#METABOLOMICS WORKBENCH chl2029_20210127_123932 DATATRACK_ID:2428 STUDY_ID:ST001680 ANALYSIS_ID:AN002741 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 NEGATIVE MS:MS_COMMENTS Agilent MassHunter Workstation #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS abundance MS_METABOLITE_DATA_START Samples C18-neg-Control-217 C18-neg-Control-217b C18-neg-Control-316 C18-neg-Control-316b C18-neg-Control-317 C18-neg-Control-317b C18-neg-Control-417 C18-neg-Control-417b C18-neg-HFD-216 C18-neg-HFD-217 C18-neg-HFD-217b C18-neg-HFD-316 C18-neg-HFD-317 C18-neg-HFD-416 C18-neg-HFD-417 C18-neg-HFD-4217 C18-neg-HFD-Drug-116 C18-neg-HFD-Drug-116b C18-neg-HFD-Drug-217 C18-neg-HFD-Drug-217b C18-neg-HFD-Drug-316 C18-neg-HFD-Drug-316b C18-neg-HFD-Drug-417 C18-neg-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 12-Hydroxydodecanoic Acid 17155.62742 19708.34812 15641.9737 22977.76348 15700.38101 24255.99233 20461.91543 31437.25295 13419.58225 25394.04239 20951.16793 13577.79743 22404.81043 19238.95592 27547.11278 28816.4213 15367.90036 26977.87193 17994.44881 26656.59251 15923.31259 25683.05446 21582.91831 24100.10224 3-hydroxyisovaleric acid 27420.80503 30970.01354 20736.84371 56512.09976 11309.57047 21496.79615 15538.65034 15276.85999 17328.22651 13929.29847 13242.01396 13254.63037 16836.33748 12859.09765 12929.82611 6892.508172 9261.063085 19097.69419 19412.21913 26221.3089 15580.75784 19223.92797 34248.53681 46430.21704 4-Hydroxybenzaldehyde 65145.89562 80820.71342 63406.61097 82964.47456 65393.47856 86942.18162 75926.21502 85593.09621 98134.41777 72306.61164 64363.7058 68587.5324 74273.93956 67310.18058 75880.02871 86340.7029 59866.34194 81841.77579 83076.78263 91977.55776 87178.38239 77478.89273 69308.68766 73873.38258 4-Hydroxyphenyllactic Acid 2883.263408 3626.549487 5770.492066 8426.208296 5406.197883 6473.355198 7009.23085 7931.773504 7311.690144 5075.160016 17054.24905 20292.29853 13899.23758 14331.65979 18168.9059 13250.7809 8322.108957 11109.0868 9282.979434 8981.654881 9691.511023 10430.19906 2597.713189 3834.968794 4-Ketoretinoic Acid 90499.2066 84129.04979 57174.38174 82925.44831 62010.13404 49644.23992 48222.60498 62880.65123 79177.52267 77350.83281 81644.02575 99181.96669 86956.28739 108163.0954 82815.81065 87937.49028 40515.99866 77341.51361 107203.3799 51277.20191 50907.26694 43672.28281 59154.64633 49379.46594 7-methylguanine 21144.0523 14356.40966 14009.71992 11426.61816 27437.16793 22043.26049 30432.02316 20881.77092 29459.27638 25619.80965 30198.96922 46298.97394 35662.59555 43874.8443 37813.02853 40286.43063 20146.05097 15917.35725 29979.94871 25081.64577 24137.64445 19507.21641 29580.55399 21400.71012 Acetoacetic acid 23887.91786 22412.77047 37623.87432 40135.64882 26650.8016 27020.89759 28935.63202 28557.7966 28602.23656 27290.06574 69550.72735 54255.61991 64552.04801 53291.6665 70177.12741 60823.87191 47040.20906 40717.48816 54022.84432 45103.76445 41171.64778 32322.51312 49306.91792 47370.48739 Arachidic Acid 53193.0478 66768.63684 60392.38859 71635.27834 67463.39268 62864.53746 65246.16218 57452.39345 41693.36556 68127.94931 67397.38584 42469.51739 82047.28315 51166.68675 58822.41964 61399.16754 47935.78548 67376.07043 53932.41154 61916.3102 48298.01081 55633.44169 51984.06658 85943.91083 Arachidonic acid (20:4 n-6) 18915.77129 63903.35064 8024.750142 34938.04859 10295.03924 30850.15285 21598.69628 91912.25678 17303.27269 75424.10276 10773.1459 62857.67417 11838.97007 18796.59265 21757.49569 19937.49991 20378.57656 114082.479 12410.53709 42645.49679 24463.39345 102864.686 22290.1294 89280.26287 Azelaic Acid 221714.8965 285199.9561 218816.2482 273591.1205 244408.1303 291981.4616 280689.6091 325680.0485 239457.081 307922.9443 245933.0917 244400.748 285767.7163 265528.4295 535233.9083 297690.9423 218661.0924 294518.0519 265073.0239 307700.1326 260940.3788 288879.7082 265907.6015 292579.9177 Behenic acid 33882.4508 30537.53807 25016.62651 26683.32031 33394.9439 41422.61732 37274.79643 39784.76787 24176.03298 25258.26909 25921.23781 35702.15934 27411.74431 30737.3272 41314.46016 41173.89233 24506.62596 26404.71599 23675.74076 28388.46349 22910.47915 28180.23983 36796.73898 29670.81958 bilirubin 26951.05472 45533.99962 31625.35841 91801.56499 27528.45205 57048.70425 9475.538521 14105.44582 10851.30399 16318.39165 11371.28875 9172.847054 26804.39941 23059.14435 21414.61629 20380.66126 11461.54437 22534.43224 19778.95147 38632.22846 14031.4042 31224.3066 62967.87516 96427.00676 C10 Ceramide 13769.02142 12812.90806 21198.67751 15879.60674 11849.55045 11549.62499 11299.98738 3828.826066 13605.93097 5887.562592 10389.27366 6990.755411 15250.14299 5826.419772 14177.3367 15524.08107 12667.60911 15376.98878 11475.55649 14404.61547 9680.830054 9569.6938 6774.895569 9838.503814 C12 Ceramide 50695.81414 62181.7028 50867.23853 42725.93923 32818.01545 44677.72008 49832.63635 43820.86999 51598.21638 47237.48939 44398.88671 45270.92808 43370.40759 36689.335 54624.73373 47492.45243 33570.35875 46609.24965 43095.64203 43378.25793 51468.77044 48042.80195 35981.97449 45166.77638 Caffeic Acid 16622.47557 19061.10693 22071.25081 33030.09122 22070.03112 24174.48191 14888.96359 25926.81795 29382.52953 24555.63939 31406.67059 27995.89105 35476.23984 33260.49018 31477.17938 27086.7147 25937.72881 31243.71301 13230.79887 28001.25661 23797.58854 25668.8037 30128.89181 23051.85279 Carnosic acid 1471.70166 4084.760317 493.6075481 927.4135963 554.6511181 991.572214 736.8166821 3200.29445 11134.38195 20032.10078 3024.538797 12858.63373 7764.789086 2075.970993 3678.226488 7497.513307 7606.45921 12944.117 907.7382653 3051.433885 8201.687839 17140.99449 5619.135557 9948.11748 Cholesterol sulfate 94164.81657 221226.8307 349834.251 141368.5692 122597.0827 323701.7293 69118.53995 223992.154 186328.4196 244715.3408 70795.21893 1693390.411 131151.3985 147040.4624 92738.72704 231554.7028 192641.0696 228396.8599 92918.09859 248126.0818 87741.68627 328135.7324 120430.2282 252695.4358 Cortisol 5327.015848 9101.700466 3247.694425 7253.241461 9222.474988 13897.56759 11512.33606 14975.36323 13713.96779 21467.93288 27444.75508 22492.42025 25321.48761 32010.54362 33557.30706 26235.97045 7290.766734 12482.49743 13228.38244 17190.85338 9062.928685 12212.53874 6024.968781 8470.605472 cortisol 21-sulfate 642275.7047 952763.0658 199242.3974 351257.152 43319.44636 66528.64213 212652.3853 302382.3961 70211.72026 112880.135 27589.07448 55307.55729 16170.46427 35041.94717 42476.52954 50947.84485 59895.38872 112814.2691 54720.46851 78607.69473 59620.7556 81522.42726 210482.6387 297065.4749 Dehydroisoandrosterone 3-sulfate 5016.080576 7261.585202 2831.725903 7259.582469 6037.996634 10012.7269 7556.998091 9150.08705 4884.676914 9594.920623 6998.02132 5292.183569 5842.105726 4672.130091 7328.132045 10044.70246 5189.363305 4967.040117 6222.606115 8365.906724 4536.123986 7503.994125 6571.454383 9573.884859 Dioctyl Phthalate 655.4656603 2733.313361 471.3622935 1566.896081 431.398377 2374.667621 987.8696176 253.9268248 1398.946968 1635.13952 4630.445971 1995.487218 3485.946983 1126.199024 2041.087208 1633.42042 4565.466728 1916.910668 4550.902112 5288.346561 12586.24097 2906.272989 9626.945307 Docosahexaenoic Acid (22:6 n-3) 80842.4911 260766.0948 40935.10994 193350.1641 21355.86126 79255.53203 91976.83169 376132.2741 69523.25842 341810.4474 22001.30684 92273.3452 17172.62643 20734.46555 29545.70021 36309.24451 26419.5253 168487.9064 20377.86319 64226.57861 31622.00926 138403.6419 29293.20747 124512.2884 Docosapentaenoic acid 16998.80328 29460.87242 13593.47256 29713.33067 13196.69919 19984.7417 16771.75149 32757.1631 15244.1662 30313.69306 12826.7042 22555.57638 15609.24448 11561.06283 14669.08101 12417.14837 16023.1915 25604.30158 14032.74421 19279.26962 13003.8111 24489.90934 16504.89386 24171.35353 Eicosadienoic acid (20:2 n-6) 319.4690067 1966.294073 983.9932554 1425.322951 725.2130748 1170.285871 239.5428858 2794.917746 241.140177 2396.189389 905.7879446 3116.187151 668.4363075 299.2422121 1139.910453 1542.777191 804.4368669 3649.251785 1063.18898 702.4175718 3389.542907 1419.739658 4641.47771 Eicosapentaenoic acid (20:5 n-3) 20532.21565 34036.76551 12023.03707 27274.94216 9041.283597 26138.5908 18522.99096 66215.03712 16858.622 81796.17046 6650.499659 9427.905272 10869.11797 8628.060621 13569.15952 11321.37559 10240.58193 29256.89952 10508.79516 17604.58021 13811.24338 37113.80211 12884.33054 17461.21234 Eicosatrienoic acid (20:3 n-3) 4982.380032 3134.583504 4264.688066 6084.299337 3129.750907 6941.116291 1766.963744 4705.22451 4417.227243 3551.804866 3218.157158 2748.701408 5271.596947 2376.000785 4187.671982 3297.286423 5110.48537 5804.224991 5732.230958 2579.249603 5319.988533 5100.164034 5188.217211 4864.715772 Eicosenoic acid 2449.942891 3333.303956 2735.394851 2410.899596 1546.795477 987.5064786 1127.934588 3125.275544 2773.496923 4420.481244 2533.819249 4064.304605 3400.597596 2412.579486 2862.709813 1746.46855 1900.260474 2954.956378 1981.137125 2413.765745 3825.414259 3171.993246 1607.284542 3542.436643 Elaidic Acid 34583.80741 77480.05613 32512.0968 52480.87368 33377.33837 50152.35371 36505.94913 82541.44409 29280.86624 89547.3953 33633.2526 148689.6391 40487.21304 75459.90192 61301.52318 46242.89375 47033.08804 157490.7644 39919.27651 96124.20378 47157.90958 138250.2949 66093.20817 143129.9357 Ergocalciferol 12436.58864 10111.02777 19633.3789 14385.08755 23823.63024 15191.16945 21030.14438 26955.62216 15076.43302 18527.04916 15385.1272 12520.03738 14706.06431 12462.11173 17595.27327 19544.2503 20089.05857 19181.8583 19230.13627 19591.13811 16081.77372 19540.91653 22049.00539 18555.89355 Folic acid 33918.36213 29342.45871 68752.06236 54348.47745 30892.63058 29151.82168 24700.53601 20710.57508 25894.51282 27317.76706 18502.02962 9511.855189 38832.20498 27202.09489 19804.6043 20195.93701 14660.33712 18686.49548 22083.05713 22127.97951 16067.10761 16875.16169 29900.75138 29517.6933 Glutaric Acid 13282.20791 17908.98609 27015.47504 69232.60247 12265.19538 15478.22172 14675.41179 25742.93146 13178.10131 31623.31209 17936.71849 11982.58947 8638.003536 13530.35863 17911.87004 16828.28595 22675.46278 64304.65269 15341.30447 20002.71399 17529.5165 23671.82682 15020.97833 19702.30289 Linoleic acid 17616.98598 52153.42983 10775.90311 45075.34849 10241.66581 29614.52948 21283.62412 78519.76586 28927.31307 119437.6608 9149.263669 42745.13002 10351.86011 13794.95509 24213.14975 14356.8875 16829.53846 82018.27131 10696.62202 33629.17102 20712.9533 76827.50576 17897.65553 65482.83364 Linolelaidic acid 42235.06813 69933.79765 38076.16527 45746.55272 14747.23415 48298.31201 26164.38536 98939.40447 55332.34702 140406.2418 8760.31753 48617.71759 30233.94921 28329.19354 30611.35551 27746.1056 18595.22509 96345.07806 14432.58905 53577.68217 27101.54711 80485.93875 41086.53327 87070.80695 LysoPC(18:4) 16042.04251 19802.34966 10157.29945 13796.32448 11151.39696 12633.29258 11314.31752 14266.35727 18180.84346 20202.75364 876.5622702 2164.864397 1052.97942 8741.747617 6167.944869 1859.517474 11868.88839 7950.602134 3643.373732 1330.91634 8812.385765 10106.67646 5603.222381 7169.263321 N-Acetylleucine 12586.10226 11903.7023 14245.87151 20150.89252 13293.3718 11013.96041 26131.97478 24773.85303 27947.24409 29808.87651 36287.9554 39130.33127 29126.91374 24119.73595 34590.66395 29401.24827 38825.98822 46669.8636 18607.65238 19327.55321 27640.45356 30448.89225 7738.609673 9238.051619 Nonadecanoic acid 57333.41311 65751.88102 61063.99514 62008.77157 52054.03603 50898.39407 45874.83747 73128.28386 40840.95742 60439.23176 58376.88624 49654.61131 52648.67083 46680.88681 68665.49658 64590.03562 43481.25062 84956.58542 39400.70434 61203.75017 35153.5341 63002.24692 53984.75308 68619.21156 Palmitic Acid 113770.1587 175087.1216 160662.7122 150544.0927 125286.7025 160003.8335 123149.6662 200141.6249 130564.9088 207971.2502 128835.1074 308745.6176 132398.2229 117846.1431 204060.3389 157519.6969 164331.6074 211820.8307 116364.277 165582.038 121418.8559 204548.0558 177369.3391 217107.5787 Pentadecanoic acid 68968.18013 74289.09327 80312.41582 89500.89542 90104.27908 95531.70621 77028.18669 88693.13873 84025.11614 106612.8792 79923.86574 102550.759 88316.35218 59689.32891 82687.57352 101367.1025 73490.99371 85105.8106 70758.08959 85785.77558 79380.64346 89466.72395 84775.0975 92334.53301 Phenylacetic Acid 10892.16791 19495.87769 11006.44859 13964.18149 14720.33674 19053.30808 17816.71251 20166.11071 13799.61121 18888.5181 13988.06872 11079.74165 19946.10354 16477.64637 22198.49678 20209.81912 13101.5474 11815.05861 21172.91962 21280.61678 18233.07134 18302.50154 18378.25912 17812.17886 Probucol 8288.498924 10141.33967 6442.202574 12508.83799 5697.838285 11963.33835 7110.655208 9280.378531 6484.766693 7522.563083 2939.365575 3876.0982 5757.318615 4221.200076 5920.825296 4911.297344 5387.185216 5368.801744 3495.757073 7799.410526 6550.704915 7215.874233 4962.633794 12021.83191 Retinoic Acid 5816.076894 8994.030614 3743.611639 5061.714378 5627.949644 6168.209068 7007.765388 8824.950989 3992.334075 10070.95456 4139.798113 6940.774152 5680.907939 5709.515966 7075.917643 6605.513652 4480.467426 8410.444267 5990.285257 4565.487081 4481.124597 7665.542025 9542.846479 4778.930944 SO32- 25681.16155 40485.37721 23315.30776 56139.08231 84282.13722 123576.4148 39473.07362 44045.56571 28240.70539 37394.80306 20828.29778 22714.74011 41119.78599 109830.1866 44569.0209 46739.54145 18585.58141 44320.68918 67886.43109 67798.50696 76958.96086 81359.08944 216280.2571 180899.9869 Stearic Acid 62445.46316 98026.26041 76330.94364 81740.97206 67066.4157 87801.62488 51898.91737 92102.18558 56963.86081 95085.79115 56139.56827 164994.929 78661.2195 48263.69505 97651.41507 87433.08832 66125.3955 90740.16918 54987.3968 93085.56688 55874.38744 97369.48242 82306.1719 95841.4498 Stearidonic acid 579.2534041 295.9090087 925.2489628 1984.804505 517.2295871 957.4315206 522.5662641 464.9854019 3494.834444 883.3047289 872.6797066 421.8323412 1710.645634 247.5384177 735.5470828 921.0247283 2594.217315 868.9610329 Vaccenic Acid 1065.816696 2439.268417 3866.098688 13664.47488 287.3044765 745.3306389 2487.080388 3547.121886 2759.201463 5378.590989 2335.562111 9049.442907 1991.150233 2160.557279 3206.231753 1077.719358 5641.048034 18944.72905 1003.038781 2007.511842 2386.424155 5707.084583 1291.590361 3008.612291 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name 12-Hydroxydodecanoic Acid 3-hydroxyisovaleric acid 4-Hydroxybenzaldehyde 4-Hydroxyphenyllactic Acid 4-Ketoretinoic Acid 7-methylguanine Acetoacetic acid Arachidic Acid Arachidonic acid (20:4 n-6) Azelaic Acid Behenic acid bilirubin C10 Ceramide C12 Ceramide Caffeic Acid Carnosic acid Cholesterol sulfate Cortisol cortisol 21-sulfate Dehydroisoandrosterone 3-sulfate Dioctyl Phthalate Docosahexaenoic Acid (22:6 n-3) Docosapentaenoic acid Eicosadienoic acid (20:2 n-6) Eicosapentaenoic acid (20:5 n-3) Eicosatrienoic acid (20:3 n-3) Eicosenoic acid Elaidic Acid Ergocalciferol Folic acid Glutaric Acid Linoleic acid Linolelaidic acid LysoPC(18:4) N-Acetylleucine Nonadecanoic acid Palmitic Acid Pentadecanoic acid Phenylacetic Acid Probucol Retinoic Acid SO32- Stearic Acid Stearidonic acid Vaccenic Acid METABOLITES_END #END