#METABOLOMICS WORKBENCH jravilap_20171003_103409_mwtab.txt DATATRACK_ID:1249 STUDY_ID:ST000880 ANALYSIS_ID:AN001435 PROJECT_ID:PR000610 VERSION 1 CREATED_ON October 25, 2017, 9:55 am #PROJECT PR:PROJECT_TITLE Diet, genetics and gut microbiome drive dynamic changes in plasma metabolites PR:PROJECT_TITLE [cecal] PR:PROJECT_TYPE Metabolite profiling of stool and cecal contents in mice of different genotypes, PR:PROJECT_TYPE vendors, diets, and antibiotic treatments. PR:PROJECT_SUMMARY Diet, genetics and the gut microbiome are determinants of metabolic status, in PR:PROJECT_SUMMARY part through production of metabolites by gut microbiota. To understand PR:PROJECT_SUMMARY mechanisms linking these factors, we performed LC-MS-based metabolomic analysis PR:PROJECT_SUMMARY of cecal contents and plasma from C57BL/6J, 129S1/SvImJ and 129S6/SvEvTac mice PR:PROJECT_SUMMARY on chow, high-fat diet (HFD), and HFD-treated with vancomycin or metronidazole. PR:PROJECT_SUMMARY Prediction of the functional metagenome of gut bacteria by PICRUSt analysis of PR:PROJECT_SUMMARY 16S sequences revealed dramatic differences in microbial metabolism. Cecal and PR:PROJECT_SUMMARY plasma metabolites showed multifold differences reflecting the combined and PR:PROJECT_SUMMARY integrated effects of diet, antibiotics, host background, and the gut PR:PROJECT_SUMMARY microbiome. Eighteen plasma metabolites correlated positively or negatively with PR:PROJECT_SUMMARY host insulin resistance across strains and diets. Over 1,000 PR:PROJECT_SUMMARY as-of-yet-unidentified metabolite peaks were also highly regulated by diet, PR:PROJECT_SUMMARY antibiotics and genetic background. Thus diet, host genetics and gut microbiota PR:PROJECT_SUMMARY interact to create unique responses in plasma metabolites, which can contribute PR:PROJECT_SUMMARY to regulation of metabolism and insulin resistance. PR:INSTITUTE Broad Institute of MIT and Harvard PR:DEPARTMENT Metabolomics Platform PR:LAST_NAME Avila PR:FIRST_NAME Julian PR:ADDRESS 415 Main Street, Rm 7175, Cambridge, MA, 02142, USA PR:EMAIL jravilap@broadinstitute.org PR:PHONE 6177148264 PR:CONTRIBUTORS Shiho Fujisaka, Julian Avila-Pacheco, Marion Soto, Aleksandar Kostic, Jonathan PR:CONTRIBUTORS M. Dreyfuss, Hui Pan, Siegfried Ussar, Emrah Altindis, Ning Li, Lynn Bry, Clary PR:CONTRIBUTORS B. Clish, and C. Ronald Kahn #STUDY ST:STUDY_TITLE Diet, genetics and gut microbiome drive dynamic changes in plasma metabolites ST:STUDY_TITLE [cecal] ST:STUDY_TYPE Cecal data ST:STUDY_SUMMARY C57BL/6J mice (B6) and 129S1 mice (129J) were purchased from Jackson Laboratory ST:STUDY_SUMMARY (Bar Harbor, ME) and 129S6 mice (129T) were purchased from Taconic Farms ST:STUDY_SUMMARY (Germantown, NY). Mice were maintained on normal chow containing 22% calories ST:STUDY_SUMMARY from fat, 23% from protein and 55% from carbohydrates (Mouse Diet 9F 5020, ST:STUDY_SUMMARY PharmaServ, Framingham, MA) or a high fat diet (Open Source Diet, D12492, ST:STUDY_SUMMARY Research Diets, New Brunswick, NJ) containing 60% calories from fat, 20% from ST:STUDY_SUMMARY protein and 20% from carbohydrates. For antibiotic treatment, 6-week old mice ST:STUDY_SUMMARY were treated with either placebo, vancomycin (1g/L) or metronidazole (1g/L) ST:STUDY_SUMMARY (Sigma-Aldrich, St. Louis, MO) in drinking water then started on HFD from age 7 ST:STUDY_SUMMARY to 11 weeks. The mice were fasted for 2 hours and anesthetized with isoflurane ST:STUDY_SUMMARY before collecting cecum and plasma. ST:INSTITUTE Broad Institute of MIT and Harvard ST:LAST_NAME Avila ST:FIRST_NAME Julian ST:ADDRESS 415 Main Street ST:EMAIL jravilap@broadinstitute.org ST:PHONE 617-714-8264 ST:NUM_GROUPS 12 ST:TOTAL_SUBJECTS 47 #SUBJECT SU:SUBJECT_TYPE Animal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 1_Chow_B6Jax Diet:Chow | Treatment:none | Strain:B6Jax Sample #=1; Analysis order=0010 SUBJECT_SAMPLE_FACTORS - 2_Chow_B6Jax Diet:Chow | Treatment:none | Strain:B6Jax Sample #=2; Analysis order=0031 SUBJECT_SAMPLE_FACTORS - 3_Chow_B6Jax Diet:Chow | Treatment:none | Strain:B6Jax Sample #=3; Analysis order=0005 SUBJECT_SAMPLE_FACTORS - 5_HFD Placebo_B6Jax Diet:HFD | Treatment:placebo | Strain:B6Jax Sample #=5; Analysis order=0043 SUBJECT_SAMPLE_FACTORS - 6_HFD Placebo_B6Jax Diet:HFD | Treatment:placebo | Strain:B6Jax Sample #=6; Analysis order=0024 SUBJECT_SAMPLE_FACTORS - 7_HFD Placebo_B6Jax Diet:HFD | Treatment:placebo | Strain:B6Jax Sample #=7; Analysis order=0035 SUBJECT_SAMPLE_FACTORS - 8_HFD Placebo_B6Jax Diet:HFD | Treatment:placebo | Strain:B6Jax Sample #=8; Analysis order=0018 SUBJECT_SAMPLE_FACTORS - 9_HFD Vancomycin_B6Jax Diet:HFD | Treatment:vancomycin | Strain:B6Jax Sample #=9; Analysis order=0033 SUBJECT_SAMPLE_FACTORS - 10_HFD Vancomycin_B6Jax Diet:HFD | Treatment:vancomycin | Strain:B6Jax Sample #=10; Analysis order=0002 SUBJECT_SAMPLE_FACTORS - 11_HFD Vancomycin_B6Jax Diet:HFD | Treatment:vancomycin | Strain:B6Jax Sample #=11; Analysis order=0009 SUBJECT_SAMPLE_FACTORS - 12_HFD Vancomycin_B6Jax Diet:HFD | Treatment:vancomycin | Strain:B6Jax Sample #=12; Analysis order=0001 SUBJECT_SAMPLE_FACTORS - 13_HFD Metronidazole_B6Jax Diet:HFD | Treatment:metronidazole | Strain:B6Jax Sample #=13; Analysis order=0017 SUBJECT_SAMPLE_FACTORS - 14_HFD Metronidazole_B6Jax Diet:HFD | Treatment:metronidazole | Strain:B6Jax Sample #=14; Analysis order=0037 SUBJECT_SAMPLE_FACTORS - 15_HFD Metronidazole_B6Jax Diet:HFD | Treatment:metronidazole | Strain:B6Jax Sample #=15; Analysis order=0020 SUBJECT_SAMPLE_FACTORS - 16_HFD Metronidazole_B6Jax Diet:HFD | Treatment:metronidazole | Strain:B6Jax Sample #=16; Analysis order=0013 SUBJECT_SAMPLE_FACTORS - 17_Chow_129Tac Diet:Chow | Treatment:none | Strain:129Tac Sample #=17; Analysis order=0040 SUBJECT_SAMPLE_FACTORS - 18_Chow_129Tac Diet:Chow | Treatment:none | Strain:129Tac Sample #=18; Analysis order=0038 SUBJECT_SAMPLE_FACTORS - 19_Chow_129Tac Diet:Chow | Treatment:none | Strain:129Tac Sample #=19; Analysis order=0028 SUBJECT_SAMPLE_FACTORS - 20_Chow_129Tac Diet:Chow | Treatment:none | Strain:129Tac Sample #=20; Analysis order=0027 SUBJECT_SAMPLE_FACTORS - 21_HFD Placebo_129Tac Diet:HFD | Treatment:placebo | Strain:129Tac Sample #=21; Analysis order=0032 SUBJECT_SAMPLE_FACTORS - 22_HFD Placebo_129Tac Diet:HFD | Treatment:placebo | Strain:129Tac Sample #=22; Analysis order=0036 SUBJECT_SAMPLE_FACTORS - 23_HFD Placebo_129Tac Diet:HFD | Treatment:placebo | Strain:129Tac Sample #=23; Analysis order=0019 SUBJECT_SAMPLE_FACTORS - 24_HFD Placebo_129Tac Diet:HFD | Treatment:placebo | Strain:129Tac Sample #=24; Analysis order=0029 SUBJECT_SAMPLE_FACTORS - 25_HFD Vancomycin_129Tac Diet:HFD | Treatment:vancomycin | Strain:129Tac Sample #=25; Analysis order=0030 SUBJECT_SAMPLE_FACTORS - 26_HFD Vancomycin_129Tac Diet:HFD | Treatment:vancomycin | Strain:129Tac Sample #=26; Analysis order=0047 SUBJECT_SAMPLE_FACTORS - 27_HFD Vancomycin_129Tac Diet:HFD | Treatment:vancomycin | Strain:129Tac Sample #=27; Analysis order=0015 SUBJECT_SAMPLE_FACTORS - 28_HFD Vancomycin_129Tac Diet:HFD | Treatment:vancomycin | Strain:129Tac Sample #=28; Analysis order=0026 SUBJECT_SAMPLE_FACTORS - 29_HFD Metronidazole_129Tac Diet:HFD | Treatment:metronidazole | Strain:129Tac Sample #=29; Analysis order=0034 SUBJECT_SAMPLE_FACTORS - 30_HFD Metronidazole_129Tac Diet:HFD | Treatment:metronidazole | Strain:129Tac Sample #=30; Analysis order=0041 SUBJECT_SAMPLE_FACTORS - 31_HFD Metronidazole_129Tac Diet:HFD | Treatment:metronidazole | Strain:129Tac Sample #=31; Analysis order=0045 SUBJECT_SAMPLE_FACTORS - 32_HFD Metronidazole_129Tac Diet:HFD | Treatment:metronidazole | Strain:129Tac Sample #=32; Analysis order=0046 SUBJECT_SAMPLE_FACTORS - 33_Chow_129Jax Diet:Chow | Treatment:none | Strain:129Jax Sample #=33; Analysis order=0007 SUBJECT_SAMPLE_FACTORS - 34_Chow_129Jax Diet:Chow | Treatment:none | Strain:129Jax Sample #=34; Analysis order=0039 SUBJECT_SAMPLE_FACTORS - 35_Chow_129Jax Diet:Chow | Treatment:none | Strain:129Jax Sample #=35; Analysis order=0042 SUBJECT_SAMPLE_FACTORS - 36_Chow_129Jax Diet:Chow | Treatment:none | Strain:129Jax Sample #=36; Analysis order=0016 SUBJECT_SAMPLE_FACTORS - 37_HFD Placebo_129Jax Diet:HFD | Treatment:placebo | Strain:129Jax Sample #=37; Analysis order=0022 SUBJECT_SAMPLE_FACTORS - 38_HFD Placebo_129Jax Diet:HFD | Treatment:placebo | Strain:129Jax Sample #=38; Analysis order=0012 SUBJECT_SAMPLE_FACTORS - 39_HFD Placebo_129Jax Diet:HFD | Treatment:placebo | Strain:129Jax Sample #=39; Analysis order=0006 SUBJECT_SAMPLE_FACTORS - 40_HFD Placebo_129Jax Diet:HFD | Treatment:placebo | Strain:129Jax Sample #=40; Analysis order=0004 SUBJECT_SAMPLE_FACTORS - 41_HFD Vancomycin_129Jax Diet:HFD | Treatment:vancomycin | Strain:129Jax Sample #=41; Analysis order=0025 SUBJECT_SAMPLE_FACTORS - 42_HFD Vancomycin_129Jax Diet:HFD | Treatment:vancomycin | Strain:129Jax Sample #=42; Analysis order=0044 SUBJECT_SAMPLE_FACTORS - 43_HFD Vancomycin_129Jax Diet:HFD | Treatment:vancomycin | Strain:129Jax Sample #=43; Analysis order=0023 SUBJECT_SAMPLE_FACTORS - 44_HFD Vancomycin_129Jax Diet:HFD | Treatment:vancomycin | Strain:129Jax Sample #=44; Analysis order=0003 SUBJECT_SAMPLE_FACTORS - 45_HFD Metronidazole_129Jax Diet:HFD | Treatment:metronidazole | Strain:129Jax Sample #=45; Analysis order=0014 SUBJECT_SAMPLE_FACTORS - 46_HFD Metronidazole_129Jax Diet:HFD | Treatment:metronidazole | Strain:129Jax Sample #=46; Analysis order=0011 SUBJECT_SAMPLE_FACTORS - 47_HFD Metronidazole_129Jax Diet:HFD | Treatment:metronidazole | Strain:129Jax Sample #=47; Analysis order=0008 SUBJECT_SAMPLE_FACTORS - 48_HFD Metronidazole_129Jax Diet:HFD | Treatment:metronidazole | Strain:129Jax Sample #=48; Analysis order=0021 #COLLECTION CO:COLLECTION_SUMMARY The mice were fasted for 2 hours and anesthetized with isoflurane before CO:COLLECTION_SUMMARY collecting cecum and plasma. CO:BLOOD_SERUM_OR_PLASMA Plasma #TREATMENT TR:TREATMENT_SUMMARY Mice were maintained on normal chow containing 22% calories from fat, 23% from TR:TREATMENT_SUMMARY protein and 55% from carbohydrates (Mouse Diet 9F 5020, PharmaServ, Framingham, TR:TREATMENT_SUMMARY MA) or a high fat diet (Open Source Diet, D12492, Research Diets, New Brunswick, TR:TREATMENT_SUMMARY NJ) containing 60% calories from fat, 20% from protein and 20% from TR:TREATMENT_SUMMARY carbohydrates. For antibiotic treatment, 6-week old mice were treated with TR:TREATMENT_SUMMARY either placebo, vancomycin (1g/L) or metronidazole (1g/L) (Sigma-Aldrich, St. TR:TREATMENT_SUMMARY Louis, MO) in drinking water then started on HFD from age 7 to 11 weeks. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Cecal contents were homogenized in 10 volumes (weight:volume) of H2O using a SP:SAMPLEPREP_SUMMARY bead beater HILIC-posLC-MS samples were prepared from cecal homogenates (10 μL) SP:SAMPLEPREP_SUMMARY via protein precipitation with the addition of nine volumes of 74.9:24.9:0.2 SP:SAMPLEPREP_SUMMARY v/v/v acetonitrile/methanol/formic acid containing stable isotope-labeled SP:SAMPLEPREP_SUMMARY internal standards (valine-d8, Isotec; and phenylalanine-d8, Cambridge Isotope SP:SAMPLEPREP_SUMMARY Laboratories; Andover, MA). The samples are centrifuged (10 min, 9,000 x g, SP:SAMPLEPREP_SUMMARY 4°C), and the supernatants were injected onto column. HILIC-neg:Cecal SP:SAMPLEPREP_SUMMARY homogenates (30μL) were extracted using 120 μL of 80% methanol (VWR) SP:SAMPLEPREP_SUMMARY containing 0.05 ng/μL inosine-15N4, 0.05 ng/μL thymine-d4, and 0.1 ng/μL SP:SAMPLEPREP_SUMMARY glycocholate-d4 as internal standards (Cambridge Isotope Laboratories). The SP:SAMPLEPREP_SUMMARY samples were centrifuged (10 min, 9,000 x g, 4ºC) and the supernatants (10 μL) SP:SAMPLEPREP_SUMMARY were injected onto column.. C18-neg: Cecal homogenates (30 μL) were extracted SP:SAMPLEPREP_SUMMARY using 90 μL of methanol containing PGE2-d4 as an internal standard (Cayman SP:SAMPLEPREP_SUMMARY Chemical Co.; Ann Arbor, MI) and centrifuged (10 min, 9,000 x g, 4°C). The SP:SAMPLEPREP_SUMMARY supernatants (10 μL) were injected onto column.. C8-pos: Lipids were extracted SP:SAMPLEPREP_SUMMARY from cecal homogenates (10 μL) using 190 μL of isopropanol containing SP:SAMPLEPREP_SUMMARY 1-dodecanoyl-2-tridecanoyl-sn-glycero-3-phosphocholine as an internal standard SP:SAMPLEPREP_SUMMARY (Avanti Polar Lipids; Alabaster, AL). After centrifugation (10 min, 9,000 x g, SP:SAMPLEPREP_SUMMARY ambient temperature), supernatants (10 μL) were injected directly onto column. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Shimadzu Nexera X2 CH:COLUMN_NAME Waters Acquity BEH C18 (150 x 2.1mm, 1.7um) CH:SOLVENT_A 0.1% formic acid in water CH:SOLVENT_B acetonitrile with 0.1% formic acid #ANALYSIS AN:ANALYSIS_TYPE MS AN:OPERATOR_NAME Kevin Bullock #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_RESULTS_FILE ST000880_AN001435_Results.txt UNITS:Peak area #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples 1_Chow_B6Jax 2_Chow_B6Jax 3_Chow_B6Jax 5_HFD Placebo_B6Jax 6_HFD Placebo_B6Jax 7_HFD Placebo_B6Jax 8_HFD Placebo_B6Jax 9_HFD Vancomycin_B6Jax 10_HFD Vancomycin_B6Jax 11_HFD Vancomycin_B6Jax 12_HFD Vancomycin_B6Jax 13_HFD Metronidazole_B6Jax 14_HFD Metronidazole_B6Jax 15_HFD Metronidazole_B6Jax 16_HFD Metronidazole_B6Jax 17_Chow_129Tac 18_Chow_129Tac 19_Chow_129Tac 20_Chow_129Tac 21_HFD Placebo_129Tac 22_HFD Placebo_129Tac 23_HFD Placebo_129Tac 24_HFD Placebo_129Tac 25_HFD Vancomycin_129Tac 26_HFD Vancomycin_129Tac 27_HFD Vancomycin_129Tac 28_HFD Vancomycin_129Tac 29_HFD Metronidazole_129Tac 30_HFD Metronidazole_129Tac 31_HFD Metronidazole_129Tac 32_HFD Metronidazole_129Tac 33_Chow_129Jax 34_Chow_129Jax 35_Chow_129Jax 36_Chow_129Jax 37_HFD Placebo_129Jax 38_HFD Placebo_129Jax 39_HFD Placebo_129Jax 40_HFD Placebo_129Jax 41_HFD Vancomycin_129Jax 42_HFD Vancomycin_129Jax 43_HFD Vancomycin_129Jax 44_HFD Vancomycin_129Jax 45_HFD Metronidazole_129Jax 46_HFD Metronidazole_129Jax 47_HFD Metronidazole_129Jax 48_HFD Metronidazole_129Jax Factors Diet:Chow | Treatment:none | Strain:B6Jax Diet:Chow | Treatment:none | Strain:B6Jax Diet:Chow | Treatment:none | Strain:B6Jax Diet:HFD | Treatment:placebo | Strain:B6Jax Diet:HFD | Treatment:placebo | Strain:B6Jax Diet:HFD | Treatment:placebo | Strain:B6Jax Diet:HFD | Treatment:placebo | Strain:B6Jax Diet:HFD | Treatment:vancomycin | Strain:B6Jax Diet:HFD | Treatment:vancomycin | Strain:B6Jax Diet:HFD | Treatment:vancomycin | Strain:B6Jax Diet:HFD | Treatment:vancomycin | Strain:B6Jax Diet:HFD | Treatment:metronidazole | Strain:B6Jax Diet:HFD | Treatment:metronidazole | Strain:B6Jax Diet:HFD | Treatment:metronidazole | Strain:B6Jax Diet:HFD | Treatment:metronidazole | Strain:B6Jax Diet:Chow | Treatment:none | Strain:129Tac Diet:Chow | Treatment:none | Strain:129Tac Diet:Chow | Treatment:none | Strain:129Tac Diet:Chow | Treatment:none | Strain:129Tac Diet:HFD | Treatment:placebo | Strain:129Tac Diet:HFD | Treatment:placebo | Strain:129Tac Diet:HFD | Treatment:placebo | Strain:129Tac Diet:HFD | Treatment:placebo | Strain:129Tac Diet:HFD | Treatment:vancomycin | Strain:129Tac Diet:HFD | Treatment:vancomycin | Strain:129Tac Diet:HFD | Treatment:vancomycin | Strain:129Tac Diet:HFD | Treatment:vancomycin | Strain:129Tac Diet:HFD | Treatment:metronidazole | Strain:129Tac Diet:HFD | Treatment:metronidazole | Strain:129Tac Diet:HFD | Treatment:metronidazole | Strain:129Tac Diet:HFD | Treatment:metronidazole | Strain:129Tac Diet:Chow | Treatment:none | Strain:129Jax Diet:Chow | Treatment:none | Strain:129Jax Diet:Chow | Treatment:none | Strain:129Jax Diet:Chow | Treatment:none | Strain:129Jax Diet:HFD | Treatment:placebo | Strain:129Jax Diet:HFD | Treatment:placebo | Strain:129Jax Diet:HFD | Treatment:placebo | Strain:129Jax Diet:HFD | Treatment:placebo | Strain:129Jax Diet:HFD | Treatment:vancomycin | Strain:129Jax Diet:HFD | Treatment:vancomycin | Strain:129Jax Diet:HFD | Treatment:vancomycin | Strain:129Jax Diet:HFD | Treatment:vancomycin | Strain:129Jax Diet:HFD | Treatment:metronidazole | Strain:129Jax Diet:HFD | Treatment:metronidazole | Strain:129Jax Diet:HFD | Treatment:metronidazole | Strain:129Jax Diet:HFD | Treatment:metronidazole | Strain:129Jax PGE2-d4 (Internal Standard) 7980356 7748543 8460655 7106908 6731912 6897189 6216742 9100735 8332133 8112777 8270774 8579939 9543776 7785005 9055769 7782570 7880620 7593167 7734474 7516307 8477558 6818912 7726269 8424621 9364844 8943083 9226887 8766864 9137875 9349478 9408042 8261566 6972565 7525933 7224573 6841973 7858233 7758470 7493960 7806395 8798204 7732039 9145181 8968514 8777717 8613069 7782226 Myristic acid 61591569 73969980 121022764 184177998 52137816 234456544 91631155 154388042 29536316 25707252 38067381 29894399 88723783 56780077 32308918 104537709 74960430 67803473 82069940 218420349 61370123 40757204 116684205 51136988 29781014 59578216 45805963 33087486 37594991 38774163 42348532 104040188 124691361 372701961 118661610 46487655 59689638 331179266 331737566 25757465 41161968 29542700 28233222 49873994 33383184 38928526 74001011 Myristoleic acid 1224988 1502871 4008403 6982894 247050 12449857 1427273 5522218 161028 78902 303171 188265 3175327 1325635 123070 2989838 1678125 1514404 1895868 9906580 1938248 1140533 5228150 1362931 304459 1907068 1179992 400500 541011 513678 340445 4268761 4923063 25312161 4735754 934357 1573297 21069418 20357429 436579 784561 148298 219885 1480693 322971 833326 2349956 Palmitic acid 788902139 1155350805 1204563010 2029011122 1321776123 2408734567 1070942493 1767464734 592970510 534917365 748181173 642576522 1201927191 975459030 677954891 1095344353 959166428 802826587 1018193624 2115779500 942900569 585086488 1227927415 874334361 631080002 849129163 809384643 696634524 740945766 832842740 1046960873 1116354219 1285347194 2973399769 1170527326 975515921 839445961 2849752394 2859486714 482043705 806617346 670178647 613329021 755420901 683278010 652372974 1286054463 Palmitoleic acid 110166298 116854704 380152037 817374507 45286494 1086212340 204477402 677297376 16342175 12713691 39856104 21424414 435550210 209888444 21641802 231212364 141949384 117440509 159521439 1053689917 293339636 187535506 603491729 193084526 35336418 280057870 183785477 71306054 66063370 81902935 38243458 351480158 445226161 1276026350 480912383 150204884 271700950 1651879462 1646732311 68454171 141733367 26266996 26573163 239042207 40598385 152890968 329302831 Stearic acid 1012447385 1146064257 1247505499 954372776 2341067728 1363555089 1072809999 1389566182 1187191176 1167995993 1290529004 1272314411 1199635541 1533715149 1496187776 897752711 921045732 736406413 978823655 1149973102 1218966583 798986518 1255651999 1451613716 1492641925 1488557665 1390874867 1474999038 1493640298 1742831436 2377047470 897498841 793134145 1238812617 772892941 1866007309 1500267296 1139131089 1407680400 994960085 1452316599 1706880949 1560366681 1384575142 1754021527 1297320484 2055513401 Oleic acid 1071096182 1274167969 2086816769 3939763123 1443477914 3588018408 2009961194 3342673990 845316180 664033457 1374410371 971032245 2070426033 1566489001 955895226 1682449181 1294073519 1178392184 1475702344 3576621408 1460228695 908503387 1929390820 1059758429 698710747 1279999474 1140233148 798182697 887936999 886139907 1121109555 1745817381 2039049045 4021546847 1693623690 1115522232 1240685164 4965687464 5138383410 550950120 1010633147 712964821 687141792 1078887646 658375372 887930602 1748744021 Linoleic acid 1046995092 1235928438 2074123458 3969040633 711057688 3596912629 1822023719 3093217563 520408256 430399106 823366788 479834098 1683082335 1217455764 634349913 2173786116 1568545404 1337520712 1672331132 4150270049 1301424202 849225428 1554265781 852234232 468439889 1051620766 934698541 548693585 648791801 644719656 746443494 1990559416 2148810234 5128614150 1599919719 793284601 971094907 5529457366 5195578336 402690665 765348507 424988229 384808077 836456942 392733861 663563403 1084773140 Gamma-linolenic acid 106987709 133983185 286354633 474116480 44515596 475456391 224165767 360316197 20989214 15493491 39436618 18557757 165993378 107049078 26853423 368452233 207613242 173928087 232179848 477094520 101171778 66637043 164800112 68014724 18157857 94627466 63526307 27762251 31527361 35408332 47422397 294764859 305282578 725932435 241766128 56447358 72531447 671305647 642501405 22661742 47284992 23355442 16730660 62354224 20704642 43483004 108634755 Bishomo-gamma-linolenic acid 52166012 38895124 95015302 202997917 86219447 204909448 146363858 187280360 40070859 36219505 61522035 49780475 117220456 72336737 52935485 89203866 83555462 70347604 132902764 170925931 82864625 43762531 65121687 43215974 30928041 44046793 35013465 34803001 38641939 29231180 40183404 57962526 74521888 136364555 75551620 43926166 58141327 181247212 162894312 16702464 31102954 19451035 18022485 38199249 39265169 42118748 54773701 Arachidonic acid 79696741 67041806 204393357 474040795 274517604 550212641 492388388 394431520 222761445 203771207 279804855 201967209 346705579 238550685 251473315 187353445 106420169 86357519 115866143 286761364 165936025 148760790 90951272 150084914 103570419 135129591 106214154 149044140 140007595 87363464 112595118 102769610 161100217 221220739 82512539 113418547 112921483 224794865 189706804 71366556 93279807 62221639 61195640 75585677 86585835 105231547 62423519 Eicosapentaenoic acid 69863453 62603159 148169781 30999770 7123689 36754544 18740990 26855485 6808632 5862380 8699755 8549381 16706230 11205101 8623522 215623885 107718061 105291420 139614727 12012797 7182183 6222163 5099547 8464703 5778696 5885239 4536919 6959314 7352615 4504210 4776669 101819205 82743118 182019358 79467092 4289836 5017866 10790506 8934700 3296041 3931632 3081468 2851864 3550475 4389157 5534462 3901826 Adrenic Acid 17904307 17079747 38241314 76953400 39299057 84269712 58625994 61940033 14557816 13259156 31919310 22857593 44817417 27093241 19077717 24722535 22963299 20089124 30491190 38426401 16702283 10975350 12094895 11101567 8511868 12197428 8818379 9675984 10721515 5907174 8645776 18487594 19392369 36595811 18107321 11331590 16462954 35524416 31223376 3525448 6401200 4489126 3956763 6571914 7433608 6366577 9990767 DPA 44626201 37580651 62675244 64631451 14118146 78646533 36998663 38290341 5673347 5368135 10941616 8264443 22695025 13774268 7110872 65631139 60968775 53260691 102674832 19672878 12722704 5999633 5219385 4247726 3780103 4336575 3293372 3946464 4773812 2693570 4961630 35166307 31200796 94545286 42870173 5354505 8034753 19426650 19063132 1455625 2686591 1915148 1718217 2536249 3473832 3097622 3373339 DHA 156212362 138341624 308682992 199054850 65370129 239915341 138588861 137904615 61668103 55708584 69448003 64101022 123089930 76041860 75460934 311723053 216740358 185077326 274808140 80258461 57664877 42355451 23098933 39708957 35006950 33442708 29801282 40544416 42081764 21119624 29533661 123320705 133452578 280945360 150570866 29534840 22579741 45267944 44627294 13156018 19688446 12189167 11564855 18762860 31782084 32782759 20835926 5-HETE 85238 114934 181785 174481 180978 232457 159327 107546 59939 27999 98454 21433 72730 41175 26466 165064 134670 113185 149209 204715 57162 45303 60258 49189 36212 48454 31023 31979 23510 18771 16603 134589 146079 262063 181118 69067 46863 112069 107567 28660 21116 20112 7407 9238 17022 30576 11-HETE 7912 30891 21241 95003 87331 38227 16720 22051 49758 14824 54027 21804 5189 10549 15247 23508 15615 12613 12754 6530 15471 6901 25173 14128 12S-HETE 69048 73824 131080 182860 215205 264683 217367 142192 49350 12381 66136 43256 168157 81230 41825 122733 94961 82347 105579 104269 89746 58357 89600 290281 47754 58116 46708 55024 33561 59139 60527 71289 150927 186823 118945 71636 63045 67972 120520 48076 53789 35725 14128 33625 13881 31888 12666 15S-HETE 44919 76622 86100 135932 211542 178731 199872 118432 45527 35438 71632 45750 127241 76635 47445 135384 109671 51324 92457 73198 81512 60565 68866 141922 58483 62737 40511 59292 51400 41814 48399 83445 118280 154470 95729 60013 30685 72195 75823 48305 87510 36952 18016 28588 8535 40539 9-HETE 28877 22586 40941 55260 96917 108955 78188 32680 21534 40296 12648 55078 16417 10190 38281 39132 21964 30536 37139 18856 10127 11181 32433 6989 9461 11618 9617 76675 77093 38115 25482 10341 10417 30886 6771 8264 4172 3516 LTB4 47748 66394 65149 71919 62339 103733 Lipoxin A4 232060 318431 355155 352396 300992 315133 47871 29621 74018 73938 171987 257469 123476 159833 363081 57489 58862 142124 62234 66136 30321 133239 74838 56581 45689 413073 373635 337662 394512 35328 178892 65771 261430 PGD2 304172 225193 282242 159064 112452 93709 22321 26057 29594 46604 163602 128481 378737 37450 52599 44752 141483 71565 26067 38562 52917 40928 22361 29996 12659 80364 36479 PGE1 19560 14931 104222 205967 136073 33638 97544 129145 163918 66909 72526 162891 97992 40225 74635 185364 40832 130372 6893 10130 49516 29275 104270 56798 17257 68705 388096 141185 259556 65909 115138 204911 133987 210744 Sphingosine-1-phosphate 7301 3646 15091 4774 2875 2484 6016 1899 6303 2215 Lithocholic acid 11092715 13956392 11494303 10212325 11516557 17451833 9830551 2907 1987 5004814 11011198 8850513 12839906 6127636 4224166 4860702 2494472 9108526 7991214 11887628 9551747 1077036 3098152 2011434 4778601 Cholic acid 6742642 5744143 4580451 172721365 36489920 56980907 275844929 109261 18363 3445 33882 40382913 19313152 40420183 23670162 431065028 26965781 16458337 13109445 336225585 92133283 51067554 7730979 890392 196863 455628 237012 29337929 16769333 34751940 83021029 107878056 47036947 19457681 10370189 188356915 12664526 91488754 68398578 71577 52348 36761 22689746 12845081 18202420 16380067 Deoxycholic acid 126789006 198609613 97683139 340122352 262482603 285516059 476881239 285284 40417 94949 79981 328093 252875 548339 471591 252224144 185592251 171869449 173342937 440226572 438240584 361296579 82257487 298240 212418 101096 43849 52704 94849 208107 73659 134799316 222893117 241450057 238464493 125039003 135963556 184750840 272316224 63050 142042 49223 25625 172155 146974 7217 74441 Chenodeoxycholic Acid 392705 239427 289562 2288680 920584 1411302 1979532 328093 252875 548339 471591 7082643 534683 659919 833926 2030379 364153 292434 111813 6322 9687 30883 40508 73720 961730 726770 284386 383780 1937211 401382 289277 5330 4904 7197 13530 5615 5657 Glycocholic Acid 5477 694065 139650 271754 2422430 105250 50102 10700 53947 257840 73546 151704 245004 733622 3163 13127 2934 5142882 1429219 478314 156802 159185 46631 7942 91844 88116 108591 78192 79324 170545 8951 459070 5241 298236 212716 15129 18219 7205 8771 132489 3516 135879 119483 Glycodeoxycholic acid 11594 144987 63949 73490 318112 2070 3237 35042 2055 10040 5809 457078 261103 60509 2474 8527 53866 84810 41460 136104 97814 358726 522496 Taurocholic acid 1711763 2576978 2248371 870463293 26158139 97341027 461806876 1156662848 932921277 475222120 1000488674 1738277117 520088431 808050760 1055602680 15039522 1262084 4544096 3800250 1000874418 291223033 349201027 89193391 3822428982 1186470807 1020592157 2197763981 1839690842 1632501546 1375111161 618145154 333636237 15136364 6982639 10343603 4326766305 38206461 2999555860 569903231 1494917568 1046223484 611064455 503203128 2718425567 676082860 2573010055 2311023512 Taurodeoxycholic acid 2046395 650367 1338613 150249983 18338285 78288045 442997127 8338 37108 1170667 105498 251472 245401 148258280 142190436 174137799 7866449 231509 55157 39121 58114 24994 24022 10307 2487 20101193 13177182 22831377 17591652 49552281 18647086 40364379 177226080 2667 16855 18259 37156 24932 Taurochenodeoxycholic acid 426738 199950 266259 12189735 2773477 3846925 4095965 19331987 31307916 13681868 27404831 39359170 17300742 30743452 54085359 1005198 190435 615532 618599 17455256 2829249 4971752 1868672 17786480 4411663 3917412 11927516 8094107 10820372 3741281 2035022 11313911 559568 364802 679078 25782720 2275289 11029510 3372109 4970908 6005277 2338903 4131084 10472711 3920781 15423958 11141021 Taurohyodeoxycholate/Tauroursodeoxycholate 1353104 741485 839271 129385966 15508283 24096140 75828941 95528995 83398307 32715138 67205491 134358475 39121589 82019564 88625574 14176069 1994291 3044969 2488869 164706358 63847165 53621814 13366992 114190355 29993819 23164070 76373483 64616873 71737732 37617950 22470984 75863489 11133321 5143350 7548217 267865970 8325453 137256211 58238893 37390748 37635956 20372765 21074837 91500183 21846618 75876513 94697160 Taurolithocholic acid 75071 14546 29194 2965464 389503 4851794 4590983 12551 3143 4299 4425 16573 6796 99809 18714 4857 1315770 1301985 2218029 325747 87819 29089 21891 2321 565879 306996 465799 389404 535136 406171 694416 2658855 2652 4002 4331 7866 Alpha-muricholic acid 19960334 17870581 10627110 32866447 43952845 26412872 70818475 3895 399728 513850 489479 387558 21030722 5311508 12249352 7602768 32072478 19755670 24694102 4158091 174588 154799 409621 932935 27200793 53226385 51353183 45699448 5871962 10132425 4966017 28808612 10690 179135 705912 113109 1055581 Beta-muricholic acid 44366667 40731734 26730897 117363455 108041563 84883840 141941370 1389091 765595 586105 1125238 3097667 4901838 2378267 2098135 96956042 20738653 34951102 28325846 106004435 88801022 74551846 16061729 792501 275241 595126 578897 2260334 1755515 7828195 38036106 68456493 86083646 82015345 83691797 42409957 42489672 28324415 86150615 247096 272158 300885 119813 1737128 2373687 695526 4873246 Tauro-beta-muricholic acid 13601855 7160905 7944243 5163373799 180656848 1315490701 3878305596 10855700884 9183495504 4779103461 10335520119 11028641741 4714676904 7248182290 6973087435 481369705 38485518 39038838 29318703 3179208675 1642044530 2091599250 273098274 8127565853 3333828217 3337093609 6041063531 4400528981 3954862357 3712463790 1562865342 961465707 267198263 101173752 108425352 7209675543 266926645 8076040263 3946300784 6168828366 4875508182 3187018407 1810004740 10080732678 3005689011 6082113819 8229290488 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention time quantified m/z PubChem ID KEGG ID HMDB ID Study Metabolite Name Study identifier PGE2-d4 (Internal Standard) 7.6 355.2433 Internal Standard PGE2-d4 m1 Myristic acid 13.61 227.2014 103329704 C06424 HMDB00806 Myristic acid m2 Myristoleic acid 12.52 225.1858 103636868 C08322 HMDB02000 Myristoleic acid m3 Palmitic acid 14.82 255.2332 103045306 C00249 HMDB00220 Palmitic acid m4 Palmitoleic acid 13.84 253.2176 10299739 C08362 HMDB03229 Palmitoleic acid m5 Stearic acid 15.81 283.2648 102851490 C01530 HMDB00827 Stearic acid m6 Oleic acid 14.95 281.2491 10299740 C00712 HMDB00207 Oleic acid m7 Linoleic acid 14.13 279.2334 103167732 C01595 HMDB00673 Linoleic acid m8 Gamma-linolenic acid 13.37 277.2176 103636892 C06426 HMDB03073 Gamma-Linolenic acid m9 Bishomo-gamma-linolenic acid 14.45 305.2491 103636894 C03242 HMDB02925 8.11.14-Eicosatrienoic acid m10 Arachidonic acid 13.95 303.2335 10299602 C00219 HMDB01043 Arachidonic acid m11 Eicosapentaenoic acid 13.23 301.2177 103582828 C06428 HMDB01999 Eicosapentaenoic acid m12 Adrenic Acid 14.75 331.2648 104046534 C16527 HMDB02226 Adrenic acid m13 DPA 14.1 329.2491 103635881 C16513 HMDB06528 Docosapentaenoic acid m14 DHA 13.73 327.2337 10299728 C06429 HMDB02183 Docosahexaenoic acid m15 5-HETE 11.92 319.2282 103419145 C04805 HMDB11134 5-HETE m16 11-HETE 11.51 319.2282 114160464 HMDB04682 11-HETE m17 12S-HETE 11.65 319.2282 11057217 HMDB06111 12-HETE m18 15S-HETE 11.33 319.2282 103719170 C04742 HMDB03876 15-HETE m19 9-HETE 11.77 319.2282 114160455 HMDB10222 9-HETE m20 LTB4 9.61 335.2217 113859175 HMDB05089 LTB4 m21 Lipoxin A4 8.21 351.2166 103543153 C06314 HMDB04385 LXA4 m22 PGD2 7.91 351.2166 10300216 C00696 HMDB01403 PGD2 m23 PGE1 7.74 353.2334 103171219 C04741 HMDB01442 PGE1 m24 Sphingosine-1-phosphate 10.21 378.242 113909917 HMDB00277 Sphingosine 1-Phosphate m25 Lithocholic acid 11.97 375.2894 126523551 HMDB00761 Lithocholate m26 Cholic acid 8.65 407.2807 103051112 C00695 HMDB00619 Cholate m27 Deoxycholic acid 10.29 391.286 103578732 C04483 HMDB00626 Deoxycholate m28 Chenodeoxycholic Acid 10.07 391.2857 103542516 C02528 HMDB00518 Chenodeoxycholate m29 Glycocholic Acid 7.62 464.3007 126523032 HMDB00138 Glycocholate m30 Glycodeoxycholic acid 8.98 448.3058 126523434 HMDB00631 Glycodeoxycholate m31 Taurocholic acid 6.87 514.285 126522968 HMDB00036 Taurocholate m32 Taurodeoxycholic acid 7.94 498.2902 103579024 HMDB00896 Taurodeoxycholate m33 Taurochenodeoxycholic acid 7.71 498.2901 103457854 C05465 HMDB00951 Taurochenodeoxycholate m34 Taurohyodeoxycholate/Tauroursodeoxycholate 6.74 498.2902 126523640 HMDB00874 Taurohyodeoxycholate/Tauroursodeoxycholate m35 Taurolithocholic acid 8.95 482.2935 126523516 HMDB00722 Taurolithocholate m36 Alpha-muricholic acid 7.81 407.2806 126523331 HMDB00506 Alpha-muricholate m37 Beta-muricholic acid 7.89 407.2806 11039117 C17726 HMDB00415 Beta-muricholate m38 Tauro-beta-muricholic acid 5.92 514.285 103850044 HMDB00932 Tauro-Beta-muricholate m39 METABOLITES_END #END