.8517 163047.9424 217254.8388 183251.4775 179569.1809 168280.99 Dodecanoylcarnitine (C12:0) 55608.79286 45080.37111 67127.67697 93639.1113 64074.58321 77391.42543 35168.13633 102970.3192 88838.23238 59279.03378 77159.34734 76123.77899 61361.08069 59015.75342 41261.0625 65508.97788 94618.08304 100806.988 54929.88304 72438.58936 77465.59669 62960.16837 61966.05502 63348.92062 Dopamine 77682.79653 97035.33458 58254.9929 120354.1895 88339.46796 136544.8172 95489.05049 144924.2155 106313.0009 579707.1934 544530.7467 327527.0518 270085.8181 228220.9963 497060.1781 438591.5039 15744.03033 18848.09781 67936.86031 95029.92019 125139.8595 139770.8761 69630.11028 118898.516 dUMP 9538198.142 7866090.298 8572026.067 7247880.47 7051734.885 7111080.956 8682695.333 7660297.903 8302441.03 8822813.322 8101371.021 12113213.63 8518265.632 7993132.732 8414401.543 7229387.367 12454385.89 10176049.81 8558367.794 8291996.566 9223637.536 6973599.853 8394439.4 7918643.891 D-Urobilinogen 590904.4115 599712.6108 440602.7323 434711.6051 491581.3496 520135.4877 869918.6227 881354.0142 615547.3854 483307.7259 581792.3354 629442.0446 346995.7509 458658.9407 724377.1267 487797.7469 642112.7424 697539.2564 498187.1021 556129.6262 482396.9081 405809.9097 647769.0138 671050.7457 Epinephrine 42759.36037 43570.28626 29833.02198 32496.19884 66306.38629 44532.63685 97935.72269 83506.95908 128537.0917 58091.18135 50665.21422 30512.19935 63074.56109 48626.40241 68574.66326 59938.21233 121806.291 97877.21858 89833.49409 98034.58786 108532.8046 87360.11743 109974.8855 117133.4693 Ergothioneine 528969.3639 521721.5811 693807.0936 758097.0967 800307.5841 562539.0325 979879.1696 993459.6286 1095827.298 473926.4012 426079.2092 707944.5062 593569.3328 577221.5757 543752.1516 835405.9796 868440.8307 657580.5471 832126.3263 746158.123 855125.6902 723545.9038 1432498.627 1169779.106 Erythritol 41506.85288 29718.66633 417255.5183 309703.0837 25955.6191 20097.80365 54711.79867 33595.22672 141501.1304 735807.3308 808380.8937 1085978.282 720032.4897 546035.0636 831064.1438 683233.6165 752253.8429 654273.9316 352702.3913 350702.1198 161952.0323 156930.1716 223477.3186 190880.1046 Ethanolamine 104810.4306 75431.41335 37211.52559 24877.38545 130384.1069 88723.6427 128377.5932 101959.1155 87947.02468 36171.67996 25844.97387 49130.6662 39159.51484 74931.78421 34687.24808 34446.31552 63340.21028 43766.60851 115957.4318 92451.90596 138788.6659 114316.663 197073.7147 182111.4223 Ethyl-3-Indole-Acetate 530760.999 415377.6389 62325.30396 350495.8969 526591.2887 455726.5353 716091.5052 600560.8629 583005.7655 579868.0027 576060.1977 758424.5239 491235.041 499193.2889 620688.0463 673859.529 543845.2872 431380.7328 535918.5902 471184.4829 767020.814 671504.4553 507233.9025 444487.1994 Ferulic Acid 41906.17256 28502.46606 67207.76621 59531.5212 19239.59164 6848.691898 24088.36943 16600.90943 12217.72739 6508.948449 1530.505912 15285.60446 10770.44759 10620.49213 8346.311866 6850.86576 11177.10244 4026.973556 11062.01712 2862.455564 22650.39772 9390.518857 29732.0078 22849.22995 FGAM 1965204.446 1652498.904 769357.1978 813156.294 320087.0856 300608.7683 527402.7785 394973.5329 808364.3043 110964.72 101650.4507 149456.7221 112771.9706 192472.7643 108200.5324 121949.257 152145.1041 183752.8855 109580.9262 91775.27587 181272.633 164025.3157 226103.3834 152793.9113 FGAR 36679814.75 29820774.45 35663955.34 30979269.98 28587089.77 24222354.46 33720463.21 28289739.54 35266804.18 44914894.47 40792997.22 47557213.83 42485998.47 42347069.92 42844691.95 39132447.89 43276484.45 35541429.51 31861930.23 29368379.22 38975813.59 34958711.57 36792747.74 34278850.23 GDP-Glucose 717965.2163 544035.7159 646135.6477 545250.2742 883934.8465 650576.8153 674455.108 574980.0961 1032230.812 970095.4034 911636.1729 341977.631 1217926.791 763034.5152 904480.1721 938593.1153 530591.0311 457029.9229 913219.8279 836857.9594 1124696.467 989145.5943 685904.8994 626612.9613 GDP-Mannose 68998.13889 46205.11801 53065.73193 46607.23539 80936.29723 60469.45495 70087.24598 43045.02979 108798.3918 79990.57178 66584.11722 113495.7631 87165.3278 83571.83298 73792.77902 75774.71679 90700.74348 69943.63061 71380.00095 61667.13967 125511.2215 91869.85977 60110.50779 46220.41659 Geranylgeranyl pyrophosphate 195559.2248 218687.1231 305251.6264 292781.7172 598381.866 462615.8544 318638.9338 329029.6282 303806.2404 119116.0639 80004.93053 721569.577 262265.6945 262284.0244 162023.3171 130160.0371 765133.0491 347598.5219 298837.4746 180629.9476 186406.6832 173678.2672 243046.7256 181665.7035 GluCyS 3189740.676 2144041.67 2081614.18 1857109.297 2590170.456 2136690.393 3491004.844 2453437.55 2531937.783 1830719.67 1612208.122 3020378.557 1877858.248 2523605.587 2991517.254 1859190.114 1582027.419 1207015.364 1927538.09 1711111.257 2041282.119 1540391.119 3030412.419 2624827.392 GluCyS-SSH 501212.1421 431786.1017 556612.1911 500485.0906 544936.0948 464906.9567 519327.635 521917.0044 599311.1132 565900.3698 651498.452 609076.0952 689919.3704 551548.5788 661767.2951 653330.4561 779852.4891 752592.3718 623098.645 644630.374 684627.9483 650064.1965 591948.5545 632671.1815 Glutamic Acid 11457001.54 10311647.4 8115200.742 7310495.379 7202156.159 7290968.758 12204593.83 11155710.82 10520229.21 6748504.704 7037314.501 7183281.804 6974283.569 6203595.086 7159478.347 7801835.893 5337090.65 4685693.788 6579120.052 6584776.391 7705374.657 7898300.135 11505911.96 10401739.41 Glutamine 31809889.41 26171624.96 32876238.96 26802254.91 33839117.65 26776038.18 36789044.23 29186405.9 39374182.96 56154225.17 51396077.35 51049152.75 63872480.15 50718543.13 61834520.06 52150872.87 57622420.77 50433230.48 45320016.78 39035458.06 48842294.9 42695112.53 41250519.48 37144940.63 Glu-Thr-Val-His 461981.8964 648472.5975 454518.2138 473524.7565 583714.5132 397965.866 518738.1311 485850.7336 523945.757 788089.6012 533007.9991 16690.29757 1001274.944 820035.5792 617182.6176 660167.7062 19718.01448 35700.41071 717473.8833 464432.2104 489006.9652 339427.5397 264877.141 459044.2146 Glyceric acid 618458.952 570849.918 654165.9378 633216.7386 640105.7557 596768.4944 1104772.769 1052038.215 993914.5174 936776.949 907972.1226 764568.6645 820950.1526 822323.0817 1263395.224 771315.2619 1411371.009 1282305.577 989927.4053 920989.5361 1432669.533 1352633.702 819746.2251 760587.3757 Glycerol 1-phosphoserine 265923.9703 177667.7222 278472.0896 216218.2595 397725.2254 305328.7889 295008.9054 202634.0159 393158.356 275326.6251 249864.7108 612640.234 334875.6099 354071.9647 357883.7641 356605.1005 488618.2232 307590.8789 297205.0292 246856.8448 538370.3609 407313.9186 428232.6482 348824.9136 Glycerylphosphorylethanolamine 1674613.098 1295653.567 1246994.033 1031949.375 1290492.329 1007077.307 3126082.914 2370671.972 1559791.487 4562751.523 3969113.373 3922649.923 2293173.204 4774865.046 4029844.021 2870490.638 2761041.256 2120635.747 3780093.258 3221805.743 1989311.496 1724716.914 7123519.825 6131310.982 glycochenodeoxycholic acid 3-glucuronide 153650.8808 163406.2768 130020.1642 136372.9973 144253.8063 160533.966 177179.2744 169950.4857 129014.4537 128114.4965 142152.1855 138880.3325 105770.1495 128058.9134 74082.56888 140906.4654 132877.9408 115112.2437 165078.6665 173988.3352 172348.5139 138014.2987 172693.5279 169930.3131 Glycocholic Acid 1044473.099 1050428.615 689187.5973 669537.2844 1438518.839 1817273.143 1165845.968 1366850.832 1185503.781 1150948.035 1068264.5 1033346.532 558874.2279 1673586.631 1658369.166 1478419.367 786076.8215 699492.7301 1088378.21 1171979.54 771548.9557 732826.2219 1329649.19 1264031.528 Glycosyl -Glutamic Acid 1411813.741 842907.1084 2846213.336 2240332.792 2237430.63 1628923.19 1260145.351 893922.0165 2936262.599 3715427.935 3423551.901 1649054.639 5746974.567 3018825.424 484635.1078 3073374.126 1441496.838 1324121.737 3214202.293 2675590.687 2647559.295 1930849.823 578224.7872 644322.6209 Glycosyl -Glutamine 4221282.425 2885917.048 13789208.91 11056684.38 10803076.64 7040267.787 4186244.428 2668073.494 14200209.93 38620910.84 33953244.2 11973906.41 67277872.46 26382913.07 770540.7536 27617626.83 14610708.1 12072712.8 26916450.92 21541764.22 18830790.2 13934975.82 3339550.831 2615860.28 GMP 6143695.019 4743801.426 5255096.799 4488050.31 5069624.883 4104313.961 5594256.505 4666376.02 6746297.821 5475938.684 4810514.767 6085596.011 6101300.317 6372857.159 5245171.407 5482769.706 5686081.753 4579763.277 5089462.818 4568846.381 6732372.39 5831549.43 5767552.752 5079890.706 GSH 242761820.1 217696524.5 186650592.3 176466555.1 218279375.1 206728879.8 231487536 207760738.3 218858505.8 241748975.5 230202611.8 248018367.1 224899927.2 240251223.3 229342183.9 221729125.9 216282645.1 192161153.1 203929556 190701560.6 213763936.7 208369819.1 208867697 190589462.8 GSSG 13483923.47 10025711.11 4825650.431 4381890.49 11855424.07 9096861.764 9624468.257 7632102.742 11248623.37 11005356.96 9233855.544 9540634.902 13396171.99 13126067.33 14475296.29 12836261.18 7099323.833 5592392.402 8023621.269 6968047.276 12854290.67 11081662.28 6814910.473 5860218.164 GTP 17760.74634 12491.27341 10544.08316 11445.69335 48081.97631 18176.79875 20376.72392 14629.69232 21846.86831 49104.74392 31875.881 60784.12467 69879.35747 41179.61353 13780.18007 61763.9338 27232.96557 25487.68353 28157.35682 22106.48558 27599.0396 10010.04655 19315.45022 13750.72722 Guanidinoacetic Acid 681051.4629 592177.4903 1066249.28 991235.2653 1324345.417 1095211.443 1394193.979 1199351.126 846560.0566 614649.9601 695299.7125 331565.4414 1197868.895 569599.3547 974082.4344 751008.197 542192.2642 443934.4308 1056801.63 1029110.127 1051199.676 979092.2521 1024671.457 1028237.39 HCyS-SCy 9936.814087 8155.484875 14178.90599 11704.59906 10530.27697 9130.548443 8479.805691 5022.376174 10961.18842 32399.81575 28386.89488 30941.72375 45659.9892 26713.41876 34962.49364 44354.76441 36441.58535 25724.33368 17245.09439 15556.14477 34462.33888 27018.668 17916.37351 13755.49049 Hexanoylcarnitine (C6:0) 170926.7492 221134.679 268702.1205 260880.5361 161496.5964 198161.5896 265063.3624 261655.6747 246396.8364 574877.9616 616135.8978 336953.615 378672.6978 254411.7906 427630.02 304817.3795 331558.2081 355376.2695 152901.7489 229738.1423 157724.5984 177733.7866 133463.739 146762.4467 Histamine 56399.84509 45864.45349 63971.04774 73971.61189 50814.25344 45842.18362 72074.88662 58639.17006 108110.2069 83206.51005 75029.67935 104453.1852 54362.84009 69918.33673 235786.4431 83823.59256 73853.90021 63041.56694 56096.9591 46615.53069 50421.60013 52557.90846 262821.403 217859.9939 Histidine 7554314.012 5246369.501 5325460.997 4376958.389 5176316.03 4044960.202 5885363.367 4706757.317 5540308.439 9123043.016 7567497.155 8191691.632 9964030.393 7672444.478 7510744.878 7087206.086 9983613.374 7286796.395 6890633.032 6133763.661 9685655.114 7896168.902 7072791.697 6075251.104 HMG-CoA 16875.66994 8099.051413 15266.54574 6902.960737 13343.83359 4274.492472 25474.75421 16022.62751 20297.96173 80276.75002 60675.4056 62001.53264 46882.09551 55073.95616 48657.84245 46182.88689 39688.76911 26563.07531 39679.81201 31117.77053 22355.25538 13236.52093 71312.00385 53970.6625 hydroxyadipic acid 236115.5506 145440.2743 2811493.805 2047533.173 149272.5616 100611.3497 276786.2692 213497.1926 919848.057 4926020.846 5621667.378 7602994.162 4956946.766 3677702.095 5830003.68 4641213.929 5190328.78 4260917.216 2461420.253 2330830.057 1208139.145 1002121.122 1477345.519 1195027.534 Indole-3-Acetamide 147264.86 157227.9962 50789.79597 77304.308 222812.8329 231191.2637 188119.3829 244478.2703 183894.1182 224028.3622 242238.6602 301006.9153 225035.4997 261118.6567 174846.4995 247724.0506 197722.741 195479.3981 212664.0865 225017.6394 183749.2947 179090.4491 141411.7679 172868.121 Indoxyl 1,3-diacetate 52544.43802 52774.57859 32859.45261 33562.27108 81899.05369 89447.06798 99171.582 113563.878 145258.7403 97570.89965 114969.8869 191170.2299 122820.8863 113287.0091 95684.65672 178492.4028 145769.2738 147979.4268 107100.7539 121011.0108 106349.278 105998.1213 44465.67824 39218.55676 Inosine 31320154.32 24867933.25 36972832.85 31507007.13 25484008.88 20094835.8 33147005.53 22274041.83 34802184.18 58183434.72 44748554.8 33602596.77 46004324.54 43303500.23 65041128.68 46744653.37 48346920.6 37318400.17 38216760.84 30193243.72 49489294.24 43592556.66 38249696.9 27605724.75 isobutyrylCarnitine 4037524.47 3403492.556 24572932.82 21877804.7 2794690.359 2559939.101 4115624.438 3891678.291 5121013.464 10627224.03 9960575.837 13469475.77 8112331.67 7270271.24 8457375.173 6259355.757 20239198.4 16864973.01 3545085.643 3271876.44 3753813.774 3341019.333 2707609.394 2590263.988 Isoleucine 15318264.91 15480085.27 15194268.96 15855028.56 14354736.73 13707765.82 19703150.5 18500617.34 16079016.34 13697978.63 15943605.94 20808390.27 12313271.41 13529935.59 11476351.58 16216165.09 16583434.36 15804742.68 19303395.98 19738313.3 18854935.53 18909967.44 18963737.73 17408126.87 isovaleryl carnitine 835653.7263 732058.5044 1856650.064 1650710.786 734977.0961 707773.7803 902132.0256 932243.4437 788553.3 1693411.722 1641890.044 2344476.663 1376574.122 1253614.397 2403947.512 1162647.725 2192422.312 1807979.803 981750.7593 979991.604 924210.6263 826053.4179 694084.2515 760939.7645 Kynurenine 20800778.2 18325119.52 23103781.66 22715938.02 14007772.66 14213327.23 13251042.23 11680038.58 9439861.608 7031075.578 6776483.423 17752422.15 7780162.617 10619060.77 6308615.6 8418955.267 11457859.69 10083069.23 8109332.512 8055394.881 7566225.98 7395664.874 13115299.54 12503276.24 Lactobionic Acid 40194.8247 39274.83509 60329.84393 43807.69727 65642.81085 65003.8081 69564.30723 67871.19308 59726.98578 73986.25164 116147.7454 97455.25839 73620.44279 123074.6667 76980.72457 103034.8281 81765.886 97832.52644 95730.42541 105445.3354 84067.28102 76531.7087 58965.67339 81192.53514 L-a-Lysophosphatidylserine 272215.7986 334509.9593 151684.0109 185502.1424 338245.1691 373605.1998 541227.8474 680211.5171 269933.7721 200120.8949 263777.9659 128263.5965 94034.4573 193597.6335 165790.543 188193.7716 155567.045 151741.9967 240909.1647 273247.054 156735.0413 142285.9259 308297.3518 323728.044 Lanthionine 669.6052826 806.9098363 423.2451584 2074.428915 1772.82213 1909.2541 2950.536336 5494.10519 5175.173656 1713.901197 6504.594628 4577.089543 6948.564821 399.8261104 4091.478475 4433.473672 2549.773692 1224.020747 4162.656074 3042.415541 L-DOPA 103648.5258 76275.98107 88856.12407 68407.14484 51428.55231 47149.89641 101357.1919 72079.15396 29195.32232 15828.10912 65778.81286 40865.83189 35490.52707 29202.90026 26656.78665 225921.8013 164998.269 50562.21122 32070.92815 90244.04525 87506.76004 37571.03959 34121.99786 Linoleyl carnitine 409275.1663 574644.2128 1257600.321 2223500.599 350691.8789 415128.6831 589549.4653 926400.1201 532871.9008 467137.931 659667.7758 272992.2194 347258.4174 205389.2673 489181.4125 320534.9845 490112.5602 560331.7754 263786.3156 450166.3789 467167.4016 700913.3521 297627.5359 447796.8481 Lithocholic acid glycine 49862.2393 70744.17708 54613.81587 94913.34636 58734.23782 99380.99814 56657.37015 90958.12453 46565.68044 41289.46399 66898.98747 26727.13221 41907.63721 23415.89808 111243.5433 33380.62387 38710.77439 61231.14813 51666.50349 84885.5276 48823.84834 71298.99466 46579.60214 80270.48401 Lysine 1037384.426 908424.7726 1636359.219 1543973.101 1105448.285 947892.495 1070289.915 880970.5631 1125828.357 1646141.737 1524464.173 2011414.314 1736549.916 1736152.28 1482951.047 1408593.472 1788097.631 1456709.033 1329735.168 1195366.088 1481753.099 1595357.044 1144456.867 1025026.014 LysoPC(15:0) 109279.2358 127529.2359 105172.5968 105017.6246 101894.9345 123485.3683 111486.7119 166797.9292 106960.9963 51241.79271 67875.33456 50261.00426 37636.45375 45159.80436 51156.83083 49751.5604 74230.71697 80117.9851 72805.88315 100356.1231 71165.00287 85434.92408 72009.95409 92519.49301 LysoPC(16:0) 18172456.21 25336981.51 17822188.83 23650970.33 20157502.69 27389312.87 22952680.38 35402321.12 23757459.65 15198960.81 22644972.36 13670809.27 9737384.495 13066029.21 15627197.72 13652772.28 21110501.28 26760009.06 19789335.3 31517821.73 17023983.36 24805545.19 23007281.65 32903907.47 LysoPC(17:0) 396119.8692 488001.7146 506166.5567 526623.8036 490157.2643 553988.938 411466.327 735213.4835 539908.9003 371291.8737 387298.4334 337195.9207 322415.8806 304088.2583 395287.2961 387071.0748 395463.9462 466267.3756 439804.9145 510288.3453 315287.0749 413373.1057 424939.9934 474429.238 LysoPC(18:0) 8345389.48 9618470.832 7167340.823 6960796.542 13218224.19 14004203.4 10215310.9 14116648.18 13627192.87 10836815.52 13080659.29 8589555.633 4951886.82 12163259.94 14440573.91 10303851.69 8885905.703 8275674.421 8980905.195 12119166.48 7115753.431 8436019.629 12194755.68 15016696.68 LysoPC(18:1) 5912081.547 8499800.711 4483558.965 7871786.293 6915166.351 9688497.85 8212963.294 10531940.93 14226041.34 23367932.9 9487898.365 7342744.114 8659830.134 11671239.97 9120205.618 7757294.745 12497592.78 11165588.41 19392101.8 9303038.401 14696472.41 12671672.58 19034043.76 LysoPC(20:5) 774606.5742 899393.2988 513296.367 673719.4082 731449.8547 885141.9904 859881.2464 880882.9052 438062.8732 393126.9363 524079.7798 293896.1241 352035.9686 339597.304 378283.558 484660.8066 252487.1132 291611.8721 402775.5597 437264.2269 440559.1429 497685.5074 446270.137 558917.8229 LysoPC(22:0) 241303.2408 351613.6429 383837.5886 355904.5668 386433.7655 482611.137 266390.1766 464639.5625 385460.7809 279466.6681 326356.0899 149628.827 173935.5397 213167.5232 267587.6495 227502.4903 214221.8072 217973.8142 298076.6871 472506.6511 248904.3153 306789.7619 221757.7037 416039.0676 LysoPE(16:0) 4089609.653 4961259.113 3371330.473 3273564.157 4632276.338 4997043.391 4581863.745 5556276.488 4161522.791 4874377.774 4023542.494 2195218.016 4338563.064 4768918.661 3838424.196 3877284.3 3715098.128 4389032.281 5877404.82 3345084.963 3909371.754 4603174.822 5651335.498 LysoPE(18:2) 2332926.681 3058784.748 1809447.879 2253360.735 2194893.555 3002422.806 3130078.15 3972120.049 2085706.276 1778841.006 2057860.297 1829062.23 1124208.598 1332267.482 1556935.935 1650391.086 1812705.07 2020372.329 1827974.519 2309024.466 1703927.038 2150710.338 1992920.958 2694396.479 LysoPE(20:3) 2918749.7 5140764.426 1490947.855 2990068.424 2685240.986 4885722.499 5324098.748 8546041.626 1728726.588 2402647.112 4266761.748 2140421.727 1360257.878 1533771.004 2462362.565 2275992.186 2464912.454 4814477.949 2877468.943 5306933.608 2376809.108 4530442.669 3650540.643 5996174.271 LysoPE(20:4) 4129126.413 5841970.56 2621723.797 3789542.513 3958043.75 6036202.332 6091853.949 8283359.219 4269368.06 6113596.639 4035641.906 2845559.557 3920034.709 4418651.322 3867714.925 3817996.506 5279969.626 5437128.739 7963809.282 3656613.036 5510483.755 5123759.334 7198538.908 LysoPE(22:5) 601417.357 934724.8932 522866.3603 461665.346 558853.4281 893699.8605 1083385.767 1293046.246 386398.4975 528407.9357 704804.6715 652805.4311 437186.7505 492222.7502 761138.8579 552897.9208 667202.8035 825542.1933 673320.0342 929081.526 482587.4538 809232.3445 758009.2062 874710.9965 malonylcarnitine 4776854.906 3165243.43 4318482.074 3157671.056 2969874.963 2085307.138 3324375.79 2499825.785 3492882.909 1836292.202 1489251.769 1796066.274 2175631.578 2190947.867 1347328.531 1253140.621 1773988.325 1318344.182 1035210.208 814791.8489 1153738.334 882361.3839 1352879.833 1073475.787 Melibiose 276222.6382 327433.0829 277398.1377 307947.2166 241284.2813 271037.2908 249701.9428 305603.9341 242540.1238 309689.8382 391327.2729 506835.5145 370807.4368 471717.3812 312501.4183 419602.8771 223257.1604 420606.4568 221436.9612 263205.424 227881.5748 235553.747 356718.827 267926.6487 MethionineS=O 43673.58594 34424.86975 22469.70955 20707.77442 41102.39948 30256.25209 44026.19821 39841.00437 60832.9807 42357.27428 41471.61685 29868.53091 43685.7542 49401.18119 56218.76542 38095.89092 31270.67596 30136.72958 52679.09496 52939.98206 107524.7278 85758.39737 57670.56553 54876.23926 Methyladenine 617272.5287 544188.4399 844222.4769 776011.0833 444695.7215 432064.9875 820946.3142 663602.9904 994365.781 985174.4171 895294.1178 919220.6884 1166023.462 938615.8936 1023570.06 933352.0663 1760343.377 1655492.682 604261.1303 532627.6851 1017109.097 947329.6276 957039.3775 858307.9224 Methylmalonic acid 2835664.863 1973755.607 4011594.651 4246603.028 2477035.726 1713367.863 3148535.642 2765917.402 2600622.737 2004127.951 1967995.787 1698125.325 2352392.205 1328738.464 1767114.461 2463947.08 1761371.095 3132512.158 2226295.531 3201700.847 2447734.633 3275337.535 2868287.778 Methyluridine 6694.656728 8817.227792 2143.740234 1490.555123 6612.429486 8093.755858 10049.12133 6858.424882 6411.725183 26991.45756 34159.39767 42922.98975 8420.799671 11452.70627 2464.643673 21362.7801 17978.02292 19776.24828 5402.811078 8346.010981 5883.983256 6304.68097 5396.178188 7243.423558 Misoprostol 32666.90899 74536.5329 52570.80926 138461.8608 87941.27742 139826.282 100919.1523 274926.9191 27827.08336 47900.79178 98663.84549 35091.49285 19202.04804 23557.80119 86280.66458 56164.74952 37461.13457 99757.22107 28652.8215 102165.1741 61977.42529 110277.9244 44955.344 94005.32887 N(4)-Acetylcytosine 215423.3132 219760.3041 227153.295 224492.8811 225527.1121 159941.1037 187450.5219 162238.6006 91275.48056 122518.5781 120971.5238 208029.7316 210162.4383 166068.5695 219113.7389 140013.2388 227705.1864 213511.5852 145211.4382 143462.4665 348408.2202 348996.8263 174713.5303 165661.7086 N',N',N'-Trimethyllysine 26314.56908 28729.64934 61547.37083 75144.23971 19973.95661 42974.67632 41945.42577 39869.21923 37569.65838 79333.7136 75243.35367 23798.17872 61233.31033 74605.76897 103556.9818 82080.95445 32399.87767 27845.06212 49944.76074 52889.35186 30623.4244 59956.92839 32648.01376 35739.09161 N1-Acetylspermidine 575587.2843 438821.6035 631493.6824 614783.5386 503495.7794 289526.4573 413446.8958 335372.9837 542800.6276 634785.9916 507411.3142 826838.2526 758876.7213 784588.9811 715596.9208 587264.4245 439296.708 397600.8404 441618.804 295730.5662 781738.4675 515261.7864 591943.367 387574.3759 N5-Formyltetrahydrofolate (5-F-THF) 344086.7607 243945.1986 113514.5883 123599.0955 58196.92256 60226.52763 106441.5183 78477.40622 121932.6215 50152.66153 51249.96445 27054.18093 57224.54241 73443.16123 24100.51347 84874.49642 28963.21609 40687.2821 57082.54699 64181.36557 61736.04886 68754.06109 271702.3948 177342.0994 N-Acetylalanine 896396.7058 644673.153 1116154.638 1097197.378 795739.1222 652005.6887 922066.2289 813635.0102 1027434.75 1103886.519 1029420.403 1161525.009 1088836.607 956240.8466 1326149.918 988621.1887 1105798.883 816619.0089 1074251.171 947818.6091 894807.5391 786142.6058 1062465.867 1069679.304 N-Acetylaspartic Acid 79016.08141 65330.63495 128759.3175 57862.73717 75709.15603 56717.72805 111323.0006 102739.1197 15545.45307 22912.77219 56526.53108 24730.96703 73822.00182 77126.15058 39708.40832 134438.3122 106571.1968 91254.38937 64220.20764 157564.1498 115089.7697 39031.40632 37165.72875 N-acetylaspartylglutamate 13668.05461 20498.37261 22646.55352 22383.53075 15417.61498 13642.6373 11253.99 15951.85151 65649.17157 23884.01915 24232.17239 20351.65915 19691.44438 17156.82583 15808.14066 16887.62079 16243.65024 21098.77398 14175.47549 23434.64276 24158.94186 15922.21212 19575.21444 26157.14044 N-Acetylglutamine 8405668.123 7544690.877 11527536.42 10390584.68 6167014.798 5917977.587 11687464.44 9355898.407 14502132.76 14742074.83 13832370.57 13571569.44 16569392.71 13095957.4 16044947.38 13808802.27 26677433.35 25519556.39 8794819.768 8094447.765 15679442.77 14562652.06 14236337.07 11758369.43 N-Acetylmethionine 28738713.84 24608509.87 37125753.2 35673380.97 24785026.74 22962167.8 27803681.01 26031306.19 21403510.81 19434117.78 20543371.05 28205294.78 24480343.87 23068101.98 20326180.41 25331648.2 18559947.67 16665964.18 21742425.58 19912426.45 23369479.84 20960663.8 19107980.33 17775824.89 N-Acetylmuramic acid 512492.5859 417778.4308 520303.0619 469104.4656 537347.2243 464050.1228 358003.23 276416.937 548016.2604 1030384.171 946823.8986 402019.541 1787629.369 895181.2721 242918.454 895752.299 460858.0795 365123.2952 819269.2601 732707.0803 661100.0122 503763.3998 458190.2617 427504.679 N-acetyl-ornithine 146749.9755 121032.3279 180808.7199 147139.742 163788.0524 129186.2714 204360.4043 180490.6 205164.0153 48250.72576 52234.54625 69440.89164 49179.38296 71590.78531 48073.0081 44871.27524 106736.904 91775.53868 59177.30145 54940.66189 61242.93488 72609.83188 51019.88985 51075.39585 N-Acetylserotonin 74761.62183 87404.33278 41216.49226 37909.21205 29377.905 46074.11113 57672.51651 60586.52081 14837.30629 27862.17831 21863.27701 19225.89384 12765.46289 15660.67954 22618.90422 29240.1974 26460.52367 20616.15153 29571.40517 20706.96963 28505.4248 35045.2171 59184.67071 46136.2161 N-Acetyltryptophan 8600346.247 7523947.434 8226398.091 7129980.526 7184210.47 6484915.942 9018483.028 7553299.296 9893107.019 9466694.446 9134595.913 6690334.46 8655979.128 7716488.244 12377708.87 9014015.469 10040315.24 8471568.791 8150946.365 6975193.986 10195812.17 9066102.145 8873019.622 7042362.579 NAD 19791768.41 14713406.45 21686111.97 19250966.03 11879009.16 9301006.046 15179957.53 12158445.85 20285305.93 31479419.73 26159975.55 22819244.38 18504692.08 16092487.89 16054216.17 14630618.61 10484282.93 8284243.151 15017405.56 13304088.1 16884956.6 14482796.25 17621090.67 14837185.54 NADH 295289.0492 218810.7888 193254.4559 164284.1681 243027.8762 199311.0513 247829.7642 216277.642 247596.3824 685088.4208 588597.5851 96701.91613 205826.6172 155685.2425 261193.2615 152440.3095 91143.23769 96760.3456 366555.7438 331626.8914 317341.9589 277590.1419 329305.9011 278753.2299 NADP 2795070.009 1909872.782 1846698.271 1523453.135 2451307.55 1746908.187 2252577.084 1639272.222 2710874.016 3238552.264 2546221.842 3051421.387 3031898.367 2340248.385 1449278.068 2718533.318 1359738.755 1019086.878 1902649.036 1565969.287 1846681.326 1469972.445 1695901.049 1398138.083 NADPH 44982.93647 33062.35262 12804.95748 15618.62725 38505.60284 28580.88922 45372.00621 36417.78119 16476.25823 12994.81066 17290.37782 15372.93924 17946.92502 10369.68138 13413.05069 15087.70034 10540.31854 35545.78459 30993.3656 19923.78361 16180.24944 40526.03068 39582.70547 N-AMIDINO-ASPARTATE (Guanidinosuccinic acid) 209712.5589 234373.9241 86627.78534 127311.2009 206047.7018 234201.5441 220654.2179 189268.8753 197051.0078 477511.5224 494101.5645 329897.8373 340246.9116 312848.1757 422132.7654 364715.1653 181368.0863 219976.2857 192247.3581 210911.4683 191726.1299 227665.5504 312148.5081 176351.7981 Neopterin 160633.2715 115653.0067 129428.6095 122373.9693 159474.2676 134324.9291 56020.56478 43302.06275 121833.3572 342710.2053 308721.6293 217772.3611 462997.0222 266905.1918 383017.7614 328245.5095 280236.7259 244151.8807 225428.4229 199198.82 322081.7607 297471.5191 252968.9488 228020.9886 N-Formylglycine 147630570.3 138203678.3 151422575 164274894.1 139288935.2 134922096.8 82277470.97 72894686.85 127870173.6 166023735.4 165506134.4 175135437.3 169775109.1 163132365.7 182292173.1 170417619.5 167080645 158086769.4 148382304.2 150260810.5 177002209 180634016.5 166045918.3 157625004.1 NG-methyl-Arginine 277814.355 222295.1097 217822.6785 236511.0171 178658.3579 173197.7107 229409.623 213774.3183 152558.5441 169060.079 165100.584 183548.6948 199137.9305 138785.2385 176455.6488 156051.9164 214917.1107 196911.4814 209486.5185 159421.5689 189264.6988 175336.4175 181702.0245 166842.777 NGNG'-dimethyl-Arginine 47729.23896 64609.40281 66534.81583 81489.03192 40576.24378 38675.43184 61747.1977 59162.57867 48733.1661 46560.97434 43167.15437 31605.60606 50528.84737 45255.93854 48161.70653 49925.55439 53091.87434 42869.01646 49977.57058 47730.8232 60570.83797 72436.91065 38789.78222 39478.39554 Nicotinamide Mononucleotide 182125.6645 141147.8451 82040.10008 78274.82671 95575.39584 85401.06942 105188.8829 99089.68661 108041.7349 76214.27631 66389.98672 82894.56618 50543.40927 70398.24838 52406.59896 50412.86964 58045.26736 54015.61862 59010.40898 63982.29709 126347.8897 119166.3563 112451.3237 118147.5233 Nicotinamide N-oxide 846350.2021 835917.716 402994.854 438158.5183 586841.8946 566054.3473 1178472.174 1142828.739 1989631.881 1105344.816 1167501.782 1725298.17 1216210.192 1047954.494 1153972.744 754988.4221 1108156.707 1061869.231 624626.4723 637625.1866 615705.0855 657674.5958 1147982.307 1083608.696 nicotine 16107752.49 16578154.39 25412407.72 25183694.08 15006663.75 16549767.95 18381060.2 19234686.47 17012644.18 7728573.967 9387629.745 14689404.95 15083080.04 11721867.11 13398942.69 14591073.19 21887685.43 20383239.42 14142320.48 15694403.68 17788904.71 19025272.16 14311172.21 16296194.55 nicotinuric acid/Nicotinoylglycine 265758.6513 258500.0811 287729.5763 344257.2128 16959.41954 11252.75409 34186.04578 30370.93424 15476.91983 23503.17705 24003.48191 13720.87772 98788.02955 27956.8088 12730.0114 27459.20779 20456.4058 10385.30799 11745.44776 12109.81842 15142.34297 16522.93694 25562.15217 N-Linoleoylglycine 59817.20919 67140.26126 27484.45318 32632.16123 52321.05293 66922.82475 62167.91629 109084.5395 67561.49758 76948.30266 85572.01525 55396.27601 56232.84598 39517.66762 93844.04851 82913.6972 121152.563 131821.8028 69997.98144 73086.32838 74787.55312 64817.13636 40309.61061 61046.47256 N-Methylnicotinate 2655593.532 2161519.783 8474577.465 6912376.505 1553522.715 1412641.11 1413252.573 1319848.504 9365407.563 310639.2785 296204.6514 375073.9833 347789.5054 393948.3789 266200.3883 263159.8893 325938.736 281872.6415 222523.0008 231584.7317 227808.2891 238115.116 214108.9165 223334.4253 N-Methyltryptamine 100934.813 121315.9636 40586.1871 81832.04767 68228.42512 89179.77108 101701.331 126000.135 89383.53392 69539.86542 93103.72127 3965.872553 84501.17038 89615.47721 85463.86872 111001.8619 26860.55254 78129.89585 100911.5338 95582.87231 89813.13357 128989.5361 126171.7556 Noladin 21154.40552 30523.80001 17649.58815 26198.36531 26671.78772 49204.46487 47028.58361 96866.97418 29901.2696 45306.11677 65916.79395 20971.59475 24287.95714 27028.07688 30755.7372 45627.60849 41029.41583 50328.52325 32449.1079 54562.9055 18472.4833 34395.42869 23012.27625 16996.00773 Normetanephrine 832518.5526 418877.0388 1531744.197 1058647.292 805665.8391 451347.005 525924.8429 307969.8694 1076617.437 1048780.448 653608.1422 649772.1411 697704.4708 836162.2543 661014.291 504214.1688 1006419.46 546002.2306 510285.2033 380470.8442 1083780.911 667766.4883 809247.1961 538926.6095 Octanoylcarnitine (C8:0) 74259.00062 63189.4091 96029.8032 71433.36386 122438.4494 82133.91736 139472.1166 135364.3219 126103.7728 180229.0396 160190.6706 141320.1053 97879.95594 94528.28769 125721.495 92960.45533 197714.1061 163369.2984 78826.17678 74936.54046 81786.23299 118309.5681 37756.06912 56089.16954 Oleoylcarnitine (C18:1) 844714.1967 1276743.789 2636787.828 5353772.117 402442.6513 657082.101 1393529.811 2188637.629 972956.9508 1494153.409 2556289.52 497538.6714 935313.9427 687227.1661 1688550.422 1002302.322 557781.1684 1103001.706 723783.0888 1148504.298 1254105.714 2055079.611 836679.9888 1480352.049 O-phosphoethanolamine 1765476.121 1249571.699 1798413.892 1427747.873 1677808.085 1208296.971 1647521.854 1219705.411 2009273.857 1809212.312 1491828.011 1969520.096 2208281.806 2032165.933 1920030.131 1881836.801 2311067.131 1717014.454 2060483.766 1665083.244 3302772.249 2746772.773 2526001.383 2003516.128 Ornithine 484705.4649 537364.5825 618894.1784 562731.7724 391205.2762 334912.2064 486408.5966 478441.2681 438526.664 383245.8452 421745.8477 608830.2072 394044.5505 523319.9956 404412.8467 459126.8695 601224.2013 688940.0006 415965.5457 474868.163 529348.9901 506229.878 438258.559 408052.7747 Orotidine 714502.2089 493834.3798 1029237.179 921479.2939 515448.1989 6186.723868 616044.3464 409515.9438 881899.3969 731012.8861 824083.4783 737100.0152 1282579.681 1252000.16 2115629.599 1167445.514 867010.4503 703514.0827 949722.8375 803385.9716 978714.9754 834015.4193 1032288.499 858503.6911 PAF C18 110454.2228 67282.42724 83784.72146 63296.50742 156018.6466 93263.84504 62204.61913 71395.82467 84784.69239 67277.20207 80047.2871 56975.63208 76380.57231 74889.6242 81334.55264 77237.406 67492.53573 63903.38044 55114.64782 68643.83316 64434.85971 54743.19268 48633.19287 45129.0003 Palmitoylcarnitine (C16:0) 540121.0035 620261.2076 2295033.93 3499082.309 410265.4823 471783.7155 797433.8439 1140830.914 1403367.999 721635.4398 1068863.68 186271.7579 522026.7039 466709.3759 1183214.448 556481.8625 350393.1474 563641.3077 447874.1238 669637.4921 833005.4572 1195795.757 1029325.209 1347137.419 Pantothenic Acid-VB5 2870368.845 2788234.463 5390151.467 4033331.637 1838000.268 1520298.616 3411414.702 2739848.048 4266558.271 2260070.25 2646242.439 2915744.154 2559176.892 1907393.807 3088522.378 3135160.839 5808515.129 4973711.794 4089449.507 3102874.812 4640809.306 3766568.552 3453240.365 2926093.055 PC(14:1) 192718.8819 162579.3936 244551.3157 248514.5595 168564.1818 112866.0513 96209.85249 109170.1713 113936.5145 54379.84557 82948.23479 82525.48697 136601.2992 73202.03331 96131.94597 110353.3228 92103.12839 69575.73951 63249.58061 121031.4584 100187.0902 78806.49539 95439.76429 93093.868 PC(32:0) 10572827.58 11721409.13 11245211.39 14623497.17 15101812.34 16179199.08 9692751.658 12237090.04 13797332.25 10796295.49 10237755.73 8740042.854 6615607.093 9024696.079 12655128.48 10721379.62 14091748.51 14751386.85 11067270.02 13180057.64 13109951.28 16880788.81 7853630.297 9959633.101 PC(34:2) 156447845.1 236396214.1 159062767.5 267213822.2 263387725.8 376967176.9 194303533.6 239822941.9 129809755.9 247134951.2 167634739.4 82109996.24 128870607.2 103717634.2 251215061.4 163488324.4 114572367.7 182571458.6 144249524.9 215919566.5 118226570.1 201973402.2 131098902.8 153509468.3 PC(34:5) 609131.0539 683622.236 709498.1107 542570.1761 577586.2402 714917.6877 522390.7083 677509.0571 460502.9013 1261991.827 674773.6961 368307.3242 1085425.867 2292337.882 2021713.445 493098.9308 389312.2648 414853.147 1422481.959 624458.1973 496877.1565 354788.1963 276970.4094 232890.4344 PC(34:6) 75572.9908 77307.52033 90339.79709 95319.65039 92621.38921 88538.85035 75687.48626 94213.99456 96314.51444 71299.14649 74392.79541 82198.64552 70259.63684 76247.91419 64835.1327 79295.89657 83662.63525 81767.69803 86796.99752 88756.2173 75267.43822 78565.87882 74566.93795 87766.14842 PC(35:2) 548662.4409 587023.0291 2450570.549 1264091.881 927881.4034 763884.2867 384936.3142 520215.7659 1311826.494 2229585.122 1186134.95 229216.1022 1798711.888 1382456.731 2416345.252 617732.4954 379996.0819 468010.1284 2182776.142 1099622.08 855937.4474 681689.2439 621224.0177 647222.3317 PC(36:1) 8492745.87 15796115.86 5734658.84 12941329.94 17509597.79 27408011.59 12193586.96 19453960.95 4436194.57 57817924.43 37348719.73 17603889.85 16011700.89 23970632.04 34456345.09 21789181.98 9637859.792 19610511.04 12493061.26 25735939.59 8171959.359 17611193.11 16868926.86 25391731.71 PC(36:4) 79878280.44 99881754.83 50508242.61 76202516.8 113519829 136589772.6 84151864.35 99171924.77 53892036.36 161030090.3 149709632.7 117787764.8 103065010.3 121739912.6 152965432.1 159940767.6 105984833 132171013.3 104665709.9 148184430 78214802.3 115713801 105579925.1 120130798 PC(36:6) 869566.6266 1092113.369 692012.1527 826349.5759 1198643.971 1281193.54 796066.7126 1181287.225 778031.5953 1147569.309 935544.9132 587883.2827 909556.6487 1484144.857 1246768.882 705647.3735 542846.525 758446.4268 1048024.394 821696.0626 615093.9928 633506.1171 640152.1492 696419.7976 PC(37:5) 3341139.731 5971163.953 4224210.815 5295027.428 6840301.829 10681411.05 4227087.523 7177346.247 2167002.503 27122245.87 16285310.61 6871954.68 8606468.9 13560683.92 16588908.07 8964964.406 3586367.114 7482723.879 7620849.792 10506248.52 3557328.561 6810401.215 6454089.423 10200425.34 PC(37:6) 13729430.23 20064385.42 14061531.33 16396933.91 21880298.05 29621145.08 15135023.45 21112732.81 8136624.543 60078141.59 39997046.36 20189768.74 27516306.88 41771663.59 51180136.14 29361430.26 13968303.2 22252538.88 27591813.27 30934116.94 13425292.07 19674355.97 19554332.77 25738481.78 PC(38:4) 4217844.677 7136793.119 4754518.673 6408415.655 7657803.765 11813673.95 5368748.368 8332462.597 2436225.589 29097835.51 17999952.06 7555203.174 10033758.25 14987663.75 19242759.73 10397097.94 4313345.1 8404543.109 8581406.519 11937883.35 4412472.405 7850530.674 7922297.569 11143403.1 PC(42:8) 474627.8956 527983.6611 1038367.07 609585.7166 559871.8325 594896.1292 362371.699 478010.4014 415541.8611 2656604.853 1406939.879 436886.1192 1969409.962 4167681.656 3052971.805 1081707.288 325012.5535 385562.2594 2125862.218 1076665.233 741821.567 504265.0081 724965.6685 690250.8339 PC(42:9) 816026.4597 1008846.616 3425847.635 1559915.691 1223011.384 1188984.846 515446.6646 903433.3983 778254.4585 8318719.927 3874799.214 451212.5075 6110574.895 16608273.34 12782287.51 3448485.528 314508.7811 463060.5808 7519572.509 3402337.996 2070124.226 1034158.857 1978409.249 1501045.483 PC(O-16:0/20:5) 42816285.65 56855217.44 28199233.19 42867588.11 61832351.19 78846356.64 44752624.66 53610175.76 92383451.93 80593496.11 56742828.18 54172294.91 62702250.04 79818745.34 80516483.36 49756213.83 64351676.67 51607733.01 72999740.35 37510185.08 56229994.97 51038070.07 59410220.96 PE(34:4) 229172.1242 312784.4207 280244.5349 453527.7462 283607.2294 405225.9118 292045.2365 330557.4353 251726.4559 369881.0278 250151.9704 249969.1537 130231.5089 141433.6316 307557.1079 198762.7658 240220.2148 325713.0908 186242.7299 343929.9498 172320.0789 322738.9824 215741.0063 260989.8588 PE(36:6) 310395.348 358605.9303 425324.5467 480318.2777 423198.4388 590054.6206 264297.4977 551594.4212 297170.2647 969622.101 660835.1172 340013.6314 594410.0141 590575.7741 973461.4872 503603.7837 369531.064 374876.989 639091.3297 514984.3387 319107.481 437937.0482 376995.5516 460328.7104 PGP(38:3) 749598.2997 573384.4445 1748710.594 962577.7279 899348.9033 559084.1114 364449.6791 404283.8454 756801.6252 2817734.085 1262114.257 332402.2939 2036148.956 6004150.712 4984404.014 1665388.808 299176.2357 334334.5983 2877453.972 1243591.648 1062410.504 570777.2011 951917.998 655445.6589 Phenylacetylglycine 197656.4195 165975.0322 237654.2663 191498.304 165137.7442 164332.4425 187256.519 192798.8422 154165.2344 117002.2044 132961.4077 167494.3658 160130.865 145408.2251 102050.7104 162673.835 134761.101 105955.7047 138541.6894 117120.7539 144287.5988 142306.2764 134351.227 127636.8304 Phenylethanolamine 4897458.419 5231731.959 3752965.492 4232722.409 2999962.846 3865803.063 4980113.82 5881309.533 4966135.208 2896569.676 3221012.174 585819.7691 3091964.674 3967630.496 4383639.561 5247051.085 1045775.908 2249851.82 4048741.195 4419801.592 5796243.694 6089562.238 5720810.431 5820132.44 Phosphatidylinositol 3-phosphate 71083.84274 52714.49322 44612.63812 37810.29989 38083.78305 37876.39481 50096.128 40091.53005 61069.70255 23904.49229 27935.75114 74753.57272 22961.06389 35707.53573 20659.9157 27997.69097 66432.53196 52142.53406 32544.79005 36378.06375 51525.26389 49612.55401 62386.64748 50192.27622 Phosphocholine 24478500.27 16633841.36 8282455.597 6871094.898 24848607.88 16551232.21 13338176.6 9935992.61 13595342.81 21559839.57 16475413.88 30506156.74 31309016.68 32686884.76 14270213.03 19273188.35 20227765.13 15007613.98 11161880.28 8928120.277 20254022.18 15783729.8 26126589.81 20980102.32 Phosphoenolpyruvate 42773.73278 34566.39885 81575.65519 67705.24495 48476.36919 45425.27272 39734.46787 41874.37029 58245.61169 108744.8127 111308.7037 73242.77895 106705.6464 76250.63871 108928.0414 104324.4726 75221.98192 61314.74032 56219.61371 63423.61454 52538.13181 47643.43033 49695.82155 55640.5766 Phosphonoacetic Acid/Acetyl phosphate 17640.02245 11570.45194 30381.553 31129.4477 28579.02513 21483.95063 7914.922047 7067.506656 11362.18313 50757.74665 42186.15528 59690.85041 63715.92716 36910.18259 60697.93944 56330.15935 49735.29205 45272.12925 25529.23687 22420.6551 23574.24037 19545.53818 15715.33404 12031.50658 Phosphoribosylamine (PRA) 8494521.548 6941823.493 4121858.023 2744953.853 6363452.629 5869582.829 15346352.6 10080925.43 4041597.185 14292382.21 12672283.59 13695815.51 7634094.257 19864717.51 13568649.14 10751439.32 6385634.111 5683265.003 9196467.75 8000402.7 7358718.273 6399396.892 12399280.97 10288674.53 Phosphoric acid 1025721.907 709122.8044 1998465.944 1613944.197 1145121.783 872585.3341 1166230.06 1033341.627 1684055.074 3205425.851 2838139.418 2166474.506 1837599.39 1445363.547 2281604.003 1794350.597 1971068.662 1351420.426 1496517.237 1320496.229 1525971.286 1322162.27 1593095.983 1492615.635 Phylloquinone 1728046.386 4059415.606 2648476.819 7532680.074 3629296.205 7641833.853 3082392.143 7233160.212 1875469.116 4858360.561 11532512.96 1044556.617 4032141.304 6244366.263 14109295.95 3748302.954 2429704.319 6325556.281 6497564.746 15165706.35 5738192.476 12578293.61 7943904.092 16220754.51 Phytosphingosine 141395.3418 147991.7652 108838.2375 155160.3743 109825.2826 128248.5735 116587.9857 157191.1529 150718.1317 134414.0182 160973.1718 218743.0852 170806.6786 133355.1013 129571.1233 159317.9395 178550.4256 143266.3068 171937.5158 177040.5429 134679.2772 133993.3267 197459.2162 185696.0685 PIP(38:4) 164053.8117 109777.8755 539099.7688 313064.8822 222919.0224 131827.2741 127470.4554 133674.0836 196907.6774 589358.8504 303156.6391 92089.2196 462183.7813 1255775.412 950920.9659 428199.4732 92667.37473 96503.09098 740860.4458 342939.3728 340596.6741 146396.9838 218862.4566 173134.8601 Proline 4418751.072 3676916.869 5335841.198 4334413.577 4584544.827 4175231.44 5751511.262 4995059.922 5452088.178 4466757.85 4276102.656 6381614.918 4922367.594 4850776.76 5086518.04 4857155.322 5341721.518 4141186.978 5856405.848 5489185.841 5460536.887 4757911.828 6196615.357 5554133.828 Proline betaine 2960839.372 2118867.286 3669395.999 2971063.51 2203233.604 1616467.98 2390585.805 2016012.369 2453088.59 65070.13421 66427.71931 4609426.819 87261.40709 4216391.027 87562.87182 102179.1571 2445634.148 1960128.407 107881.9308 88561.03318 916830.3386 742377.2065 68832.38719 66855.36632 Propionylcarnitine (C3:0) 14507743.2 10729080.07 47381238.19 39227859.39 13515253.26 10401233.99 17294514.02 14241426.72 23420082.65 23247716.47 19736203.41 30563287.39 19495072.54 15207640.32 38726550.51 17115250.4 36798512.45 28372254.89 16767109.92 14464181.55 20440860.09 16958057.75 14752181.07 12758711.7 propionylcholine 24998399.46 20334664.15 48295850.73 42191348.74 17399695.97 14304574.84 24480569.19 20550931.46 37919579.35 6207691.323 5229316.926 8306635.06 7300223.927 6464646.578 6045420.637 3100440.831 12429553.74 10409200.46 5763300.23 4964842.833 14041685.08 12361750.94 5045210.505 4336030.381 Propionyl-CoA 144451.8133 137573.8724 101026.9555 95228.43357 208525.5456 186133.0623 149859.0314 143127.1604 193873.4421 186144.7583 166985.3925 306839.2386 212368.4624 207454.4117 269052.0489 222154.8172 163581.8096 125708.0618 265753.4405 260180.3339 241994.5752 226763.1256 243444.0168 243567.4759 Protoporphyrin 868249.6278 1208582.946 756450.1631 1736986.476 954281.1378 992062.0893 976948.9532 910793.664 815379.6864 533535.5062 678015.7026 661143.8304 728103.1077 659712.9495 641692.5035 872105.6784 794202.1638 775027.8953 741815.3387 1255378.325 713147.7882 984199.1988 1241508.946 1294702.58 PS(21:0/14:0) 186897.3689 246936.9461 101434.0835 182049.3445 127716.3456 325580.0651 199749.4629 337380.7767 183519.6593 810050.1464 420303.9239 292115.2914 329480.4309 229443.7864 746215.0532 156507.2137 264870.0299 308682.1101 284290.9277 336191.3612 149366.1974 140511.5686 197320.1841 240285.7637 PS(34:2) 557341.5221 533055.3576 509424.0612 868554.2013 571168.8893 778913.1436 564487.6241 676628.8168 444843.3784 2284738.897 1386325.429 549524.284 825733.8683 798671.9061 1802473.041 727362.8659 525231.9666 544789.6372 790396.3588 1074107.096 525271.3182 717446.9718 600375.7096 671124.8816 PS(35:1) 558042.1666 940005.4543 755655.6717 1209250.068 892954.3267 1346480.321 975348.7983 1919515.237 4493298.861 2119460.996 913894.6006 1220752.631 1337407.115 2874892.397 1229384.443 846669.8219 1684590.594 1182851.429 1606904.44 801581.7032 1225875.134 990955.21 1593657.174 PS(36:4) 783980.3973 1019467.595 1103691.961 1236847.144 1061568.404 1360864.723 1076533.93 1422119.09 816391.8491 3426130.82 2329032.735 1429386.951 1486232.657 1467220.089 2993498.123 1476263.012 1442663.608 1870349.884 1572124.32 1986095.339 1082049.735 1377339.445 1718064.98 2010530.934 Pterin 59478.72022 46204.4766 60871.08516 43105.21934 94877.04549 87619.13589 63794.69399 63648.63484 79937.77837 19580.0351 17774.8493 58349.00269 34288.31457 30470.56345 22074.17366 45356.32677 54662.255 45456.29306 40002.00231 32601.50877 57113.55628 54444.39167 45489.92848 44856.11743 Putrescine 55531.9519 54946.06888 51558.90705 60794.97913 42902.62027 60360.49849 59240.41549 63976.3497 53160.67316 64859.41719 81186.50931 51755.0359 60123.46382 45516.60688 69429.11543 65933.89267 65185.20278 68787.8247 60176.4824 74058.41241 35655.107 63851.43073 61804.60332 65839.03136 Pyrazole 20369.08902 20659.5918 43214.71859 44233.22668 7662.973974 7016.213324 10423.67444 7091.652013 8489.200215 5683.374499 8680.077975 6956.272869 11995.28884 10378.8146 6687.329181 9800.468809 8507.495862 6345.290697 9187.479084 7919.389085 9488.409602 9154.2088 11375.7677 9710.332326 Pyridoxal 1117088.049 917324.503 1167547.789 995570.9146 1243885.089 918147.1552 1219373.424 923358.8764 1268922.864 457859.8071 487314.1301 921623.266 506998.8558 822952.5918 688390.5791 563165.5295 884332.1936 737322.6301 797398.8312 689862.7637 1048844.296 788052.7831 1116128.418 911079.8112 Pyridoxamine (Vitamin B6) 226418.6247 171556.4806 52995.80837 44802.98403 95774.82143 93151.5509 707132.2021 681557.2128 403381.0876 265308.4507 232664.9005 551473.9448 54833.42027 61861.38349 523230.542 112043.4538 579243.2305 544152.4669 107257.1135 118124.2942 94649.57934 103447.0293 110791.8613 86170.97689 Pyridoxine 80923.6689 73304.80126 161144 133246.0541 137676.5169 153709.931 109243.1763 118537.6192 90213.07509 95219.54858 103721.8578 209112.9397 60321.56253 110877.8016 153892.6319 114922.0995 64491.17781 91083.7975 102941.7398 96280.82407 146257.9854 166535.0009 178618.4993 186724.437 Pyroglutamic Acid/5-oxoprpline 272607.838 253648.8545 196797.6346 194800.1407 265679.3223 270855.8014 368246.5116 323371.7939 244826.4666 180819.0576 264205.3999 145676.3041 200352.1577 212757.318 241879.2054 223217.4247 259968.8875 282225.1226 267061.899 325169.9773 295457.1198 328742.8016 529458.789 505224.6899 Retinyl Palmitate 970777.2933 1510965.5 1240779.992 2536842.303 1993019.172 2565884.64 1388214.504 2140079.491 1046068.919 1327250.226 2085428.084 391298.0008 1253764.925 1037903.522 3205590.869 1076156.098 787079.0663 1251908.978 1497993.014 2305639.362 1611097.225 2188205.816 2294774.578 3159382.422 Riboflavin (Vitamin B2) 326922.4036 310770.5337 396373.1784 356380.1189 262437.7544 231741.0902 505696.7803 369540.6298 368639.2904 141025.1338 188202.0722 257586.4266 186353.7935 191375.156 289177.4094 178702.9408 380311.1976 309127.5176 232930.6324 199871.8339 389012.0519 371771.2836 664541.4418 450663.5526 Rosmarinic Acid 5963984.193 5878628.035 1944372.902 2361227.083 6264935.474 6083284.366 8420388.983 7481791.029 9585535.135 6795394.646 7634708.696 16142659.19 8802115.811 9047432.304 6820610.306 8879049.944 9772909.272 9396995 7248173.479 7159504.546 8369156.934 8454908.814 4267118.284 3812098.33 S-(2-succino)cysteine 20926.03802 14313.41575 6965.073132 8737.736372 15961.08418 14989.48759 19369.49164 16579.65251 21709.37919 24952.08941 20342.91573 14093.92922 24348.22556 17699.75049 19972.22117 23563.67218 10935.35252 7883.475369 18320.77032 18344.6631 14481.39639 13216.86972 20817.55844 17224.22898 S-Adenosylmethionine (SAM) 687859.3592 506220.2146 1139602.874 1022943.56 467411.5673 286538.4816 708110.1045 539483.9591 1233522.092 2435905.365 1939347.307 2496014.934 1955859.476 2434430.88 2533764.367 1807490.164 2447765.778 1862576.454 1924626.611 1583603.693 1687115.392 1431464.056 1424452.63 1211870.387 Sarcosine (N-methylglycine) 638460.5727 418236.1088 729082.7981 671767.3343 240060.5545 201763.1023 242836.9138 186557.1064 335387.9093 304925.4358 279096.2416 419544.9797 322431.5858 320336.533 286342.3728 299587.2617 376297.3486 261674.3934 204334.3969 189328.8803 361904.4047 310594.6989 295437.0342 237854.1181 Serine 3429024.127 2700608.243 2074543.387 1804024.361 2408442.104 2108361.984 2822046.407 2310527.562 2960686.672 1902232.295 1901245.454 1656944.282 1917621.713 1865649.53 1793185.339 1888257.888 2579311.912 2178419.133 2075280.111 1902708.559 2460688.924 2133898.054 2111982.334 2025500.719 Serotonin 80768.27306 58047.30844 82717.34246 69812.33979 47941.73993 43484.77682 61801.27925 56901.47267 75876.49621 27831.65774 29195.96144 35688.91907 30498.04094 36757.4886 15556.5968 37127.17896 56510.54778 44469.60982 38757.6392 46281.20837 69425.96801 51842.62401 54714.76872 40448.15938 Spermidine 134056.0238 43893.57541 75456.90384 51771.37741 160114.8193 65174.1733 53943.15174 25355.10155 131504.058 93064.52109 39753.47055 108869.0578 99941.02956 112085.981 75130.92805 55725.66521 55010.31951 42812.44674 64908.41942 38834.14721 161920.7646 104946.8174 114023.8203 76491.70432 Spermine 81850.91906 105404.4746 113584.3765 139759.4824 78735.81561 89339.67591 99259.69145 102930.6632 87019.02803 141802.7969 165555.7848 79169.4063 151102.3292 102018.3394 146721.4801 153567.0896 99760.53577 103983.6258 92565.3346 123457.1896 85726.79158 99490.09806 96937.21239 102028.1068 Sphingomyelin 88770.52659 121854.7354 85102.08759 133992.8619 84440.92388 97378.38581 85760.40581 143005.0295 97173.14212 277163.1675 205215.3662 100276.7119 120785.143 111127.214 257264.4835 104295.2529 108501.3717 168629.538 118613.284 202534.3516 104138.5999 163677.5851 152598.0662 216317.8692 Sphingosine 236811.3843 203034.5059 378153.6947 311845.4305 276200.7236 378582.3472 255219.9059 303775.4076 255348.0154 543430.9848 321475.7754 275233.6281 304142.2461 556836.498 595998.3483 347512.7019 201512.3812 137606.2671 295827.5598 320418.1194 379975.162 324539.8778 332060.019 340020.3667 Stearoylcarnitine (C18:0) 842215.1845 1009896.937 2211821.822 2707654.822 649257.5316 649312.6646 1158570.466 1681644.058 1525921.963 916721.4335 1215690.306 193346.5878 621646.5438 595831.4463 1627432.404 805076.357 433621.8134 704160.9423 525572.6174 659266.4059 1070341.225 1331631.451 770128.9573 973931.5629 Taurallocholic acid 20346194 10224608.77 12793406.69 5541527.811 5765763.091 2442907.814 6275257.314 2650834.498 17015382.45 2593514.272 1966713.892 3168984.29 3238487.769 7259215.113 18906070.44 3484023.523 14441320.82 7235144.055 6662362.944 3800865.271 13229775.54 7874708.851 18970936.17 9648409.327 Taurine 149175461.7 139752096.3 154382207.7 167049503.7 140863581.6 135628457 82675803.33 73267715.02 129081236.4 168430763.4 168173128.3 178262900.3 172562165.9 165998722.7 184476578.2 174041585.9 170110267.5 160982346.1 150773624.6 152675277.2 179850222.5 183238388.3 168570682.2 160617952.7 Taurodeoxycholate 438080.2541 635841.6656 109981.4977 170463.9841 102065.8954 157246.5933 234445.5581 304030.4963 617113.281 74261.0907 100604.9158 280689.3028 145845.9952 379671.6761 819710.7558 308330.9208 1589152.427 1575893.229 311970.1385 398532.0673 645229.8914 672815.9263 676360.5055 787126.858 Taurolithocholic Acid 51156.71339 73343.50483 55700.51148 78941.24035 28704.99192 81308.80186 83418.46915 92676.77831 55931.89323 24670.74232 24687.55748 31013.56218 21434.86826 29798.17553 61216.16764 40493.7092 81619.28225 64972.08502 48441.75712 47258.91076 53887.5426 48303.45296 63352.29729 126200.1013 Tetradecenoylcarnitine (C14:1) 141183.1315 194826.3659 291115.9926 344433.7465 142763.932 153274.7455 179469.1107 305234.6521 221884.6738 188520.2447 204835.7189 132641.4207 146155.031 164540.0682 211324.6633 188586.4438 131997.8273 150886.9244 129263.2627 151118.6312 227832.9662 207768.9542 81056.83756 147105.7974 tetrahydrobiopterin (H4B) 2494364.279 2178615.631 3452547.745 3032405.334 4057692.88 3259504.07 2348353.85 2136157.718 3227519.365 4066276.806 4144605.782 4969283.148 5630266.857 5794747.7 5056233.895 4498451.888 4275842.395 3373057.431 3854706.003 3423024.299 5564841.586 4704274.942 3315270.501 3112157.117 Thiamine (Vitamin B1) 412472.1688 343258.604 539703.6469 488009.0102 356930.8044 327663.542 368409.838 382328.065 423716.4394 296714.7719 304837.9849 259279.0515 289870.6062 301336.0922 327683.1308 344048.3714 262534.0352 239674.0314 275285.3524 275183.9304 306221.2334 274916.2163 258684.6199 280500.4565 Thiamine Monophosphate 869167.7055 612059.1384 542760.3976 441021.2943 731090.5569 544652.562 866279.3125 636415.5411 817072.838 152889.6938 121743.4802 189696.7163 127042.1202 284329.3395 169211.1254 181694.3273 172458.1251 123767.4911 192963.72 149668.1944 244540.0793 196252.3546 126003.7112 105363.8745 Thioetheramide-PC 97354633.67 151791917.7 107891812 181919886.9 169553973.9 248744013.2 126455048.6 155496333 86060787.39 170723284.7 114265217.1 55351091.25 88192500.15 70901770.3 173836705.6 110933204.2 79813843.14 126367141.7 98921361.63 148188759 81992489.89 140068392.3 88991300.25 104074484.4 Threosone 7120561.713 6133010.423 6688331.012 7345382.448 6954670.818 5927199.243 6978758.241 6138292.363 6362618.022 11089132.47 10812942.4 6852395.413 9507420.184 10369571.93 8689345.145 5754799.76 6145684.23 5729208.843 8788291.196 8108570.947 9579254.73 9367344.282 7273990.111 6636439.67 Trimethylamine 1872959.412 2014808.688 1537228.959 1778037.969 1957646.292 2247012.022 2099808.713 2347115.237 1788744.226 1978929.864 2280952.744 2054323.968 1996128.759 1989620.883 1981153.687 2179713.206 2003673.068 2121656.527 2068915.438 2246603.903 1927663.553 2148202.463 2052946.098 2385269.103 Trimethylamine N-oxide 40004.5703 37811.67924 58412.86266 59741.63236 42004.25098 35040.16428 42053.92803 36482.93482 58700.00914 56599.87824 47225.57971 58923.76786 190698.3506 75809.86112 72243.74448 73481.49035 41416.59679 38196.23744 41637.92601 39557.58938 32330.65245 31035.29739 61202.38803 49737.20709 Tryptamine 65159.53089 92641.41732 14617.53293 16207.10091 13116.7975 28669.32596 38861.76823 60915.64717 11295.13715 11912.88302 29346.3563 4024.587977 12073.29649 10677.96078 23420.77357 38531.99397 21607.0427 35333.61591 55058.6969 86981.65709 44020.62668 68960.20634 74015.50584 75429.89197 Tryptophan 4251141.253 4988716.419 2991513.1 3486929.349 4584513.801 5377484.345 7909200.299 8214111.403 6313558.885 7154761.604 8311740.36 4957907.407 5422617.441 9069260.853 6991960.863 8246446.57 9649276.441 6405903.686 6971717.97 5954242.791 6531508.26 5983133.299 6226933 Tyrosine 25777519.47 26991536.93 24031241.52 26039875.21 28666195.25 31122632.22 32311373.49 32652952.65 24560905.93 32860823.69 35487692 30777581.04 29937345.98 29751524.95 34755948.32 34457381.6 28556532.14 31484953.73 31739632.46 33427804.57 33603108.17 34504799.43 33114580.98 32979350.7 UDP-N-Acetylgalactosamine 5615386.035 4393829.743 4222511.797 3786940.64 4210414.494 3536677.456 5128569.475 4557215.105 4286521.139 2995321.542 3442769.187 3477162.836 4260709.212 3526437.899 3836056.194 4212969.424 4121417.863 3413810.261 3334617.471 3202380.474 3786157.068 3455486.151 3628888.213 2961702.51 UDP-N-Acetylglucosamine 12779595.14 10710474.97 12252714.75 11077303.77 10242803.41 8463369.529 12053719.36 10731258.67 12092357.91 8086833.564 8592022 9265398.26 9105237.531 8048732.122 7833082.406 9681045.875 10549202.71 8759349.55 9416994.566 9151095.06 9797479.116 8846983.995 9133965.911 8867623.984 Urea 1063539.561 984548.5089 2133865.364 1715086.685 514161.7793 533603.1849 729011.0466 603994.1047 689250.5828 470674.3251 497682.352 646110.9871 615941.3106 549709.4083 632103.5511 436419.3429 928239.203 848217.2452 430236.8066 443727.8371 702325.0157 716702.6545 545487.2975 488245.4547 Urocanic acid 2521278.283 2150256.785 4253309.223 4408323.856 1109179.573 1083406.805 1278650.922 1064562.366 1301439.074 1063275.901 969071.4213 1790190.114 1448866.111 1564179.27 1214751.23 1259550.504 1503587.127 1288181.546 1070292.242 936578.0079 1087852.31 987663.3484 1660210.832 1424466.686 Valeric Acid 4295.905763 8969.85175 10450.48259 8609.453216 10998.03874 7700.944368 20765.20333 13447.19428 20465.02631 16648.86889 17022.71699 7136.648068 19490.22603 21988.25365 27321.18297 16178.47949 21875.58575 24194.71958 20981.4022 14448.56277 36216.51757 28238.46664 10701.45425 11138.32195 Valerylcarnitine 902615.2593 809517.4147 1966136.707 1759327.398 810119.034 775723.0116 951677.7882 993641.5839 1042129.887 1743718.567 1701257.256 2450516.537 1437057.971 1315589.936 2475818.992 1223221.449 2283521.769 1892391.878 1039446.07 1040901.304 981819.5629 882269.4654 755145.8855 841830.9903 Xanthine 1117437.849 989494.4207 1503979.395 1483973.049 1682719.767 1509015.568 1750986.434 1434238.354 1248561.505 6008420.274 5508142.476 4545083.233 3918345.051 2496603.99 8282070.305 4183595.939 1886531.215 1663138.08 4602916.68 4121349.762 1450594.59 1289749.739 3460497.739 2867299.752 xylulose-5-phosphate 63765.99663 52924.14115 150068.4966 101330.0059 83177.37984 64859.36886 80520.59797 81801.7015 112182.2348 241977.6895 244370.0946 145115.7863 123877.941 80200.78396 174985.4946 147850.8092 133103.3273 117065.2828 115418.8831 113413.3129 102153.4798 96793.97608 117725.2105 128434.8362 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name 1,2-Dipalmitin 1,3-Bisphosphoglyceric acid 16:0 Lyso PA 16:0 Lyso PG 18-HETE 1α,25-dihydroxy-23-thiavitamin D3 1-Lauroyl-rac-glycerol 1-Linoleoylglycerophosphocholine 1-methyl-nicotinamide 1-Monomyristin 1-Oleoylglycerophosphoserine 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine 1-palmitoyl-glycerophosphoethanolamine 1-Phosphatidyl-D-myo-inositol 2,3-Dinor-thromboxane B2 2,6-Dihydroxypyridine 2-Arachidonoylglycerol 2-DCHA-PAF 2-Phenethylamine 3',5'-cGMP 3-hydroxybutyrylcarnitine 3-Hydroxykynurenine 3-Indoleacetic Acid (IAA) 3-Methylhistamine 3-Methylhistidine 3-Sulfodeoxycholic acid 3-Ureidopropionic Acid/N-Carbamoyl-beta-alanine 4-Acetamidobutanoic Acid 4-Aminobutanoic Acid (GABA) 4-Guanidinobutyric Acid 4-hydroxynonenal Glutathione 4-Hydroxyphenylretinamide 4-Oxoproline 5,10-Methenyltetrahydrofolate 5,6-2H-5-methyluracil-(TH2) 5a-Allotetrahydrocortisol 5-Aminoimidazol ribonucleotide (AIR) 5-Aminopentanoate/5-Aminovaleric Acid 5'-CMP 5-Hydroxyindole-3-acetic Acid (5HIAA) 5-Methoxytryptamine/O-methylserotonin 5-Methyl-2'-deoxycytidine 5-Methylcytosine Acetylcarnitine (C2:0) Adenine ADP ADP-Glucose ADP-Ribose Alanine Ala-Tyr alfa-Methyl-L-tyrosine all-trans Retinal Allysine Anserine Arginine Arotinoid Acid Ascorbic acid Asparagine Aspartic Acid Aspartyl glutamic acid Benzylamine Beta-Alanine Beta-Carotene Biliverdin Butenylcarnitine Butyryl-CoA Carnitine CDP ethanolamine Chenodeoxycholate Cholesteryl Acetate Choline Ciglitazone cis-4-Hydroxyproline CoA-SSH Coenzyme M-SSH Creatine Creatinine CTP CysGly Cysteamine Cystine Cytidine Cytidine diphosphate (CDP) Cytidine diphosphate choline (CDPcholine) Cytosine Decadienoylcarnitine (C10:2) Deoxycarnitine/gamma-butyrobetaine Deoxycytidine Deoxythymidine 5'-diphosphate (dTDP) D-Fructose 1,6-bisphosphate Diethanolamine Dodecanoylcarnitine (C12:0) Dopamine dUMP D-Urobilinogen Epinephrine Ergothioneine Erythritol Ethanolamine Ethyl-3-Indole-Acetate Ferulic Acid FGAM FGAR GDP-Glucose GDP-Mannose Geranylgeranyl pyrophosphate GluCyS GluCyS-SSH Glutamic Acid Glutamine Glu-Thr-Val-His Glyceric acid Glycerol 1-phosphoserine Glycerylphosphorylethanolamine glycochenodeoxycholic acid 3-glucuronide Glycocholic Acid Glycosyl -Glutamic Acid Glycosyl -Glutamine GMP GSH GSSG GTP Guanidinoacetic Acid HCyS-SCy Hexanoylcarnitine (C6:0) Histamine Histidine HMG-CoA hydroxyadipic acid Indole-3-Acetamide Indoxyl 1,3-diacetate Inosine isobutyrylCarnitine Isoleucine isovaleryl carnitine Kynurenine Lactobionic Acid L-a-Lysophosphatidylserine Lanthionine L-DOPA Linoleyl carnitine Lithocholic acid glycine Lysine LysoPC(15:0) LysoPC(16:0) LysoPC(17:0) LysoPC(18:0) LysoPC(18:1) LysoPC(20:5) LysoPC(22:0) LysoPE(16:0) LysoPE(18:2) LysoPE(20:3) LysoPE(20:4) LysoPE(22:5) malonylcarnitine Melibiose MethionineS=O Methyladenine Methylmalonic acid Methyluridine Misoprostol N(4)-Acetylcytosine N',N',N'-Trimethyllysine N1-Acetylspermidine N5-Formyltetrahydrofolate (5-F-THF) N-Acetylalanine N-Acetylaspartic Acid N-acetylaspartylglutamate N-Acetylglutamine N-Acetylmethionine N-Acetylmuramic acid N-acetyl-ornithine N-Acetylserotonin N-Acetyltryptophan NAD NADH NADP NADPH N-AMIDINO-ASPARTATE (Guanidinosuccinic acid) Neopterin N-Formylglycine NG-methyl-Arginine NGNG'-dimethyl-Arginine Nicotinamide Mononucleotide Nicotinamide N-oxide nicotine nicotinuric acid/Nicotinoylglycine N-Linoleoylglycine N-Methylnicotinate N-Methyltryptamine Noladin Normetanephrine Octanoylcarnitine (C8:0) Oleoylcarnitine (C18:1) O-phosphoethanolamine Ornithine Orotidine PAF C18 Palmitoylcarnitine (C16:0) Pantothenic Acid-VB5 PC(14:1) PC(32:0) PC(34:2) PC(34:5) PC(34:6) PC(35:2) PC(36:1) PC(36:4) PC(36:6) PC(37:5) PC(37:6) PC(38:4) PC(42:8) PC(42:9) PC(O-16:0/20:5) PE(34:4) PE(36:6) PGP(38:3) Phenylacetylglycine Phenylethanolamine Phosphatidylinositol 3-phosphate Phosphocholine Phosphoenolpyruvate Phosphonoacetic Acid/Acetyl phosphate Phosphoribosylamine (PRA) Phosphoric acid Phylloquinone Phytosphingosine PIP(38:4) Proline Proline betaine Propionylcarnitine (C3:0) propionylcholine Propionyl-CoA Protoporphyrin PS(21:0/14:0) PS(34:2) PS(35:1) PS(36:4) Pterin Putrescine Pyrazole Pyridoxal Pyridoxamine (Vitamin B6) Pyridoxine Pyroglutamic Acid/5-oxoprpline Retinyl Palmitate Riboflavin (Vitamin B2) Rosmarinic Acid S-(2-succino)cysteine S-Adenosylmethionine (SAM) Sarcosine (N-methylglycine) Serine Serotonin Spermidine Spermine Sphingomyelin Sphingosine Stearoylcarnitine (C18:0) Taurallocholic acid Taurine Taurodeoxycholate Taurolithocholic Acid Tetradecenoylcarnitine (C14:1) tetrahydrobiopterin (H4B) Thiamine (Vitamin B1) Thiamine Monophosphate Thioetheramide-PC Threosone Trimethylamine Trimethylamine N-oxide Tryptamine Tryptophan Tyrosine UDP-N-Acetylgalactosamine UDP-N-Acetylglucosamine Urea Urocanic acid Valeric Acid Valerylcarnitine Xanthine xylulose-5-phosphate METABOLITES_END #END