#METABOLOMICS WORKBENCH chl2029_20210127_123932 DATATRACK_ID:2428 STUDY_ID:ST001680 ANALYSIS_ID:AN002740 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 RP separation consisted of 1 mM ammonium formate and 0.1% CH:CHROMATOGRAPHY_SUMMARY formic acid in H2O (solvent A) and 0.1% formic acid in CH3CN (solvent B). The CH:CHROMATOGRAPHY_SUMMARY gradient was as follows: 0–2 min, 1% B; 2– 20 min, to 50% B; 20–25 min, to CH:CHROMATOGRAPHY_SUMMARY 85% B; 25-30 min, to 99% B; 30.01-36 min, 1% B. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1290 Infinity II CH:COLUMN_NAME Agilent Zorbax RRHD SB-C18 (100 x 2.1mm, 1.8um) #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 C18-pos-Control-217 C18-pos-Control-217b C18-pos-Control-316 C18-pos-Control-316b C18-pos-Control-317 C18-pos-Control-317b C18-pos-Control-417 C18-pos-Control-417b C18-pos-HFD-216 C18-pos-HFD-217 C18-pos-HFD-217b C18-pos-HFD-316 C18-pos-HFD-317 C18-pos-HFD-416 C18-pos-HFD-417 C18-pos-HFD-4217 C18-pos-HFD-Drug-116 C18-pos-HFD-Drug-116b C18-pos-HFD-Drug-217 C18-pos-HFD-Drug-217b C18-pos-HFD-Drug-316 C18-pos-HFD-Drug-316b C18-pos-HFD-Drug-417 C18-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-Didecanoyl-glycerol (10:0) 42634.25094 52126.1426 72325.38235 58692.80598 64470.94087 63649.61886 29674.30048 51566.44172 39304.89166 65684.13182 64780.89329 62299.51933 51839.25215 41805.71503 71740.81481 70067.38336 39549.11686 71081.14686 48010.25397 69981.01644 53143.10381 56700.90984 43386.68478 32362.47986 1,2-Dimyristoyl-sn-glycero-3-phosphate 438068.1986 54616.68073 398779.8004 51641.0012 300243.535 47215.02843 67293.89527 546211.8618 360182.5197 55065.47963 198161.1168 58275.82416 200141.0241 84419.89011 73568.80946 114979.6206 681121.2788 36552.22114 79128.84823 458718.7479 234688.7452 53200.2368 248650.9314 1128168.992 1,2-Dioctanoyl-SN-glycerol 61305.43113 49637.23408 64875.20071 58343.54616 70255.11289 65882.61629 65991.9803 88036.46564 81694.41509 54290.74709 57270.89485 47032.42069 52126.17082 58760.19522 139523.6485 49261.37092 69967.46211 42938.01818 53377.06713 67954.36886 68143.30805 43593.84039 63517.06726 75459.41056 1,3-Diaminopropane 13882.20643 12682.84328 10851.00779 11054.11905 6049.445457 10694.3986 1725.39932 13505.54136 1140.762812 22103.14613 16579.46803 1543.650743 4425.663784 1864.371878 10-Hydroxydecanoate 105950.889 32963.58607 42671.23308 27317.72646 67814.73868 42256.36636 47930.38732 107186.0153 54456.39248 28692.26181 26026.96839 23160.71421 22889.36345 24615.54452 26820.41609 23097.25987 34433.04251 49565.4223 19243.95684 28220.6966 35668.86339 31418.73475 28050.62141 33162.09619 11-Dehydrocorticosterone 51107.73401 43458.17631 27756.79988 59418.90363 33064.68022 31113.85394 47885.38843 50447.27888 40184.66942 57765.59872 65746.48308 53900.09556 59454.40326 76761.28589 47908.28999 47238.59544 84623.41834 53937.62412 36290.18496 47970.1675 60950.36498 58231.3403 46174.34089 24427.06417 11-Dodecenoic acid 10026856.33 8982834.469 9981063.224 8550136.012 10223937.39 9893907.484 9889444.149 10693007.63 10683784.03 9089312.718 9959406.022 9877788.822 10033389.66 9624573.769 10026645.45 10782956.11 10418555.85 9376803.947 10174910.92 10541599.03 10586853.31 9638339.3 9618008.217 9727514.915 12-Heneicosenoic acid 1742470.713 1782038.28 1872962.727 1570868.591 1937050.075 1955105.044 2058485.784 1945631.989 1803702.911 1675001.394 1938381.001 1896634.575 1938141.389 1914253.038 1900554.865 1996228.93 1904707.953 1733776.507 1884550.613 2011764.744 2081202.236 1921951.643 1894336.163 1742501.485 12-Tridecenoic acid 12776695.89 11356853.23 12725581.48 11338845.74 13263526.55 11836963.76 12320591.54 13652267.56 13919950.26 11241646.99 12319504.09 11533827.31 12868575.88 11734228.04 13097011.66 13152622.04 13442741.66 11840226.91 12112297.68 13815125.24 13531425.32 11466154.61 12234331.27 13470853.81 13,16-Docosadienoic acid 756689.583 797848.3228 834001.1822 808422.3709 832572.16 875446.5929 804388.7518 816762.3486 769978.7411 758574.3337 807078.8651 811714.9319 789706.0289 801270.1364 768017.213 770277.3173 831609.7237 784296.1516 815045.3471 756998.9056 834575.4299 759446.7039 825744.2311 772482.5797 14-Tricosenoic acid 1176685.111 1134077.718 1243902.916 970769.7195 1252436.771 1319725.435 1343706.174 1212127.402 1292467.936 1005764.513 900001.5486 976278.313 922880.6906 1207549.453 940105.215 1207243.282 1083934.492 911636.3692 1303310.81 1108908.953 1173757.966 1013211.144 1220901.308 1307766.012 1-Hexadecyl-2-methylglycero-3 PC 362092.8054 384958.7853 72966.12634 169940.8024 68330.20773 77257.72738 55589.20855 51122.93268 165786.3587 284200.8467 65328.05202 114930.1217 84071.10922 387920.584 581314.9713 98870.6646 646321.3255 730146.5648 162856.2777 149240.004 306386.5909 343251.1221 685974.5387 734291.646 2,3-Diaminopropionic acid 21593.90632 19471.5264 11604.96305 13976.23775 11306.43453 13404.56282 28801.70816 26231.80227 11908.08779 14501.26964 14761.74966 9782.312454 10691.28124 14607.63448 13025.25524 23645.53072 18156.47321 18281.34568 20788.338 12675.69633 16667.99417 15768.06572 14806.83397 25-Hydroxycholesterol 159048.5212 93422.98074 141139.2439 117019.5065 184258.5138 102407.6315 170965.8801 183421.3108 167030.0069 126906.8946 163907.728 101889.9303 141409.3827 439804.7446 131864.2419 252274.5158 108086.4353 124939.8785 137494.091 104818.486 143328.7879 91043.47965 107799.5036 104526.5879 2-Hydroxymyristic acid 547834.1266 517727.7742 594320.6099 527345.6342 574738.6511 580243.4756 561062.2321 538736.0081 546101.6806 521846.3649 513898.6754 570778.8136 533121.3091 445205.3939 547348.2861 542186.5598 552661.4545 604498.3821 562513.1939 554306.6021 598257.3165 561857.4575 599294.9406 506577.7713 2-Hydroxypyridine 947612.4567 1091052.773 502588.864 452056.3817 715838.9117 939610.7479 1358201.831 1049287.337 1318755.661 1882021.5 1338908.274 2783179.917 1131517.958 1536393.451 1135249.348 1721708.292 1364323.759 1859393.002 1066792.437 836752.2774 1174732.753 1405192.967 913670.2961 818994.1841 2-linoleoyl glycerol 66345.62689 48811.45093 141418.8025 57626.39779 53292.8446 73621.95163 53846.17804 127984.6238 186835.9713 129238.278 73175.4029 82427.24294 90446.88227 141240.5662 81360.37119 143599.2254 258143.9973 110263.9837 146802.9231 122278.6084 102465.2779 106542.6463 159087.6954 151424.5423 2'-O-Methylinosine 25271.52993 19697.45111 26410.58669 20068.84691 21973.92743 23078.61286 27295.91852 27475.52078 24253.87768 28172.48469 21597.99838 35253.82785 23752.57214 31299.62754 24787.73465 30161.97822 27852.07039 25660.15191 22616.04205 28391.53023 29094.64683 28112.16738 26322.75385 24629.02815 3-Deoxyvitamin D3 1199075.324 202688.4615 438571.7314 229011.2772 2093364.356 331856.5579 494629.9329 2119781.755 1733755.402 2085643.805 1576378.484 275813.5549 1024406.604 5426262.381 812532.8839 3924599.452 1210039.532 282280.8615 464141.017 2008198.165 872381.0591 251855.3356 678696.1696 2547985.933 3-oxo-dodecanoyl-CoA 7538.72182 6052.957819 2788.349029 6603.015184 3466.224202 5057.620638 4098.541082 3286.30176 5385.09026 5898.289557 5355.469078 6420.603307 7439.957432 18677.09819 7678.543234 11211.20842 3532.229363 3401.128693 6041.629016 3868.629553 4938.581585 5760.071057 6727.011869 7745.726172 3-oxotetradecanoyl-CoA 52124.54512 79658.78843 32312.87336 48895.22458 80781.78155 122670.6627 20165.72386 15478.58589 21865.5929 22050.66365 14054.39318 9983.999186 40865.541 47561.87922 27514.13723 18890.5516 2880.150682 5343.527746 26282.97377 20334.5704 20641.58609 26953.57832 13006.98545 11150.73408 4-Hydroxybenzoic Acid 3031.266091 2412.574633 994.6181362 2520.170652 2846.343447 1963.260245 3392.548745 4090.699712 4052.810432 7501.663244 3781.710799 8622.821518 5893.176608 5509.286967 8629.158968 8757.419983 6379.576873 4979.392802 5834.174151 7374.292177 7616.128556 7594.41112 7003.930794 4-hydroxynonenal 350997.8886 340667.3262 406102.977 370807.6711 424145.2946 358034.5026 436976.8138 445220.7124 489038.8845 426840.3861 453828.5618 351381.4355 431041.9811 397027.8944 525002.0797 450973.7625 509054.7467 440510.2754 485324.9991 448987.4611 509571.8401 483933.4277 493327.1566 466025.5709 4-Oxatetradecanoic acid 558936.0854 514136.9464 445931.274 472258.0792 498640.4187 395145.3619 461507.1902 540961.2078 488156.7027 420288.1112 542370.5302 536443.4394 530337.5243 531182.9101 575329.8752 588809.501 461573.9051 464110.0076 375205.4795 578579.3915 532986.1421 513699.2604 540683.868 580134.5154 4-Pyridoxic Acid 16377.65097 18245.94681 7750.123831 9036.930768 11554.14848 12164.72796 20240.2341 16646.87481 15327.64964 18607.2621 15618.32016 33974.84347 10090.61344 20975.45315 24290.76677 19510.79885 34024.24716 39961.26046 18271.1751 14219.64714 23731.69142 29793.99718 22821.68547 19146.02674 5,6-Dihydrouracil 1034083.049 1279409.9 1330649.828 1772948.754 195475.6344 466812.7482 286653.2638 305895.3858 598751.1853 814573.0853 569982.7273 692127.962 547018.6279 545737.2727 584667.6697 750637.894 590939.8749 648518.386 332676.4946 286692.1897 731803.6584 680452.3029 495870.7245 421445.5376 5,6-dihydrouridine 153960.9646 160609.2904 22926.22024 35414.99133 83372.35093 81780.09477 254970.9105 225558.4652 173620.8625 160322.2077 114308.8358 117824.0976 115631.8993 89175.35737 188483.3788 236019.4291 177488.9811 203433.658 230375.8788 159715.8793 203864.5002 178905.4203 438193.9625 355843.4918 5-Methylthioadenosine 133411.7138 167128.3277 233576.3689 334485.0594 132823.0167 163674.025 167401.0062 139132.381 217868.5077 346180.4205 413472.8981 335762.9625 385932.6312 472300.169 269257.6886 287061.0817 394515.1282 537568.4472 371956.4197 332404.1893 242340.8027 328610.7371 161713.4165 159847.6734 6-Hydroxynicotinate 19660.99203 19066.4826 29411.10394 30021.99686 12406.93268 23032.08761 15773.06787 12989.58546 22701.71969 13547.55594 16584.95029 82006.18278 42676.25075 39986.02409 35428.84476 44266.49852 65637.55232 77516.04521 23230.26229 16467.46398 36633.82345 38728.8798 17019.26756 23808.29201 6-Keto-prostaglandin F1a 157692.6496 177729.9683 359243.698 571928.3299 27293.33954 32067.10874 76577.54363 68439.32974 169655.9763 178696.7969 20304.12702 34034.09568 28645.64242 23360.34296 29692.96737 24259.56792 35604.31464 41267.14895 37331.83054 27299.10005 18461.86865 48759.9998 28690.04074 24015.71895 7-Dehydrocholesterol 806780.1879 901473.8566 872576.6781 565176.4142 785265.2214 996414.9777 872611.4637 1010717.932 1031355.046 690023.8578 1230182.892 812851.0665 847438.8242 894985.0073 868982.3705 838592.281 949787.2556 646462.3247 1026216.243 784348.9321 1012288.138 869231.0691 909398.4441 656119.5556 8-iso Prostaglandin F2Î 58503.27372 72978.79245 67386.96408 78433.38576 71519.87608 75749.20622 80382.44606 78627.91777 68935.27512 56411.48555 54025.1055 118774.0351 63448.19848 71740.09006 60863.58318 59172.32867 70864.19305 70373.69504 64917.17905 74900.91929 74448.60007 61006.24243 60610.84457 67059.39152 8-Isoprostane 61973.67073 72701.69786 81768.64387 82625.66131 62782.25828 53141.90758 69942.51159 70811.0077 57726.36714 61825.83291 57532.64846 40836.6168 62352.72408 265063.2508 62433.60329 60457.1581 138098.2092 238986.2743 36484.85877 70835.46099 64453.41089 64004.18496 23793.81654 53218.90667 acetylCoA 78845.91264 75303.10483 67867.81859 13031.74853 69106.14506 112714.6178 113496.9831 83495.04917 95302.13788 68012.46504 103043.5006 172305.2765 115071.12 160306.1241 85027.26045 123918.984 128259.2448 58764.64465 91968.62644 110149.895 94259.56409 85613.54478 95084.98763 73347.33421 Acetyl-farnesyl-cysteine 149708.603 105201.7937 124357.672 159523.0355 105241.5882 112958.0856 119516.6169 156583.5698 89089.36697 118431.077 147870.2211 80551.91988 161628.8991 150790.9002 181916.5463 146310.7327 107867.6114 117573.617 163763.4281 61241.52945 156017.849 108642.9291 99445.11545 111101.7673 Acetylputrescine 4031.982832 9925.683525 5677.517573 5808.544045 5660.441382 7117.935053 8963.008374 9880.39377 6573.810604 9493.935493 7630.823242 5750.298634 10402.19468 5257.902041 22247.47088 9223.941683 6130.503135 4704.17398 6815.147732 6013.861135 10660.54277 9977.636275 6152.754778 4133.25311 Adrenic acid (22:4 n-6) 1282307.875 1248251.933 1356985.302 1307934.47 1378700.848 1314293.627 1372563.784 1341976.535 1346763.299 1248233.115 1355949.899 1338194.505 1275092.729 1318552.643 1319733.974 1310308.47 1377651.646 1263629.553 1342272.765 1375178.099 1364321.783 1270740.747 1301669.179 1244945.588 Adrenosterone 1302187.27 830639.149 1612970.061 1209191.162 977626.361 720402.0681 631068.2815 821843.1772 707763.2269 593197.4041 687134.8361 777859.1426 680593.281 866764.5582 608675.8386 600916.2453 908879.2845 636817.5661 876786.0997 1291584.926 944583.7591 759042.5622 1466489.237 1950251.927 Adrenoyl ethanolamide/Anandamide (22:4,n-6) 147244.4398 190845.5587 179866.9519 117734.9717 241232.8798 160759.9329 246738.1172 255589.5795 144668.0135 177969.5738 181261.1412 207615.5372 229321.3315 200487.3524 222365.4386 196449.7745 149013.8121 173694.889 183808.9187 246705.999 188263.7346 182815.9046 258340.0509 80646.47748 Aesculetin 3230.080269 2384.515721 659.9048658 242.7315483 4607.806088 2236.451419 1634.14773 4508.702456 4609.700926 1402.16081 3490.222683 3561.831846 3623.449352 4244.46642 3725.964185 2240.510274 3774.781351 2301.291099 3907.757545 3670.898883 2347.642243 1769.278041 1117.165381 2380.309762 AGC (N-Acetyl-S-geranyl-L-cysteine) 102660.0327 70766.17671 49426.40327 55383.24147 45637.09462 69167.18829 56918.05763 46809.23691 47984.70916 60843.91391 59688.7822 51377.32307 59157.36011 43801.5203 50003.25236 53240.19109 56163.89793 60498.94471 63804.00323 45642.25815 49237.82635 61493.78503 65468.2628 179236.0761 AGGC (N-Acetyl-S-geranylgeranyl-L-cysteine ) 50778.62165 101541.8202 100482.3334 80755.09721 83321.7805 81553.69888 87008.9301 120953.3614 61738.77628 72948.03526 72354.64558 76913.46036 101918.8319 72479.28082 88378.1577 88759.00603 53931.87604 95404.61374 88746.30179 74685.9863 126649.6368 77053.90566 70593.14895 73536.14619 Anandamide (20:2, n-6) 1103285.614 222056.4513 394291.1128 258233.5333 1764049.456 384997.4032 335391.7799 1674752.576 1418907.714 1604799.549 1319611.122 254158.633 857679.8893 4216715.07 718398.4445 3167646.009 1034585.638 336107.8801 354488.7669 1459638.161 651646.4968 241789.8129 508847.5089 1968740.097 Anandamide (20:3,n-6) 598585.4031 515575.3818 530490.3691 582151.508 608906.1736 542870.1553 562866.4397 592633.8257 577716.0392 628351.1098 645695.7619 596462.2697 609790.742 646729.2186 608139.2882 604870.6416 600677.414 560908.7333 576550.5472 554981.2406 499487.1873 583477.3143 640037.97 625678.513 Anthranilic Acid 424271.4465 485457.6893 289566.2463 339933.0399 388824.0031 441218.1471 497796.1039 436104.4315 359464.6802 482256.4626 629175.7448 413571.8185 476727.9489 550619.1128 699844.5313 571388.0301 413555.3174 489888.1621 426159.5217 399841.2667 552335.5772 630184.7613 405838.6459 361648.9827 Arachidonamide 163768.7327 68426.07968 84789.40801 125813.0684 102478.2664 126427.737 121678.172 105594.4492 119727.8147 105180.5889 84249.6115 143641.321 124502.1163 154148.2484 126069.0797 102779.0285 107236.0268 132783.0502 150623.8838 163438.9096 126235.8046 104358.0006 101557.1975 138640.5668 Arachidonoylglycine 114673.5682 136314.0916 217801.9649 42523.07613 167400.775 209599.9951 219360.7136 168729.3562 157070.6566 74748.14274 219637.3057 127696.6667 183716.4052 204117.1976 151194.6191 175151.658 143787.5666 73931.78985 181382.7502 149437.3642 219216.2736 168091.6758 148297.8121 116995.1364 Ascorbyl Palminate 195644.213 108631.4219 342648.7559 115848.7978 666102.6364 158661.3448 159512.6026 402056.9557 223790.8288 108248.7342 114318.3054 112813 123107.368 66180.41242 122040.8756 140178.509 180416.5994 101052.0186 107835.3794 270545.9339 246493.1473 113986.9114 218039.9188 641088.4234 C2 Ceramide 23660.43109 25019.32747 23540.7589 36133.15996 34233.10094 37481.48499 23479.42349 23343.7381 23605.49653 39819.82911 19619.02864 27323.63674 31266.94471 20460.99596 39760.06504 18766.10006 21359.00541 28366.95145 24182.58613 35393.96463 29010.34544 33296.99374 32716.7269 32060.68125 C2 Dihydroceramide 499865.8279 457285.9126 548797.1138 455801.7312 449284.5253 561069.4169 559425.793 525176.0035 558800.3924 445485.1437 578390.3432 492498.0796 536016.6256 513212.3071 512604.9574 530837.086 439741.1911 510921.174 544623.0027 563381.3726 582920.6948 508184.387 499230.0349 516353.9923 C8 Ceramide 677102.152 528486.253 581390.0536 389278.357 692978.122 682369.1314 765167.1149 674112.4472 605031.1761 496201.068 673924.53 596398.731 758567.3058 714226.1003 646400.8576 530772.6978 478305.3183 486697.0947 616055.4908 564793.6241 683086.5806 608424.351 494401.8487 608704.8728 C8 Ceramine 6429887.171 6599894.915 7371808.835 5706238.917 7437766.905 7981739.463 7619519.414 8222177.74 7836026.694 5773266.721 7657523.936 6783706.839 7625902.271 8102582.621 6714482.072 7704562.815 7507290.439 6415494.144 7798771.07 7969563.566 7759208.68 7703995.05 7293140.577 7677313.455 C8 Dihydroceramide 457600.7036 588178.2718 477616.9184 440728.3517 565087.5554 613045.163 491050.8492 495667.9633 432642.8069 477848.544 407504.0315 483469.7665 445172.4303 490257.721 457888.9455 440678.631 484705.8355 457993.0302 461833.0322 505157.8119 504528.6447 513051.0132 463007.6403 462281.9411 Capric Acid/Decanoic Acid 937364.3379 1037790.08 974190.1238 872559.0192 839521.7825 1031028.034 1074869.385 993788.2765 963513.7625 927419.6927 1022191.422 986239.7632 962005.3122 1015041.606 1037662.08 1006264.966 1021711.833 1050701.675 991228.6181 1072203.852 1022899.296 960911.1956 1019969.819 977723.7694 Carvedilol 206462.4533 119889.0875 166822.9649 141712.0316 296732.4939 162473.7882 120861.0167 128807.2319 142247.8719 87645.28156 91335.74983 91888.15492 123987.4062 127951.4815 108236.6575 99538.23922 98664.42978 85188.14278 148337.7576 166001.8384 150805.1192 124260.3489 165332.495 268441.1095 Cholic Acid 889233.9104 489729.8751 51084.39943 45006.80382 134994.3377 96540.47185 414059.5942 788996.453 418550.3121 232927.1383 23887.00024 37434.74999 24958.57537 33654.11474 44753.83365 19484.14685 473892.9428 178124.2213 40672.43524 61976.77645 78165.55311 62333.0694 324605.156 571289.005 Cinchonic Acid 37098.61301 62507.04736 53838.02149 32959.01982 39160.8296 58754.04649 58396.92415 58118.66091 56059.64108 64176.49048 101706.9003 111513.1127 63905.16381 85718.68677 94097.41947 104016.7422 48102.3381 72866.64177 67400.12394 52284.00775 61336.3711 72662.01474 64299.66646 64039.31581 CMP-N-acetylneuraminic acid 86179.13203 116984.4936 42767.62792 68014.07025 85235.58005 115092.6199 80172.61478 64271.02253 108260.1123 92924.1616 101687.9961 92580.34618 170261.3642 184840.948 178871.5558 153912.8249 32819.38798 50806.74465 72787.09456 56051.3791 96159.71367 126249.8487 59650.96517 46746.58652 Cortexolone 102952.0742 103438.2348 168028.7077 206284.6035 59405.73412 48406.99719 77542.84414 76553.37737 79725.1616 118143.9519 28754.68458 53233.58869 44796.15276 66585.53306 32804.82095 41848.06423 85354.66633 71609.2438 50131.70646 53543.3743 74279.22366 39020.3208 62134.30665 62639.57344 Corticosterone 127026.9131 148918.9021 193301.0125 154912.0727 137217.2558 177714.8968 149116.3818 173764.8861 89639.94368 145762.4724 114612.6886 106564.923 92860.36141 89932.03247 94590.48991 156473.6795 108467.717 121105.847 97133.8335 153766.239 134154.2928 94658.79989 120548.9935 123737.4761 Cortisone 207194.4874 183213.0962 201681.5564 255873.8248 156019.2419 164166.625 124545.2811 137634.7758 116041.2512 88228.75863 115959.3491 193789.9007 101623.7648 125614.1263 135967.617 95063.2379 101598.1579 92552.30437 121863.0551 132686.8881 84276.90465 77930.94894 182736.9878 196546.7562 CySH 3297800.191 4486081.351 2126148.019 2719308.664 3953593.23 5321183.43 3719536.982 2728085.082 2348823.125 3104244.181 2579532.821 5708098.19 2446261.885 4628925.39 4269120.585 2840742.599 1798816.579 2746492.569 3807337.19 2898010.65 3414863.771 4232952.684 2863082.61 2011962.452 CySSH 30744.73694 34319.86391 31324.18898 42353.16398 45121.079 50563.87847 30877.2331 36228.45309 24609.8877 47825.0668 9788.242237 30286.72738 12538.4714 17381.37378 15153.85402 13052.71237 28621.82691 35675.03423 34267.6184 32463.79294 35900.91264 39263.5586 26866.65823 27124.4594 CySSSH 6311.716928 4651.93492 7852.701363 9710.580073 5383.581472 6146.373763 8781.014301 7088.581543 9075.207624 14476.17078 14160.17427 18580.6261 9551.013088 12944.23152 8788.28937 7963.710126 7451.455376 9803.54212 7193.510003 7477.072309 6205.110446 9310.623714 Dehydroepiandrosterone 9772210.576 9856399.503 9398061.307 9859220.741 9531988.371 9896256.443 10284427.04 10514141.75 10729856.14 10094645.16 10030784.09 10167858.06 10148505.33 9870334.559 10528322.23 10318236.1 10719454.55 10318448.73 10086246.14 9925726.989 10405610.66 10104148.9 9524901.825 9478675.217 Deoxycholic acid 1831106.471 402879.7448 2386834.033 488961.7641 2032619.249 590808.2053 926716.5506 3289510.2 1288676.948 345963.0495 928919.0679 555513.3331 1210786.984 579530.9714 1983712.347 885036.3192 1725757.116 326317.659 808279.404 2456468.005 1070578.523 337711.9752 1368282.394 3572026.853 Deoxycorticosterone Acetate 58771.31141 103565.1705 155389.4433 76974.80848 130676.5728 76870.48688 79774.59984 68304.34515 77501.47342 84047.18008 77772.09719 61691.92098 131918.9555 64413.03337 55359.51147 69779.47007 123772.9772 69089.80704 111547.3534 61098.75836 64091.80863 70043.66394 88105.62759 132597.4053 Deoxyuridine 16457.34048 23616.59094 21162.74471 21001.63767 6467.751433 9286.240076 26659.17986 15449.02529 65272.01579 45390.57878 4581.266788 11104.80814 4064.455772 5035.95528 5017.810502 6912.890704 26810.91514 23878.45441 3969.654383 4386.555891 22767.47242 31530.99894 9946.398264 8831.854804 Dihydrocortisone 104998.1637 92897.42572 106913.12 82485.39588 132151.8956 127219.8944 137970.1727 138310.7482 131852.1478 90710.81063 82683.97915 67674.62666 82834.02366 72351.50017 102055.1353 73478.38925 60710.26758 53759.04615 101842.2113 94145.72078 70962.12393 78888.36098 101638.6358 86358.39865 Dihydroorotic Acid 9380.649842 11783.65459 21182.67231 14174.20973 11862.65762 9378.564592 9324.144973 13731.89536 19810.38964 13349.61596 302896.2541 132111.886 186748.0014 110369.1239 300037.7727 264734.061 19941.87092 26391.13499 32243.68556 30599.5585 15870.6358 13851.14981 76107.9619 60147.09008 Docebenone 143585.6155 198316.7202 152875.0014 166793.3508 231488.0811 224766.2515 211471.7802 304144.0677 240274.7194 194952.7385 255338.8447 205116.5555 220038.0732 188302.4553 224852.6212 128236.4416 118617.0359 213930.9891 189779.4862 136349.6616 192258.8221 136412.9081 113408.1671 244986.9584 Docosatrienoic acid (22:3 n-3) 114552.2641 60132.93433 124469.5942 125431.1794 112828.554 137037.4883 114810.3543 127030.6942 113372.2451 129718.6952 68091.10601 70031.17799 115952.8762 63843.80687 83127.34347 60466.25425 115111.2114 118616.0573 132180.1411 103545.4282 120821.9227 142158.0249 68344.38262 109884.12 Erucic Acid 2833645.071 2788559.781 2862585.94 2814493.818 2859317.939 2908491.926 2800371.011 2824754.047 2765486.188 2790511.391 2894845.159 2882705.871 2794642.646 2946893.214 2833101.679 2591140.879 3072701.87 3054126.581 2790545.933 2959644.98 3090042.886 2553828.446 2822388.051 2877948.606 Estrone 927567.796 168680.5542 768855.888 133514.4534 1279525.807 384736.9693 64339.82792 467239.4014 206917.9498 37006.44494 119138.8327 64444.36093 206897.5106 175721.0663 72465.61023 118907.9081 175351.9659 23620.25766 376969.9226 1009636.059 344147.7412 23446.67362 1254895.655 2523812.028 folate-(Glu)1 83637.14568 90707.12502 68330.14539 79670.75289 69820.35192 79789.72689 61733.72647 56794.52047 59291.23134 28294.99842 35451.7976 60210.97821 39987.5827 41232.10151 35521.17166 38979.38331 57361.44812 56147.41199 62971.3244 58713.37034 57736.92227 63662.29377 133438.1863 98831.26883 folate-(Glu)2 21140.74197 35026.37234 58301.92099 73639.58927 27179.63051 28963.94103 29780.24858 22541.94349 20858.68163 21513.14474 23957.98095 35449.84554 32870.00039 39962.04941 14376.29261 25905.10428 10514.52039 16012.69403 16940.11953 20373.31125 23415.65876 19258.17359 26975.03843 17130.91897 gamma-Linolenic Acid 344500.0291 324275.4563 353883.8144 320124.8272 318849.8986 245931.133 318016.6646 313406.0034 357325.6063 268580.1025 341914.3148 388770.7959 346238.9213 321505.7963 311605.2012 315387.8707 327032.1015 400516.6751 310252.229 336285.9897 323294.8796 377122.3965 353552.5583 299970.8205 Glucosaminic Acid 54305.74494 53032.44582 54143.792 49007.10719 31726.5297 33575.69324 48612.61062 51307.93546 34309.96845 29515.04037 20112.6213 19894.53292 25543.05744 16996.77984 27364.53122 33818.98857 32460.09204 21516.47076 52565.43107 52305.959 48316.82229 47736.66372 34727.0953 32869.87888 glycochenodeoxycholate 59715.25112 48014.92727 52596.75737 59471.65245 47773.59772 62449.87972 70166.07385 59078.95578 44650.25288 51301.42689 138162.2888 43219.37649 61856.82055 52453.3515 170727.1999 42312.88673 44912.74492 40859.67602 37869.20027 43575.33972 35493.97289 40911.99526 47138.3106 37035.50642 Gossypol 4614.167983 7947.194446 7480.753194 4496.772583 9399.874519 6263.692444 5986.436523 12042.71096 7908.685912 9625.042551 16534.46511 7333.644993 13537.73778 21765.53075 7145.704755 10247.29039 13448.05817 6727.235732 9992.789514 9227.779709 3593.309007 11079.96567 6304.287826 14391.01483 Guanine 80299.11763 128864.8535 75099.67286 98128.15851 77942.47742 123469.1975 118136.7714 116011.6642 135451.4331 119538.0259 138112.7524 102467.0783 131385.9059 134229.2097 115951.159 132326.518 93729.46908 90935.8637 99714.0189 131869.2478 141653.8492 138589.317 102937.4819 104909.1503 Guanosine 176119.367 223110.9856 327104.1286 368367.3028 200295.6843 224616.9368 275352.368 213076.7384 231311.6198 258006.1407 319088.1106 170906.354 310066.8712 301633.8937 296237.4108 227746.2809 169991.0004 216762.7961 321288.6986 275896.1494 222729.6768 235639.4086 189345.4553 148439.2037 H2S 15496424.68 8387942.713 13672025.28 9466815.952 16582772.16 9499378.375 8423852.239 16015260.38 8716823.501 4376408.052 7582242.044 7325124.422 5300688.155 6615454.199 4986148.881 4149773.229 11876293.82 4364788.768 6734733.792 10230587.02 10991924.92 6150327.604 9253779.531 13641422.31 H2S2 1603176.917 905826.2924 1944191.804 1019704.168 1672726.405 1058107.159 1333781.476 2742771.116 1036891.369 586760.3725 1502973.678 1357763.669 690069.5556 920214.9677 766736.4051 620519.826 2332695.077 950840.6751 828564.4487 1134450.131 1814753.013 1128003.922 1136112.046 1669012.064 H2S3 176582.9071 104903.5471 353708.6161 137791.1011 402419.9418 237017.3756 182357.8076 445691.1889 142777.9776 80899.93464 191357.3415 199526.7891 112888.3669 234512.4911 111000.7804 107554.6624 335368.6691 115043.4278 112190.8231 145024.1129 318246.1358 190020.6801 135895.4871 216862.0496 HCySH 195154.453 197374.1903 166499.8459 157454.2479 126989.7288 131797.2295 102888.2537 161667.7706 77930.67245 133544.0911 126132.8939 176587.683 127712.2248 118381.7916 99706.67221 150018.925 132789.8245 121220.3487 126819.7147 141389.0776 194137.0401 138323.3048 119453.7521 124336.3475 Heneicosanoic acid 104252.2471 105660.5069 106880.2001 113290.1538 109518.1305 109820.9636 113346.4027 84496.38624 110452.0079 107637.6047 98434.50857 111396.3057 104234.9895 104439.1407 105789.6809 85717.4687 105753.3977 88612.54499 99914.69251 103118.5693 82934.27342 97349.6277 92255.07023 91701.65169 Heptadecanoic Acid 67554.74414 73524.60229 104242.8092 50705.94171 38694.9025 54687.33564 81656.73469 75859.91358 62843.19492 44216.22299 46667.63133 53645.55117 55743.33303 71751.88544 63530.22178 85517.00298 61689.9004 69467.23121 70063.20523 93576.66538 70176.25987 78113.05257 83304.12429 67530.76265 heptanoic acid 525588.5403 618444.4072 620888.1743 666059.1421 478647.284 552633.4195 532625.4069 506766.4819 473330.852 528246.6461 496479.058 451590.7548 417372.5594 494465.7594 450139.557 485125.0964 451090.4212 509675.003 466843.3551 461051.7899 502216.7164 463855.6406 483989.0411 493243.2191 Hippuric Acid 27005.05969 32401.11698 19720.90748 24209.59925 29757.65132 34359.45842 39318.97312 36700.39898 35433.10729 42739.25406 31551.737 43718.08742 32290.70736 37621.16479 38680.45585 40086.67343 19022.20152 48422.85526 28953.81894 33031.02012 32831.50054 32541.82646 25575.23296 22617.10795 Histidinol 10638.27094 11341.09942 50873.30415 29995.63176 7359.01329 9181.559996 15090.00876 13299.95286 19811.91346 17662.88122 2468.482861 6987.502387 3278.589664 299.8235313 3499.473338 1814.438295 30820.19156 40100.05077 11447.4656 15858.92393 7805.418347 8426.776324 23598.59409 22990.90016 Hydrocortisone Acetate 98033.94165 107262.2849 201512.044 230118.6611 50832.53184 56860.90147 73558.36668 38971.31954 48048.35783 74444.59883 43242.8486 66018.68359 43897.63896 87944.88001 52756.72134 72484.69043 94751.51939 89225.88364 109594.4635 82945.6516 56272.38822 59938.94164 111911.7946 98664.17369 Kynurenic Acid 11800863.85 10855847.73 7397791.048 7569347.508 14840591.95 12987803.81 10067953.08 12284114.17 10775436.73 10879028.02 9373293.581 15718597.48 10005591.23 11725386.1 11003184.47 13085114.61 11540605.81 10197829.97 11063645.48 12975488.82 12557184.52 11037152.8 11110001.12 13413774.82 Lauric Acid 638455.5155 609964.8938 639919.2309 503051.1899 521140.1812 638362.3379 606147.3671 650278.275 733698.9501 579792.1149 583972.9901 553850.526 658933.6732 561648.5182 687730.4017 631762.5032 700702.5734 571120.4141 630934.4909 733610.7072 739840.5036 628107.0581 718040.2628 610322.3448 Leukotriene C4 75741.76264 75775.66316 88592.9288 99442.40266 74946.51141 89888.50314 81847.93903 80766.42569 49718.49808 66191.21474 41715.94515 36735.52153 48405.72153 58722.96878 36629.74785 42487.18484 366799.7376 448311.8269 46421.00026 55643.754 709361.4208 841658.6862 89070.28215 81740.88698 Leukotriene D4 712842.7301 752602.3717 415673.4377 465700.5584 536306.7955 400901.3231 284210.6298 307263.9221 279844.8586 290983.8236 122190.2676 97811.69508 168113.8595 212986.0398 117485.1674 160654.7908 519597.904 657685.022 266222.4105 230071.4874 192379.8732 221444.3421 417313.6559 457556.5521 Lignoceric Acid 123322.7128 131209.4258 165629.7746 104188.1584 146914.7972 143266.3228 137250.671 93714.62272 94233.37696 60320.06122 122002.0652 114471.8593 105896.7554 119192.2601 115059.3775 99245.65808 88834.94316 87380.62077 131565.9687 110472.6127 109772.606 71823.14417 129889.733 139373.2708 Linoleamide 1346460.848 1152473.088 1199096.625 1191063.534 1396592.278 1191850.283 1258186.777 1290194.919 1248957.827 998661.8141 1157932.495 1132088.145 1418802.594 1312696.603 1073386.854 1427460.256 1342871.081 1075875.87 1324535.299 1198927.89 1417938.117 1286795.34 1273742.476 1460957.757 Lipoamide 36824.90001 25433.64884 28689.75778 28309.36915 15857.43815 10925.58899 27742.035 40016.92241 23298.48453 13735.77875 31919.59064 49625.73797 31610.85648 30084.43471 4704.467976 30180.63117 35486.15674 18701.14205 20597.2576 32586.59949 24098.55069 17849.55622 39795.9267 58440.40872 Lithocholic Acid 76255.37931 61502.93068 79435.63961 90477.16903 59884.86853 90404.66918 95364.8562 67608.40233 71605.64498 103916.9888 95399.55512 76448.2551 66570.68104 81819.61165 75258.81107 68450.1367 80656.6065 88802.8476 93982.13965 93495.57442 92379.3047 76615.8378 78688.6435 81281.619 Lyso-PAF C16 391529.3293 282999.1326 281209.9073 304836.0531 365515.5452 255740.5039 237688.4224 417795.1395 256572.4394 198403.4814 275554.1384 209254.9342 288351.3946 261902.7558 246358.8561 230444.6311 367932.382 219731.6711 313243.8706 503097.7372 338853.4864 229092.6239 333133.0153 508932.5931 LysoPC(14:0) 187822.9183 166711.3875 243189.5043 302628.0857 225157.0681 180915.1901 177035.0339 264678.6997 209910.7209 169872.6033 140839.9088 134026.0874 119986.1275 160126.3256 142524.3288 107091.1492 188809.9929 146150.8059 180765.737 214770.4534 229743.855 193950.1734 196166.2674 274207.9113 LysoPC(16:1) 1013375.7 693175.712 844305.3657 998813.3913 1045145.019 687890.0859 755851.4205 1305789.247 947190.3135 705992.1803 708009.5664 684357.0197 552126.3155 906824.2414 607512.6443 420927.2076 1287105.349 630396.4694 917024.7284 1552956 1331422.958 880938.1839 931190.3592 1585934.905 LysoPC(18:2) 30184745.88 16614169.81 18570818.35 19674265.03 34943071.1 18365058.52 21582309.92 48462760.56 20409394.37 10292645.47 17691239.29 10388421.4 10739540.22 15203439.21 11755705.09 8273550.34 26350359.4 8544226.541 18187435.68 37029808.43 24398052.91 12658029.97 30462089.73 60395500.14 LysoPC(18:3) 691057.4922 439178.6138 613643.4976 627542.7197 747178.1235 456326.8245 521205.5462 1070505.082 605103.8671 402096.1829 355838.961 327632.4083 254451.0869 370583.7559 404505.861 222240.3288 800295.5446 327809.4649 512486.6468 962375.6241 867392.9842 522936.7558 692552.9584 1183948.687 LysoPC(20:3) 13028923.94 5414993.223 4432221.336 3636180.376 13471859.17 5567021.698 7307449.447 20503691.11 5306045.906 1907243.793 11450885.47 5431724.833 6962446.954 9544048.158 5816093.364 4215824.163 14635487.26 2754423.54 8394198.745 20564479.48 9927203.677 3681792.711 12005609.03 25932633.64 LysoPE(18:0) 345093.5278 198853.708 235142.3151 232028.3244 370821.3854 211481.8817 239614.9362 535520.6751 261788.5973 161038.7314 225061.2752 158062.7877 195375.5725 243482.8617 161276.7087 147482.0431 359320.8032 143847.9079 242102.0821 497337.6658 295231.999 188703.7201 313259.6006 578010.5802 LysoPE(18:1) 859954.3793 436771.5087 359457.836 342306.8542 966690.8663 497682.3525 541874.3836 1298851.476 464690.4106 243210.8374 827029.0101 562095.1557 608072.3113 998429.3292 483596.7699 464030.7348 1019835.266 284372.8991 798454.9052 1669763.634 990783.0871 480974.1196 832250.2497 1672805.418 Melatonin 271084.5419 151300.9626 209527.4274 135149.9115 74054.35437 52182.1849 39852.31377 41697.8164 94690.50131 63708.76516 39758.51949 21450.13582 39502.7946 27347.47784 36628.46644 39190.21894 38545.11813 37778.14724 36968.54848 42361.98109 29854.97447 28876.14367 107382.0065 146552.6992 Methoprene acid 622872.1377 572072.0106 554540.8789 444932.5795 579117.6649 589134.9339 584468.7844 603076.764 723834.4849 393376.2773 582302.4123 561904.2744 570264.4646 521667.8497 669718.4516 668039.5775 460889.9085 544566.1585 527005.6118 667037.6946 778781.6555 603412.9606 553632.9264 615954.9217 Methyluric acid 1496.315524 2115.107173 2457.944407 3031.383053 2158.834486 468.6184084 1130.585653 836.5559531 1315.201934 3247.688627 2241.541374 1040.256836 3012.470812 2213.936653 4729.05642 3386.865637 1182.162742 858.138733 1227.58631 1705.226341 1873.574539 2796.848519 2419.946459 774.192747 Myristelaidic acid 8595623.025 7576148.133 8563332.951 7557327.215 9465567.338 7856010.771 8084690.524 9425545.284 9817327.12 7291491.1 8112631.738 7636851.333 8722538.594 7884961.107 8862959.484 9616757.809 8653226.227 7754075.094 7938013.394 9306379.847 9466476.634 7719482.682 8112582.391 9261572.663 Myristic Acid 265334.4101 284539.3686 279443.8124 236290.8528 346257.2668 239012.9165 235638.2566 291159.9803 261245.5096 169223.3871 242430.933 173465.7821 261480.2094 290202.7033 293338.8677 276190.2633 300465.7232 260472.4575 239429.9357 333124.4324 318531.2096 224849.0965 262081.8503 280716.101 N1,N8-Diacetylspermine 14236.4675 14845.34071 18911.45534 26641.85563 6181.971246 12345.42095 22123.95612 21551.46644 28164.80532 19639.47659 46031.71255 26828.48045 58013.24498 38836.89032 6181.303894 41427.43314 25038.29912 37786.29449 30947.97466 23744.12235 23938.08642 26788.09543 7546.752059 6660.501283 N1-Acetylspermine 17982.00248 19627.98935 18619.65552 24382.43759 6735.814917 5474.154834 19186.78304 25240.17055 32351.57844 23737.47982 13304.86473 10016.43945 4706.906835 12155.84614 11915.70299 10910.76863 19557.96772 16727.22297 7321.918656 12546.31302 16279.54631 14540.58314 15216.38813 13496.95008 N-acetylcysteine 197675.911 276175.1567 150359.448 182265.6238 148604.5529 189712.3086 202728.8211 142434.3515 176625.7473 232028.4987 138115.6873 197534.8237 134856.7923 144882.4371 266773.9223 110969.0203 109303.7121 172720.4208 200442.2399 144056.1055 199949.3571 263694.7047 80876.03888 52772.32777 Nervonic Acid 2941520 3231681.584 3019333.12 2892181.042 3068836.783 3321204.506 3219822.435 3097357.681 3195238.646 2741928.181 3092981.022 3076375.6 3187899.021 3376941.628 2943510.816 3227099.454 3181667.429 3087595.496 3219997.989 3218192.751 3240863.995 3249021.921 3138440.975 3152577.224 N-Formylkynurenine 52537913.27 50919266.96 67993338.98 43804689.72 9001369.019 5133625.729 9969257.884 17412590.74 26609267.11 11518562.75 7129216.494 7390047.771 3255924.115 5320696.41 4778230.752 5400623.298 11500423.97 4600104.739 5386504.991 8457713.315 6475297.285 3636845.249 36021875.88 54180747.04 Nicotinamide 10120631 11799296.74 11621871.85 14450039.9 13221486.27 15834872.63 15422813.87 14861458.8 17117858.48 21277485.02 17944359.65 23920367.08 18607444.12 21154480.2 24238848.94 18734858.9 26575528.71 29655840.41 19582388.58 18194521 23465484.81 24861081.39 13911800.5 12752733.32 N-Octanoyl-N-methylglucamine 102177.4119 109544.9435 267411.5215 370522.6955 162154.723 167988.8694 193176.6338 163093.354 204258.2129 101078.609 68792.63401 102717.2662 104886.3285 102659.9203 97661.5255 117110.3772 123702.2795 93986.76109 88804.62662 181142.0834 177542.8395 89881.72949 96963.89833 N-Oleoyl-D-sphingosine 470922.8289 503806.3734 461963.2539 409252.4633 470421.4184 503837.7446 611583.5605 472652.0512 472985.2616 515565.5645 427674.4205 456121.2193 402640.6844 484239.9745 491172.3623 506015.0584 482962.0384 458340.1474 506635.0695 485206.7602 534567.4407 474733.2889 508641.9537 514361.9631 Nonanoic Acid 274401.8946 213276.7146 128390.9731 111850.8698 167998.1597 61479.2226 84772.47529 182930.0969 126204.8014 97887.63713 53652.85582 47576.2666 47463.99704 100961.9136 180825.2623 91350.21043 128384.4701 143747.0149 52585.15524 56259.37319 70998.5595 62752.1731 156176.0253 202096.4977 Nonanoylcarnitine 29759.53002 18052.40047 47611.15929 32689.05103 45423.85941 25524.82584 19725.79613 23192.54098 58659.30791 58749.05297 60911.64817 26217.60766 59928.86792 45214.02587 65740.80331 51565.77365 43540.0225 59976.29715 40925.48127 42003.09855 47198.52093 56998.39938 17543.6576 16260.52536 Nordihydroguaiaretic acid 68238.13696 77180.93623 80457.80883 55193.34877 88568.19987 112080.4951 79789.40502 74364.00288 88947.72234 87870.40297 41159.0688 87280.69683 78618.32886 75022.59622 89370.27743 83645.17176 77857.38154 85563.16784 85353.95415 96488.53001 62065.15914 84703.4243 96402.66391 56018.85618 Octenoylcarnitin (C8:1) 298961.151 176661.141 298234.1612 173870.8836 283247.5016 202866.1099 171422.3409 200674.8502 226402.7892 146845.2432 168998.2588 230191.6972 221063.2853 176928.1797 198393.1733 243999.9163 173135.7652 175659.4295 164060.8921 234007.5632 191677.5905 188775.2903 183723.7561 356535.3969 Oleamide/9,10-Octadecenoamide 960296.1723 900197.8149 964082.3263 1012196.359 891892.242 928682.0521 933339.1106 884306.7305 898996.8529 898756.5965 896645.2802 999729.8883 902208.0048 947154.477 941768.6879 956735.4994 1036159.194 983781.6569 880486.5424 886612.2434 1066235.799 930402.3001 883247.5045 790810.8085 Oleoyl ethanolamide 37515.43193 44995.44749 37655.34698 75648.99873 44494.74131 57312.14845 40646.05345 31929.29814 29685.6776 53620.2052 34826.01592 38905.09765 22242.78286 32014.319 36730.91542 30303.40981 38529.77815 35602.0674 43306.27065 157639.3091 41287.66746 155820.4891 36900.83299 36792.61579 Oleyl Anilide 413585.2996 526182.1898 443396.6159 346295.1444 577520.5439 457830.2911 418794.3532 425227.5144 548813.227 357211.1465 327531.7249 461262.4796 463040.3363 449954.8291 459618.1503 443993.2149 376997.3222 350443.9049 469483.413 375846.2174 441418.3166 450785.1065 419568.0816 376163.2957 O-Phosphoserine 245618.9744 378692.5157 719242.3593 722301.5069 385970.3051 399695.3861 440018.8151 343562.7192 665915.4061 557073.1279 467308.8547 808128.6813 633047.1594 816337.0815 1209867.406 1024677.578 602210.1204 683031.2524 604693.8402 751529.124 454898.8486 459974.9171 677418.103 624223.0455 PAF C18:1 102841.246 62564.53724 60835.94933 91942.21573 120551.951 97956.47214 65833.36603 107586.7807 76422.70195 65530.94509 132281.3862 78103.91 101322.7703 106964.1352 77400.61393 77290.08433 204552.2153 71586.25707 120734.4332 246815.4592 174115.0347 64685.52817 132645.6846 288626.8385 Palmitelaidic Acid 2514252.603 2520023.401 2671801.713 2536231.832 2627051.622 2671562.956 2711257.221 2651694.345 2629524.294 2391021.874 2557444.34 2564986.239 2694494.96 2560816.651 2684096.876 2623329.139 2611283.831 2582657.697 2550366.586 2745682.949 2857541.634 2626587.791 2652534.174 2506529.394 Palmitoleic Acid 233546.0193 197291.767 270087.0502 204684.9129 244803.2507 259044.4754 247425.8187 275072.679 263830.807 202547.689 271793.7016 214940.8838 257061.2327 238278.9959 249490.4533 255485.5706 234898.9685 219119.314 245510.308 219945.7409 253205.3868 252072.0585 225658.9302 235772.9166 Palmitoyl ethanolamide 34228.74901 23698.42268 40910.69667 38280.66458 67409.43062 26906.38278 27427.63893 65559.2098 33968.86727 39894.64452 31243.42097 14051.68681 30400.93141 20288.7458 25186.0773 20558.90786 28158.97129 44267.03833 28679.15859 31788.08869 30364.7945 33954.04828 32911.97017 64758.4273 pantetheine 110533.3227 114829.9269 192325.7762 174299.0646 172943.0105 187079.5853 87828.30677 90082.14581 81361.65046 94929.73902 92669.80838 63708.30263 139527.0809 145565.3648 83167.25458 76605.10855 60576.35224 36380.20628 133905.6142 134334.9663 83212.29472 87856.28458 129353.4749 123377.6793 PC(28:0) 25480.6179 16447.87816 22502.81348 28208.60382 29873.29172 21268.05191 24931.92625 29562.71824 20948.47218 24072.91348 20705.9293 21895.32286 23530.13818 25557.76154 20757.41696 21783.35104 36581.61798 33257.14996 23324.39039 32155.50045 24770.11193 22842.46946 26173.3367 28046.48562 PE(16:0) 218478.0133 139942.9023 190830.3653 107472.9947 286063.4311 145571.3352 166765.1838 215400.1637 341341.8785 242753.4394 250233.0448 161225.785 166121.5218 461610.7713 164074.8354 312866.9821 200623.4089 91018.63043 144438.4142 243123.6155 208513.1329 128254.5955 155440.7747 198476.5355 Phosphocreatine 20919.7553 14200.07934 23944.32638 29167.20449 12298.3388 15642.2297 24725.01937 26326.07332 43530.01548 34299.2057 40872.88958 45999.71519 30020.07144 28210.02151 59402.80809 59617.44784 43328.50277 51654.36873 38370.02412 40384.58063 33516.29534 45237.80985 56629.44475 82889.10803 Phosphorylcholine oleoyloxyethyl ester 252790.9567 21633.33604 180414.6222 40323.0736 805224.8233 55814.81422 28372.77507 468159.3886 283211.1941 39351.87618 129307.6443 28686.87354 118875.3784 240245.4221 241996.8316 50325.1574 156279.4116 18533.9495 107178.062 884265.1651 285241.3463 22979.57447 384931.6304 2748108.786 Piceatannol 58202.40684 50953.46747 26170.2849 17191.47746 106336.0654 100417.0518 74890.19051 71012.68944 75851.37122 58432.43411 87712.27982 63145.7119 84686.97747 75351.78416 74200.64303 75435.19507 52537.60884 46621.4977 67238.84516 68225.19199 49451.80105 53535.34494 40475.94348 44000.58585 Procysteine 702150.6041 668315.7191 803560.109 769567.2058 743674.6918 752644.4909 200634.07 194979.0265 588263.9648 594975.955 1162965.283 1121888.477 835600.9774 896527.3299 863760.7282 863201.3984 1093183.977 1058262.826 748382.0819 769147.1047 969187.0625 941717.2524 781784.5576 783025.1212 Prostaglandin E2 214246.2033 194793.0513 211072.0412 196588.7417 258596.8764 223985.8959 236178.9737 176135.2114 216376.5636 220655.4568 216847.9673 243271.4742 202712.9127 242922.3196 223631.5641 227966.3536 204764.1445 185197.3241 205015.2352 236933.4164 169271.7493 190380.3635 162071.629 176648.9656 Quinaldic Acid 158030.2765 191438.5985 65266.56797 80064.30071 348303.6481 445490.0122 188592.2612 165397.5684 328882.2926 373898.2364 379817.9884 618844.3717 390442.0124 593658.4473 241344.256 706977.0887 170470.5639 246979.4618 437472.7708 339620.8785 385201.5647 448469.4802 248757.983 244197.5276 Quinic Acid 17973.56489 24011.26686 8674.95688 16807.3357 11134.78719 17775.93579 22606.92321 26156.56052 34120.19439 15076.41657 14234.33392 16445.4944 17424.7679 22922.22127 24149.62763 20223.6559 25772.05593 17878.64312 36327.43406 19078.27058 26059.88686 22319.34234 33102.18544 18295.74242 Retinol (Vitamin A) 407327.2981 468583.2552 482776.2948 387897.2918 520391.9742 452985.8965 420830.4174 461407.6157 423006.8487 360279.561 539392.1746 506776.1704 502841.8572 510393.5107 524330.496 493621.0523 511075.2763 479048.8208 437593.4882 499517.6636 495843.8324 418254.2555 447688.342 429352.3096 Ricinoleic acid 101344.1024 120182.2298 126939.0006 119540.871 119410.1839 115833.2397 110887.8091 112942.1338 109558.3857 93282.67331 101722.1214 119343.1263 117172.4636 96945.11269 121789.8486 109998.2653 119664.8046 127804.3342 105479.4038 121642.9841 107267.6143 109511.7422 99374.85022 106917.2661 S2O32- 138793.7264 157788.8561 197193.0782 213689.5349 254042.1699 273147.4019 147316.9109 143817.278 76900.94687 94905.74005 138694.2011 196468.1997 110518.4972 224265.7695 116239.3542 106284.7883 142117.134 149788.0721 180136.4191 176523.298 224449.1787 220183.3416 423491.5881 406839.2346 S-Farnesyl-L-cysteine 226784.633 208761.5572 207761.0616 215586.52 382807.1368 412300.5662 340223.5363 419855.5766 318818.5217 288377.2016 104461.4018 144645.5775 117439.8713 96401.17899 209193.7935 108371.2786 109087.9664 96602.44692 200115.4015 238264.5875 178559.2798 154500.2799 204857.3466 241083.3627 S-Hexylglutathione 487350.1222 518565.0019 1114032.115 1372674.129 344199.9267 352576.3443 327568.8668 267540.6991 332917.1173 311583.6211 298730.8551 516845.1161 269443.4419 320201.4753 204407.0411 282162.5798 363569.6123 423575.4565 316102.4007 368828.7144 263805.4115 288260.5818 419489.8447 381871.2077 Sphinganine/Dihydrosphingosine 16235.89972 12312.80668 20492.66633 16161.45255 10696.63441 16781.12736 13607.99069 15069.17173 13555.79709 13587.60447 19912.04181 12089.39086 15384.40348 14246.18614 13030.32522 12733.21221 14565.97134 16947.30952 11156.52705 12232.90111 11765.54888 10398.1587 10934.12871 13024.97561 Sphingosylphosphoryl choline 12751.76268 16259.80947 13273.08278 12962.18351 14045.08709 13079.31999 12510.01268 17109.90292 13847.91784 16776.32499 15666.58388 15861.0825 17197.15159 19733.17373 13569.3443 18690.96151 17697.37458 11451.91105 14764.70938 14362.75221 12905.27546 14035.77976 12833.1162 13406.25103 Succinylcarnitine 61908.25189 64631.56509 41993.56459 52986.27116 72809.03255 68418.57297 131635.2437 134002.8469 254764.574 389643.4567 485184.3346 150193.7302 164074.48 315588.0963 489806.7209 110156.7217 63705.6788 86269.82412 501985.6422 498782.806 94546.0132 102556.6871 275189.5588 242817.7713 Sulfolithocholic acid 74395.05211 102117.9408 172484.0117 141425.7725 147973.2337 139039.591 51305.40469 62736.627 63286.70518 69637.96878 42926.94881 56391.63078 57610.93349 91144.77957 82600.89678 50645.89352 84558.69221 41235.03986 63203.64497 72393.61922 80901.01825 56498.5958 63083.16362 100704.7076 Taurochenodesoxycholic acid 5914535.51 6291733.8 2159877.71 3056711.621 1637979.831 1718384.188 1882662.396 1886977.068 4160396.976 5350856.759 862045.8105 2134674.616 1210380.205 5494529.48 6789797.994 1673810.169 7755074.693 8107963.224 1967526.354 1936745.777 3606895.093 3911037.332 8136732.732 8508221.792 Taurocholic Acid 85049515.03 97056055 34512456.32 41286559.9 26447664.59 30449209.13 15195515.33 13767843.89 39360328.4 53396823.08 7307505.932 16255779.25 16549204.41 46760330.86 105227398.6 16934146.71 51337148.93 59747619.34 21758481.36 20049693.4 36294121.36 41226464.63 93903085.58 85287273.83 Tetradecadienoylcarnitine (C14:2) 57853.47518 57639.1672 25767.35615 18305.13667 62623.93673 48650.76013 63096.02413 72375.60194 68833.9456 70296.35181 61101.37408 68924.35578 59969.97044 62984.49346 78643.39691 68464.65501 71643.49514 65119.08564 63342.83664 60930.28392 66685.46685 58175.70468 68640.00255 57585.9977 TG(60:8) 15080.61748 981.1452746 14895.80668 30856.28947 5995.888608 7392.214861 30735.29423 16563.98242 864.2479987 5675.529304 805.9987843 3951.107888 5906.903873 10713.27078 3202.526314 10275.34878 206.6296087 6287.198403 29190.42524 18707.30907 4204.560001 12549.14155 42218.37286 thiopyruvate 136286.5747 220492.7009 170118.6951 153784.3146 89224.64103 103101.8533 89713.14367 69072.99716 112331.5167 126968.1882 66460.23977 116369.1917 63678.20867 56080.21488 30640.75195 68132.16907 58818.98238 69127.29602 85789.01676 68140.80774 88354.54362 95820.264 42429.54702 28847.10283 Thymidine 28108.10555 18880.26861 10605.29939 10447.99381 37844.58374 31302.16495 31267.3622 29711.99098 34124.58106 30520.79596 62862.20994 149372.0025 70866.29707 77782.62013 55296.71874 71296.98053 57223.96987 52640.88401 45337.18821 42143.03052 62668.00841 56195.04369 43666.66583 32068.71596 Tridecanoic acid 331080.4146 217427.0872 311912.982 166340.167 174339.7653 166112.9983 185586.1051 233270.1245 276175.817 181467.8065 233633.4692 233186.5982 233642.5026 282191.1259 208416.9582 257656.2886 254231.2871 213885.5375 245833.6613 252004.2068 229518.3617 206794.2205 193173.9063 209987.351 Tryptophanamide 528822.7571 665640.4897 315860.7831 382582.874 333667.9839 414898.3864 618284.9868 381758.2106 602756.0855 521549.9355 635924.2578 1054363.766 555779.5048 799132.4067 687481.4499 974091.9077 594448.8541 965995.7478 489471.7666 402003.4952 722532.5328 916089.1534 667100.4819 491342.0181 Undecylenic acid 7221853.003 6513842.439 8647604.492 8018324.25 9171681.872 8755032.675 9548619.372 10269965.17 9110050.928 7946972.392 9959193.658 10027023.75 9834560.851 8080900.28 7316857.076 10309777.16 8767913.355 8005722.48 8865029.151 9634389.595 9399837.513 8505211.467 6661868.508 7100010.045 Uridine 22016.12839 33014.02809 47694.1332 54670.27817 19067.03512 25773.86461 46079.84042 32202.70434 43831.75146 67477.01745 48199.78667 71139.32574 27487.9942 39910.99336 66550.17767 44169.31822 60897.19935 95974.60657 46821.05342 34712.73493 44737.68969 67097.59222 55698.92876 45529.50832 Vanillylmandelic Acid 28471.73606 37050.89582 5511.964576 9518.850055 12566.91805 13052.84564 40724.30288 31463.95203 44376.6361 43209.55336 15109.62721 13939.48764 11825.51056 11255.25605 19184.71133 27255.04951 53965.68595 55695.07301 17819.42086 14360.51316 41924.10218 38459.29275 30737.33866 31455.4725 Xanthurenic Acid 1088303.822 743326.6825 756794.1252 635531.7816 1769041.596 1201872.088 729142.5791 1095508.678 1162039.632 914533.953 1279630.026 2159333.826 1383583.234 1775713.292 1258833.415 1490735.082 1552520.351 989417.3132 1104001.01 1592095.191 996897.2773 710407.8036 1211322.611 1807237.245 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name 1,2-Didecanoyl-glycerol (10:0) 1,2-Dimyristoyl-sn-glycero-3-phosphate 1,2-Dioctanoyl-SN-glycerol 1,3-Diaminopropane 10-Hydroxydecanoate 11-Dehydrocorticosterone 11-Dodecenoic acid 12-Heneicosenoic acid 12-Tridecenoic acid 13,16-Docosadienoic acid 14-Tricosenoic acid 1-Hexadecyl-2-methylglycero-3 PC 2,3-Diaminopropionic acid 25-Hydroxycholesterol 2-Hydroxymyristic acid 2-Hydroxypyridine 2-linoleoyl glycerol 2'-O-Methylinosine 3-Deoxyvitamin D3 3-oxo-dodecanoyl-CoA 3-oxotetradecanoyl-CoA 4-Hydroxybenzoic Acid 4-hydroxynonenal 4-Oxatetradecanoic acid 4-Pyridoxic Acid 5,6-Dihydrouracil 5,6-dihydrouridine 5-Methylthioadenosine 6-Hydroxynicotinate 6-Keto-prostaglandin F1a 7-Dehydrocholesterol 8-iso Prostaglandin F2Î 8-Isoprostane acetylCoA Acetyl-farnesyl-cysteine Acetylputrescine Adrenic acid (22:4 n-6) Adrenosterone Adrenoyl ethanolamide/Anandamide (22:4,n-6) Aesculetin AGC (N-Acetyl-S-geranyl-L-cysteine) AGGC (N-Acetyl-S-geranylgeranyl-L-cysteine ) Anandamide (20:2, n-6) Anandamide (20:3,n-6) Anthranilic Acid Arachidonamide Arachidonoylglycine Ascorbyl Palminate C2 Ceramide C2 Dihydroceramide C8 Ceramide C8 Ceramine C8 Dihydroceramide Capric Acid/Decanoic Acid Carvedilol Cholic Acid Cinchonic Acid CMP-N-acetylneuraminic acid Cortexolone Corticosterone Cortisone CySH CySSH CySSSH Dehydroepiandrosterone Deoxycholic acid Deoxycorticosterone Acetate Deoxyuridine Dihydrocortisone Dihydroorotic Acid Docebenone Docosatrienoic acid (22:3 n-3) Erucic Acid Estrone folate-(Glu)1 folate-(Glu)2 gamma-Linolenic Acid Glucosaminic Acid glycochenodeoxycholate Gossypol Guanine Guanosine H2S H2S2 H2S3 HCySH Heneicosanoic acid Heptadecanoic Acid heptanoic acid Hippuric Acid Histidinol Hydrocortisone Acetate Kynurenic Acid Lauric Acid Leukotriene C4 Leukotriene D4 Lignoceric Acid Linoleamide Lipoamide Lithocholic Acid Lyso-PAF C16 LysoPC(14:0) LysoPC(16:1) LysoPC(18:2) LysoPC(18:3) LysoPC(20:3) LysoPE(18:0) LysoPE(18:1) Melatonin Methoprene acid Methyluric acid Myristelaidic acid Myristic Acid N1,N8-Diacetylspermine N1-Acetylspermine N-acetylcysteine Nervonic Acid N-Formylkynurenine Nicotinamide N-Octanoyl-N-methylglucamine N-Oleoyl-D-sphingosine Nonanoic Acid Nonanoylcarnitine Nordihydroguaiaretic acid Octenoylcarnitin (C8:1) Oleamide/9,10-Octadecenoamide Oleoyl ethanolamide Oleyl Anilide O-Phosphoserine PAF C18:1 Palmitelaidic Acid Palmitoleic Acid Palmitoyl ethanolamide pantetheine PC(28:0) PE(16:0) Phosphocreatine Phosphorylcholine oleoyloxyethyl ester Piceatannol Procysteine Prostaglandin E2 Quinaldic Acid Quinic Acid Retinol (Vitamin A) Ricinoleic acid S2O32- S-Farnesyl-L-cysteine S-Hexylglutathione Sphinganine/Dihydrosphingosine Sphingosylphosphoryl choline Succinylcarnitine Sulfolithocholic acid Taurochenodesoxycholic acid Taurocholic Acid Tetradecadienoylcarnitine (C14:2) TG(60:8) thiopyruvate Thymidine Tridecanoic acid Tryptophanamide Undecylenic acid Uridine Vanillylmandelic Acid Xanthurenic Acid METABOLITES_END #END