#METABOLOMICS WORKBENCH jravilap_20250815_114739 DATATRACK_ID:6297 STUDY_ID:ST004133 ANALYSIS_ID:AN006853 PROJECT_ID:PR002599
VERSION             	1
CREATED_ON             	August 20, 2025, 9:18 am
#PROJECT
PR:PROJECT_TITLE                 	Portal Vein Enriched Metabolites as Intermediate Regulators of the Gut
PR:PROJECT_TITLE                 	Microbiome in Insulin Resistance
PR:PROJECT_SUMMARY               	Diet and obesity significantly contribute to insulin resistance and type 2
PR:PROJECT_SUMMARY               	diabetes, in part via the gut microbiome. To explore the role of gut-derived
PR:PROJECT_SUMMARY               	metabolites on host metabolism, we assessed portal/peripheral blood metabolites
PR:PROJECT_SUMMARY               	in mice with different risks of obesity/diabetes challenged with high-fat diet
PR:PROJECT_SUMMARY               	(HFD) +/- antibiotics. In diabetes/obesity-prone C57Bl/6J mice, 111 were
PR:PROJECT_SUMMARY               	portally-enriched and 74 were peripherally-enriched, many of which differed in
PR:PROJECT_SUMMARY               	metabolic-syndrome-resistant 129S1/129S6 mice. Vancomycin treatment of HFD-fed
PR:PROJECT_SUMMARY               	C57Bl/6J mice modified the microbiome and portal/peripheral ratio of many
PR:PROJECT_SUMMARY               	metabolites, including upregulating multiple TCA cycle-related metabolites, like
PR:PROJECT_SUMMARY               	mesaconate, in portal blood. Treatment of hepatocytes in vitro with mesaconate
PR:PROJECT_SUMMARY               	and its isomers (itaconate, citraconate) improved insulin signaling and
PR:PROJECT_SUMMARY               	transcriptionally regulated genes involved in gluconeogenesis, fatty acid
PR:PROJECT_SUMMARY               	oxidation and lipogenesis both in vitro and in vivo. Thus, portal vs. peripheral
PR:PROJECT_SUMMARY               	metabolites play important roles in mediating effects of the microbiome on
PR:PROJECT_SUMMARY               	hepatic metabolism and the pathogenesis of HFD-related insulin resistance. This
PR:PROJECT_SUMMARY               	data deposition contains two studies: one assessing the role of diet and the
PR:PROJECT_SUMMARY               	microbiome on portal metabolites, and another estimating the role of genetic
PR:PROJECT_SUMMARY               	background on portal-enriched metabolites.
PR:INSTITUTE                     	Broad Institute of MIT and Harvard
PR:DEPARTMENT                    	Metabolomics Platform
PR:LAST_NAME                     	Kahn
PR:FIRST_NAME                    	Ronald
PR:ADDRESS                       	One Joslin Place, Boston, MA 02215
PR:EMAIL                         	c.ronald.kahn@joslin.harvard.edu
PR:PHONE                         	(617) 309-2635
PR:FUNDING_SOURCE                	R01DK121967, R01DK031036, R01DK128429, P30DK036836 (to Joslin Diabetes Center),
PR:FUNDING_SOURCE                	the Mary K. Iacocca Professorship (to C.R.K), and the FAPESP Process No.:
PR:FUNDING_SOURCE                	2022/05957-0
PR:PROJECT_COMMENTS              	Two part study (Part 2)
PR:CONTRIBUTORS                  	Vitor Rosetto Muñoz, Francois Moreau, Marion Soto, Loc Duyen Pham, Jimmy Zhong,
PR:CONTRIBUTORS                  	Sam Zimmerman, Bruna B. Brandao, Khyati Girdhar, Julian Avila, Hui Pan, Jonathan
PR:CONTRIBUTORS                  	Dreyfuss, Emrah Altindis, Aleksandar Kostic, Clary B. Clish, C. Ronald Kahn
#STUDY
ST:STUDY_TITLE                   	Metabolite profiling of portal and cardiac puncture plasma in C57Bl6 mice
ST:STUDY_TITLE                   	treated with Vancomycin or Metronidazole under a regular or high fat diet.
ST:STUDY_SUMMARY                 	In obesity- and diabetes-prone C57Bl/6J (B6J) mice, high-fat diet (HFD) feeding
ST:STUDY_SUMMARY                 	induces weight gain, insulin resistance, and glucose intolerance. In this study
ST:STUDY_SUMMARY                 	we explore circulating metabolites in this process, LC-MS profiling of portal
ST:STUDY_SUMMARY                 	and cardiac blood under chow, HFD, and HFD plus vancomycin or metronidazole
ST:STUDY_SUMMARY                 	revealed distinct metabolomic signatures primarily determined by vascular site.
ST:STUDY_SUMMARY                 	On chow, portal blood was enriched in lipids, bile acids, amino acids, bacterial
ST:STUDY_SUMMARY                 	food-derived metabolites, and TCA cycle intermediates, while cardiac blood was
ST:STUDY_SUMMARY                 	enriched in lipids, amino acids, and nucleosides, suggesting
ST:STUDY_SUMMARY                 	intestinal/microbial versus hepatic/systemic contributions, respectively. HFD
ST:STUDY_SUMMARY                 	reduced the number of portally enriched metabolites, particularly lipids, and
ST:STUDY_SUMMARY                 	shifted some lipid species from portal to cardiac enrichment, while also
ST:STUDY_SUMMARY                 	increasing pro-inflammatory omega-6 fatty acids and reducing anti-inflammatory
ST:STUDY_SUMMARY                 	omega-3s. Antibiotic treatment significantly altered portal and cardiac
ST:STUDY_SUMMARY                 	metabolite profiles—vancomycin increased certain primary bile acids and TCA
ST:STUDY_SUMMARY                 	cycle metabolites, reduced bacterial-derived bile acids, and shifted enrichment
ST:STUDY_SUMMARY                 	patterns for multiple amino acids and lipids; metronidazole induced similar but
ST:STUDY_SUMMARY                 	distinct changes. These results highlight strong diet- and microbiome-dependent
ST:STUDY_SUMMARY                 	regulation of metabolite distribution between portal and systemic circulation,
ST:STUDY_SUMMARY                 	with potential implications for metabolic health.
ST:INSTITUTE                     	Broad Institute of MIT and Harvard
ST:LAST_NAME                     	Kahn
ST:FIRST_NAME                    	Ronald
ST:ADDRESS                       	One Joslin Place, Boston, MA 02215
ST:EMAIL                         	c.ronald.kahn@joslin.harvard.edu
ST:PHONE                         	(617) 309-2635
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	B6J
SU:AGE_OR_AGE_RANGE              	8 week, 20 weeks at end of treatment
SU:GENDER                        	Male
SU:ANIMAL_ANIMAL_SUPPLIER        	B6J from Jackson Laboratory (Bar Harbor, ME)
SU:ANIMAL_HOUSING                	Housed 4 animals per cage
SU:ANIMAL_FEED                   	Chow diet (Mouse Diet 9F 5020, PharmaServ) or High fat diet containing 60% fat
SU:ANIMAL_FEED                   	by calories (HFD, D12492, Research Diets)
#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           	-	Chow_1_CP	Sample source:Cardiac Puncture Plasma | Diet:Chow | Antibiotic:- | Injection order:60	RAW_FILE_NAME(HILIC-POS)=0060_KAH_Portal_HIL-Chow_1_CP.raw; RAW_FILE_NAME(HILIC-NEG)=0060_KAH_Portal_CMH_Chow_1_CP.raw; RAW_FILE_NAME(C8-POS)=0060_KAH_Portal_LIP-Chow_1_CP.raw; RAW_FILE_NAME(C18-NEG)=0060_KAH_Portal_FFA-Chow_1_CP.raw
SUBJECT_SAMPLE_FACTORS           	-	Chow_2_CP	Sample source:Cardiac Puncture Plasma | Diet:Chow | Antibiotic:- | Injection order:36	RAW_FILE_NAME(HILIC-POS)=0035_KAH_Portal_HIL-Chow_2_CP.raw; RAW_FILE_NAME(HILIC-NEG)=0035_KAH_Portal_CMH_Chow_2_CP.raw; RAW_FILE_NAME(C8-POS)=0035_KAH_Portal_LIP-Chow_2_CP.raw; RAW_FILE_NAME(C18-NEG)=0035_KAH_Portal_FFA-Chow_2_CP.raw
SUBJECT_SAMPLE_FACTORS           	-	Chow_3_CP	Sample source:Cardiac Puncture Plasma | Diet:Chow | Antibiotic:- | Injection order:45	RAW_FILE_NAME(HILIC-POS)=0044_KAH_Portal_HIL-Chow_3_CP.raw; RAW_FILE_NAME(HILIC-NEG)=0044_KAH_Portal_CMH_Chow_3_CP.raw; RAW_FILE_NAME(C8-POS)=0044_KAH_Portal_LIP-Chow_3_CP.raw; RAW_FILE_NAME(C18-NEG)=0044_KAH_Portal_FFA-Chow_3_CP.raw
SUBJECT_SAMPLE_FACTORS           	-	Chow_4_CP	Sample source:Cardiac Puncture Plasma | Diet:Chow | Antibiotic:- | Injection order:64	RAW_FILE_NAME(HILIC-POS)=0064_KAH_Portal_HIL-Chow_4_CP.raw; RAW_FILE_NAME(HILIC-NEG)=0064_KAH_Portal_CMH_Chow_4_CP.raw; RAW_FILE_NAME(C8-POS)=0064_KAH_Portal_LIP-Chow_4_CP.raw; RAW_FILE_NAME(C18-NEG)=0064_KAH_Portal_FFA-Chow_4_CP.raw
SUBJECT_SAMPLE_FACTORS           	-	Chow_5_CP	Sample source:Cardiac Puncture Plasma | Diet:Chow | Antibiotic:- | Injection order:56	RAW_FILE_NAME(HILIC-POS)=0056_KAH_Portal_HIL-Chow_5_CP.raw; RAW_FILE_NAME(HILIC-NEG)=0056_KAH_Portal_CMH_Chow_5_CP.raw; RAW_FILE_NAME(C8-POS)=0056_KAH_Portal_LIP-Chow_5_CP.raw; RAW_FILE_NAME(C18-NEG)=0056_KAH_Portal_FFA-Chow_5_CP.raw
SUBJECT_SAMPLE_FACTORS           	-	Chow_6_CP	Sample source:Cardiac Puncture Plasma | Diet:Chow | Antibiotic:- | Injection order:63	RAW_FILE_NAME(HILIC-POS)=0063_KAH_Portal_HIL-Chow_6_CP.raw; RAW_FILE_NAME(HILIC-NEG)=0063_KAH_Portal_CMH_Chow_6_CP.raw; RAW_FILE_NAME(C8-POS)=0063_KAH_Portal_LIP-Chow_6_CP.raw; RAW_FILE_NAME(C18-NEG)=0063_KAH_Portal_FFA-Chow_6_CP.raw
SUBJECT_SAMPLE_FACTORS           	-	Chow_7_CP	Sample source:Cardiac Puncture Plasma | Diet:Chow | Antibiotic:- | Injection order:61	RAW_FILE_NAME(HILIC-POS)=0061_KAH_Portal_HIL-Chow_7_CP.raw; RAW_FILE_NAME(HILIC-NEG)=0061_KAH_Portal_CMH_Chow_7_CP.raw; RAW_FILE_NAME(C8-POS)=0061_KAH_Portal_LIP-Chow_7_CP.raw; RAW_FILE_NAME(C18-NEG)=0061_KAH_Portal_FFA-Chow_7_CP.raw
SUBJECT_SAMPLE_FACTORS           	-	Chow_8_CP	Sample source:Cardiac Puncture Plasma | Diet:Chow | Antibiotic:- | Injection order:42	RAW_FILE_NAME(HILIC-POS)=0041_KAH_Portal_HIL-Chow_8_CP.raw; RAW_FILE_NAME(HILIC-NEG)=0041_KAH_Portal_CMH_Chow_8_CP.raw; RAW_FILE_NAME(C8-POS)=0041_KAH_Portal_LIP-Chow_8_CP.raw; RAW_FILE_NAME(C18-NEG)=0041_KAH_Portal_FFA-Chow_8_CP.raw
SUBJECT_SAMPLE_FACTORS           	-	HFD_9_CP	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:- | Injection order:39	RAW_FILE_NAME(HILIC-POS)=0038_KAH_Portal_HIL-HFD_9_CP.raw; RAW_FILE_NAME(HILIC-NEG)=0038_KAH_Portal_CMH_HFD_9_CP.raw; RAW_FILE_NAME(C8-POS)=0038_KAH_Portal_LIP-HFD_9_CP.raw; RAW_FILE_NAME(C18-NEG)=0038_KAH_Portal_FFA-HFD_9_CP.raw
SUBJECT_SAMPLE_FACTORS           	-	HFD_10_CP	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:- | Injection order:35	RAW_FILE_NAME(HILIC-POS)=0034_KAH_Portal_HIL-HFD_10_CP.raw; RAW_FILE_NAME(HILIC-NEG)=0034_KAH_Portal_CMH_HFD_10_CP.raw; RAW_FILE_NAME(C8-POS)=0034_KAH_Portal_LIP-HFD_10_CP.raw; RAW_FILE_NAME(C18-NEG)=0034_KAH_Portal_FFA-HFD_10_CP.raw
SUBJECT_SAMPLE_FACTORS           	-	HFD_11_CP	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:- | Injection order:57	RAW_FILE_NAME(HILIC-POS)=0057_KAH_Portal_HIL-HFD_11_CP.raw; RAW_FILE_NAME(HILIC-NEG)=0057_KAH_Portal_CMH_HFD_11_CP.raw; RAW_FILE_NAME(C8-POS)=0057_KAH_Portal_LIP-HFD_11_CP.raw; RAW_FILE_NAME(C18-NEG)=0057_KAH_Portal_FFA-HFD_11_CP.raw
SUBJECT_SAMPLE_FACTORS           	-	HFD_12_CP	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:- | Injection order:34	RAW_FILE_NAME(HILIC-POS)=0033_KAH_Portal_HIL-HFD_12_CP.raw; RAW_FILE_NAME(HILIC-NEG)=0033_KAH_Portal_CMH_HFD_12_CP.raw; RAW_FILE_NAME(C8-POS)=0033_KAH_Portal_LIP-HFD_12_CP.raw; RAW_FILE_NAME(C18-NEG)=0033_KAH_Portal_FFA-HFD_12_CP.raw
SUBJECT_SAMPLE_FACTORS           	-	HFD_13_CP	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:- | Injection order:46	RAW_FILE_NAME(HILIC-POS)=0045_KAH_Portal_HIL-HFD_13_CP.raw; RAW_FILE_NAME(HILIC-NEG)=0045_KAH_Portal_CMH_HFD_13_CP.raw; RAW_FILE_NAME(C8-POS)=0045_KAH_Portal_LIP-HFD_13_CP.raw; RAW_FILE_NAME(C18-NEG)=0045_KAH_Portal_FFA-HFD_13_CP.raw
SUBJECT_SAMPLE_FACTORS           	-	HFD_14_CP	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:- | Injection order:51	RAW_FILE_NAME(HILIC-POS)=0051_KAH_Portal_HIL-HFD_14_CP.raw; RAW_FILE_NAME(HILIC-NEG)=0051_KAH_Portal_CMH_HFD_14_CP.raw; RAW_FILE_NAME(C8-POS)=0051_KAH_Portal_LIP-HFD_14_CP.raw; RAW_FILE_NAME(C18-NEG)=0051_KAH_Portal_FFA-HFD_14_CP.raw
SUBJECT_SAMPLE_FACTORS           	-	HFD_15_CP	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:- | Injection order:62	RAW_FILE_NAME(HILIC-POS)=0062_KAH_Portal_HIL-HFD_15_CP.raw; RAW_FILE_NAME(HILIC-NEG)=0062_KAH_Portal_CMH_HFD_15_CP.raw; RAW_FILE_NAME(C8-POS)=0062_KAH_Portal_LIP-HFD_15_CP.raw; RAW_FILE_NAME(C18-NEG)=0062_KAH_Portal_FFA-HFD_15_CP.raw
SUBJECT_SAMPLE_FACTORS           	-	HFD_16_CP	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:- | Injection order:41	RAW_FILE_NAME(HILIC-POS)=0040_KAH_Portal_HIL-HFD_16_CP.raw; RAW_FILE_NAME(HILIC-NEG)=0040_KAH_Portal_CMH_HFD_16_CP.raw; RAW_FILE_NAME(C8-POS)=0040_KAH_Portal_LIP-HFD_16_CP.raw; RAW_FILE_NAME(C18-NEG)=0040_KAH_Portal_FFA-HFD_16_CP.raw
SUBJECT_SAMPLE_FACTORS           	-	Vanco_17_CP	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:48	RAW_FILE_NAME(HILIC-POS)=0047_KAH_Portal_HIL-Vanco_17_CP.raw; RAW_FILE_NAME(HILIC-NEG)=0047_KAH_Portal_CMH_Vanco_17_CP.raw; RAW_FILE_NAME(C8-POS)=0047_KAH_Portal_LIP-Vanco_17_CP.raw; RAW_FILE_NAME(C18-NEG)=0047_KAH_Portal_FFA-Vanco_17_CP.raw
SUBJECT_SAMPLE_FACTORS           	-	Vanco_18_CP	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:37	RAW_FILE_NAME(HILIC-POS)=0036_KAH_Portal_HIL-Vanco_18_CP.raw; RAW_FILE_NAME(HILIC-NEG)=0036_KAH_Portal_CMH_Vanco_18_CP.raw; RAW_FILE_NAME(C8-POS)=0036_KAH_Portal_LIP-Vanco_18_CP.raw; RAW_FILE_NAME(C18-NEG)=0036_KAH_Portal_FFA-Vanco_18_CP.raw
SUBJECT_SAMPLE_FACTORS           	-	Vanco_19_CP	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:40	RAW_FILE_NAME(HILIC-POS)=0039_KAH_Portal_HIL-Vanco_19_CP.raw; RAW_FILE_NAME(HILIC-NEG)=0039_KAH_Portal_CMH_Vanco_19_CP.raw; RAW_FILE_NAME(C8-POS)=0039_KAH_Portal_LIP-Vanco_19_CP.raw; RAW_FILE_NAME(C18-NEG)=0039_KAH_Portal_FFA-Vanco_19_CP.raw
SUBJECT_SAMPLE_FACTORS           	-	Vanco_21_CP	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:44	RAW_FILE_NAME(HILIC-POS)=0043_KAH_Portal_HIL-Vanco_21_CP.raw; RAW_FILE_NAME(HILIC-NEG)=0043_KAH_Portal_CMH_Vanco_21_CP.raw; RAW_FILE_NAME(C8-POS)=0043_KAH_Portal_LIP-Vanco_21_CP.raw; RAW_FILE_NAME(C18-NEG)=0043_KAH_Portal_FFA-Vanco_21_CP.raw
SUBJECT_SAMPLE_FACTORS           	-	Vanco_22_CP	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:59	RAW_FILE_NAME(HILIC-POS)=0059_KAH_Portal_HIL-Vanco_22_CP.raw; RAW_FILE_NAME(HILIC-NEG)=0059_KAH_Portal_CMH_Vanco_22_CP.raw; RAW_FILE_NAME(C8-POS)=0059_KAH_Portal_LIP-Vanco_22_CP.raw; RAW_FILE_NAME(C18-NEG)=0059_KAH_Portal_FFA-Vanco_22_CP.raw
SUBJECT_SAMPLE_FACTORS           	-	Vanco_23_CP	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:49	RAW_FILE_NAME(HILIC-POS)=0048_KAH_Portal_HIL-Vanco_23_CP.raw; RAW_FILE_NAME(HILIC-NEG)=0048_KAH_Portal_CMH_Vanco_23_CP.raw; RAW_FILE_NAME(C8-POS)=0048_KAH_Portal_LIP-Vanco_23_CP.raw; RAW_FILE_NAME(C18-NEG)=0048_KAH_Portal_FFA-Vanco_23_CP.raw
SUBJECT_SAMPLE_FACTORS           	-	Vanco_24_CP	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:54	RAW_FILE_NAME(HILIC-POS)=0054_KAH_Portal_HIL-Vanco_24_CP.raw; RAW_FILE_NAME(HILIC-NEG)=0054_KAH_Portal_CMH_Vanco_24_CP.raw; RAW_FILE_NAME(C8-POS)=0054_KAH_Portal_LIP-Vanco_24_CP.raw; RAW_FILE_NAME(C18-NEG)=0054_KAH_Portal_FFA-Vanco_24_CP.raw
SUBJECT_SAMPLE_FACTORS           	-	Metro_25_CP	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Met | Injection order:47	RAW_FILE_NAME(HILIC-POS)=0046_KAH_Portal_HIL-Metro_25_CP.raw; RAW_FILE_NAME(HILIC-NEG)=0046_KAH_Portal_CMH_Metro_25_CP.raw; RAW_FILE_NAME(C8-POS)=0046_KAH_Portal_LIP-Metro_25_CP.raw; RAW_FILE_NAME(C18-NEG)=0046_KAH_Portal_FFA-Metro_25_CP.raw
SUBJECT_SAMPLE_FACTORS           	-	Metro_26_CP	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Met | Injection order:52	RAW_FILE_NAME(HILIC-POS)=0052_KAH_Portal_HIL-Metro_26_CP.raw; RAW_FILE_NAME(HILIC-NEG)=0052_KAH_Portal_CMH_Metro_26_CP.raw; RAW_FILE_NAME(C8-POS)=0052_KAH_Portal_LIP-Metro_26_CP.raw; RAW_FILE_NAME(C18-NEG)=0052_KAH_Portal_FFA-Metro_26_CP.raw
SUBJECT_SAMPLE_FACTORS           	-	Metro_27_CP	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Met | Injection order:50	RAW_FILE_NAME(HILIC-POS)=0049_KAH_Portal_HIL-Metro_27_CP.raw; RAW_FILE_NAME(HILIC-NEG)=0049_KAH_Portal_CMH_Metro_27_CP.raw; RAW_FILE_NAME(C8-POS)=0049_KAH_Portal_LIP-Metro_27_CP.raw; RAW_FILE_NAME(C18-NEG)=0049_KAH_Portal_FFA-Metro_27_CP.raw
SUBJECT_SAMPLE_FACTORS           	-	Metro_28_CP	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Met | Injection order:58	RAW_FILE_NAME(HILIC-POS)=0058_KAH_Portal_HIL-Metro_28_CP.raw; RAW_FILE_NAME(HILIC-NEG)=0058_KAH_Portal_CMH_Metro_28_CP.raw; RAW_FILE_NAME(C8-POS)=0058_KAH_Portal_LIP-Metro_28_CP.raw; RAW_FILE_NAME(C18-NEG)=0058_KAH_Portal_FFA-Metro_28_CP.raw
SUBJECT_SAMPLE_FACTORS           	-	Metro_29_CP	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Met | Injection order:55	RAW_FILE_NAME(HILIC-POS)=0055_KAH_Portal_HIL-Metro_29_CP.raw; RAW_FILE_NAME(HILIC-NEG)=0055_KAH_Portal_CMH_Metro_29_CP.raw; RAW_FILE_NAME(C8-POS)=0055_KAH_Portal_LIP-Metro_29_CP.raw; RAW_FILE_NAME(C18-NEG)=0055_KAH_Portal_FFA-Metro_29_CP.raw
SUBJECT_SAMPLE_FACTORS           	-	Metro_30_CP	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Met | Injection order:38	RAW_FILE_NAME(HILIC-POS)=0037_KAH_Portal_HIL-Metro_30_CP.raw; RAW_FILE_NAME(HILIC-NEG)=0037_KAH_Portal_CMH_Metro_30_CP.raw; RAW_FILE_NAME(C8-POS)=0037_KAH_Portal_LIP-Metro_30_CP.raw; RAW_FILE_NAME(C18-NEG)=Insufficient sample for analysis
SUBJECT_SAMPLE_FACTORS           	-	Metro_31_CP	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Met | Injection order:43	RAW_FILE_NAME(HILIC-POS)=0042_KAH_Portal_HIL-Metro_31_CP.raw; RAW_FILE_NAME(HILIC-NEG)=0042_KAH_Portal_CMH_Metro_31_CP.raw; RAW_FILE_NAME(C8-POS)=0042_KAH_Portal_LIP-Metro_31_CP.raw; RAW_FILE_NAME(C18-NEG)=0042_KAH_Portal_FFA-Metro_31_CP.raw
SUBJECT_SAMPLE_FACTORS           	-	Metro_32_CP	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Met | Injection order:53	RAW_FILE_NAME(HILIC-POS)=0053_KAH_Portal_HIL-Metro_32_CP.raw; RAW_FILE_NAME(HILIC-NEG)=0053_KAH_Portal_CMH_Metro_32_CP.raw; RAW_FILE_NAME(C8-POS)=0053_KAH_Portal_LIP-Metro_32_CP.raw; RAW_FILE_NAME(C18-NEG)=0053_KAH_Portal_FFA-Metro_32_CP.raw
SUBJECT_SAMPLE_FACTORS           	-	Chow_1_PVP	Sample source:Portal Vein Plasma | Diet:Chow | Antibiotic:- | Injection order:29	RAW_FILE_NAME(HILIC-POS)=0028_KAH_Portal_HIL-Chow_1_PVP.raw; RAW_FILE_NAME(HILIC-NEG)=0028_KAH_Portal_CMH_Chow_1_PVP.raw; RAW_FILE_NAME(C8-POS)=0028_KAH_Portal_LIP-Chow_1_PVP.raw; RAW_FILE_NAME(C18-NEG)=0028_KAH_Portal_FFA-Chow_1_PVP.raw
SUBJECT_SAMPLE_FACTORS           	-	Chow_2_PVP	Sample source:Portal Vein Plasma | Diet:Chow | Antibiotic:- | Injection order:5	RAW_FILE_NAME(HILIC-POS)=0003_KAH_Portal_HIL-Chow_2_PVP.raw; RAW_FILE_NAME(HILIC-NEG)=0003_KAH_Portal_CMH_Chow_2_PVP.raw; RAW_FILE_NAME(C8-POS)=Insufficient sample for analysis; RAW_FILE_NAME(C18-NEG)=Insufficient sample for analysis
SUBJECT_SAMPLE_FACTORS           	-	Chow_3_PVP	Sample source:Portal Vein Plasma | Diet:Chow | Antibiotic:- | Injection order:13	RAW_FILE_NAME(HILIC-POS)=0012_KAH_Portal_HIL-Chow_3_PVP.raw; RAW_FILE_NAME(HILIC-NEG)=0012_KAH_Portal_CMH_Chow_3_PVP.raw; RAW_FILE_NAME(C8-POS)=0012_KAH_Portal_LIP-Chow_3_PVP.raw; RAW_FILE_NAME(C18-NEG)=Insufficient sample for analysis
SUBJECT_SAMPLE_FACTORS           	-	Chow_4_PVP	Sample source:Portal Vein Plasma | Diet:Chow | Antibiotic:- | Injection order:33	RAW_FILE_NAME(HILIC-POS)=0032_KAH_Portal_HIL-Chow_4_PVP.raw; RAW_FILE_NAME(HILIC-NEG)=0032_KAH_Portal_CMH_Chow_4_PVP.raw; RAW_FILE_NAME(C8-POS)=0032_KAH_Portal_LIP-Chow_4_PVP.raw; RAW_FILE_NAME(C18-NEG)=0032_KAH_Portal_FFA-Chow_4_PVP.raw
SUBJECT_SAMPLE_FACTORS           	-	Chow_5_PVP	Sample source:Portal Vein Plasma | Diet:Chow | Antibiotic:- | Injection order:25	RAW_FILE_NAME(HILIC-POS)=0024_KAH_Portal_HIL-Chow_5_PVP.raw; RAW_FILE_NAME(HILIC-NEG)=0024_KAH_Portal_CMH_Chow_5_PVP.raw; RAW_FILE_NAME(C8-POS)=Insufficient sample for analysis; RAW_FILE_NAME(C18-NEG)=Insufficient sample for analysis
SUBJECT_SAMPLE_FACTORS           	-	Chow_6_PVP	Sample source:Portal Vein Plasma | Diet:Chow | Antibiotic:- | Injection order:32	RAW_FILE_NAME(HILIC-POS)=0031_KAH_Portal_HIL-Chow_6_PVP.raw; RAW_FILE_NAME(HILIC-NEG)=0031_KAH_Portal_CMH_Chow_6_PVP.raw; RAW_FILE_NAME(C8-POS)=0031_KAH_Portal_LIP-Chow_6_PVP.raw; RAW_FILE_NAME(C18-NEG)=0031_KAH_Portal_FFA-Chow_6_PVP.raw
SUBJECT_SAMPLE_FACTORS           	-	Chow_7_PVP	Sample source:Portal Vein Plasma | Diet:Chow | Antibiotic:- | Injection order:30	RAW_FILE_NAME(HILIC-POS)=0029_KAH_Portal_HIL-Chow_7_PVP.raw; RAW_FILE_NAME(HILIC-NEG)=0029_KAH_Portal_CMH_Chow_7_PVP.raw; RAW_FILE_NAME(C8-POS)=0029_KAH_Portal_LIP-Chow_7_PVP.raw; RAW_FILE_NAME(C18-NEG)=0029_KAH_Portal_FFA-Chow_7_PVP.raw
SUBJECT_SAMPLE_FACTORS           	-	Chow_8_PVP	Sample source:Portal Vein Plasma | Diet:Chow | Antibiotic:- | Injection order:10	RAW_FILE_NAME(HILIC-POS)=0009_KAH_Portal_HIL-Chow_8_PVP.raw; RAW_FILE_NAME(HILIC-NEG)=0009_KAH_Portal_CMH_Chow_8_PVP.raw; RAW_FILE_NAME(C8-POS)=0009_KAH_Portal_LIP-Chow_8_PVP.raw; RAW_FILE_NAME(C18-NEG)=0009_KAH_Portal_FFA-Chow_8_PVP.raw
SUBJECT_SAMPLE_FACTORS           	-	HFD_9_PVP	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:- | Injection order:8	RAW_FILE_NAME(HILIC-POS)=0006_KAH_Portal_HIL-HFD_9_PVP.raw; RAW_FILE_NAME(HILIC-NEG)=0006_KAH_Portal_CMH_HFD_9_PVP.raw; RAW_FILE_NAME(C8-POS)=0006_KAH_Portal_LIP-HFD_9_PVP.raw; RAW_FILE_NAME(C18-NEG)=Insufficient sample for analysis
SUBJECT_SAMPLE_FACTORS           	-	HFD_10_PVP	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:- | Injection order:4	RAW_FILE_NAME(HILIC-POS)=0002_KAH_Portal_HIL-HFD_10_PVP.raw; RAW_FILE_NAME(HILIC-NEG)=0002_KAH_Portal_CMH_HFD_10_PVP.raw; RAW_FILE_NAME(C8-POS)=0002_KAH_Portal_LIP-HFD_10_PVP; RAW_FILE_NAME(C18-NEG)=Insufficient sample for analysis
SUBJECT_SAMPLE_FACTORS           	-	HFD_11_PVP	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:- | Injection order:26	RAW_FILE_NAME(HILIC-POS)=0025_KAH_Portal_HIL-HFD_11_PVP.raw; RAW_FILE_NAME(HILIC-NEG)=0025_KAH_Portal_CMH_HFD_11_PVP.raw; RAW_FILE_NAME(C8-POS)=0025_KAH_Portal_LIP-HFD_11_PVP.raw; RAW_FILE_NAME(C18-NEG)=0025_KAH_Portal_FFA-HFD_11_PVP.raw
SUBJECT_SAMPLE_FACTORS           	-	HFD_12_PVP	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:- | Injection order:3	RAW_FILE_NAME(HILIC-POS)=0001_KAH_Portal_HIL-HFD_12_PVP.raw; RAW_FILE_NAME(HILIC-NEG)=Insufficient sample for analysis; RAW_FILE_NAME(C8-POS)=Insufficient sample for analysis; RAW_FILE_NAME(C18-NEG)=Insufficient sample for analysis
SUBJECT_SAMPLE_FACTORS           	-	HFD_13_PVP	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:- | Injection order:14	RAW_FILE_NAME(HILIC-POS)=0013_KAH_Portal_HIL-HFD_13_PVP.raw; RAW_FILE_NAME(HILIC-NEG)=0013_KAH_Portal_CMH_HFD_13_PVP.raw; RAW_FILE_NAME(C8-POS)=0013_KAH_Portal_LIP-HFD_13_PVP.raw; RAW_FILE_NAME(C18-NEG)=0013_KAH_Portal_FFA-HFD_13_PVP.raw
SUBJECT_SAMPLE_FACTORS           	-	HFD_14_PVP	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:- | Injection order:20	RAW_FILE_NAME(HILIC-POS)=0019_KAH_Portal_HIL-HFD_14_PVP.raw; RAW_FILE_NAME(HILIC-NEG)=0019_KAH_Portal_CMH_HFD_14_PVP.raw; RAW_FILE_NAME(C8-POS)=0019_KAH_Portal_LIP-HFD_14_PVP.raw; RAW_FILE_NAME(C18-NEG)=0019_KAH_Portal_FFA-HFD_14_PVP.raw
SUBJECT_SAMPLE_FACTORS           	-	HFD_15_PVP	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:- | Injection order:31	RAW_FILE_NAME(HILIC-POS)=0030_KAH_Portal_HIL-HFD_15_PVP.raw; RAW_FILE_NAME(HILIC-NEG)=0030_KAH_Portal_CMH_HFD_15_PVP.raw; RAW_FILE_NAME(C8-POS)=0030_KAH_Portal_LIP-HFD_15_PVP.raw; RAW_FILE_NAME(C18-NEG)=0030_KAH_Portal_FFA-HFD_15_PVP.raw
SUBJECT_SAMPLE_FACTORS           	-	HFD_16_PVP	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:- | Injection order:9	RAW_FILE_NAME(HILIC-POS)=0008_KAH_Portal_HIL-HFD_16_PVP.raw; RAW_FILE_NAME(HILIC-NEG)=0008_KAH_Portal_CMH_HFD_16_PVP.raw; RAW_FILE_NAME(C8-POS)=0008_KAH_Portal_LIP-HFD_16_PVP.raw; RAW_FILE_NAME(C18-NEG)=0008_KAH_Portal_FFA-HFD_16_PVP.raw
SUBJECT_SAMPLE_FACTORS           	-	Vanco_17_PVP	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:16	RAW_FILE_NAME(HILIC-POS)=0015_KAH_Portal_HIL-Vanco_17_PVP.raw; RAW_FILE_NAME(HILIC-NEG)=0015_KAH_Portal_CMH_Vanco_17_PVP.raw; RAW_FILE_NAME(C8-POS)=0015_KAH_Portal_LIP-Vanco_17_PVP.raw; RAW_FILE_NAME(C18-NEG)=Insufficient sample for analysis
SUBJECT_SAMPLE_FACTORS           	-	Vanco_18_PVP	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:6	RAW_FILE_NAME(HILIC-POS)=0004_KAH_Portal_HIL-Vanco_18_PVP.raw; RAW_FILE_NAME(HILIC-NEG)=0004_KAH_Portal_CMH_Vanco_18_PVP.raw; RAW_FILE_NAME(C8-POS)=0004_KAH_Portal_LIP-Vanco_18_PVP.raw; RAW_FILE_NAME(C18-NEG)=0004_KAH_Portal_FFA-Vanco_18_PVP.raw
SUBJECT_SAMPLE_FACTORS           	-	Vanco_20_PVP	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:19	RAW_FILE_NAME(HILIC-POS)=0018_KAH_Portal_HIL-Vanco_20_PVP.raw; RAW_FILE_NAME(HILIC-NEG)=0018_KAH_Portal_CMH_Vanco_20_PVP.raw; RAW_FILE_NAME(C8-POS)=0018_KAH_Portal_LIP-Vanco_20_PVP.raw; RAW_FILE_NAME(C18-NEG)=Insufficient sample for analysis
SUBJECT_SAMPLE_FACTORS           	-	Vanco_21_PVP	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:12	RAW_FILE_NAME(HILIC-POS)=0011_KAH_Portal_HIL-Vanco_21_PVP.raw; RAW_FILE_NAME(HILIC-NEG)=0011_KAH_Portal_CMH_Vanco_21_PVP.raw; RAW_FILE_NAME(C8-POS)=0011_KAH_Portal_LIP-Vanco_21_PVP.raw; RAW_FILE_NAME(C18-NEG)=0011_KAH_Portal_FFA-Vanco_21_PVP.raw
SUBJECT_SAMPLE_FACTORS           	-	Vanco_22_PVP	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:28	RAW_FILE_NAME(HILIC-POS)=0027_KAH_Portal_HIL-Vanco_22_PVP.raw; RAW_FILE_NAME(HILIC-NEG)=0027_KAH_Portal_CMH_Vanco_22_PVP.raw; RAW_FILE_NAME(C8-POS)=0027_KAH_Portal_LIP-Vanco_22_PVP.raw; RAW_FILE_NAME(C18-NEG)=0027_KAH_Portal_FFA-Vanco_22_PVP.raw
SUBJECT_SAMPLE_FACTORS           	-	Vanco_23_PVP	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:17	RAW_FILE_NAME(HILIC-POS)=0016_KAH_Portal_HIL-Vanco_23_PVP.raw; RAW_FILE_NAME(HILIC-NEG)=0016_KAH_Portal_CMH_Vanco_23_PVP.raw; RAW_FILE_NAME(C8-POS)=0016_KAH_Portal_LIP-Vanco_23_PVP.raw; RAW_FILE_NAME(C18-NEG)=0016_KAH_Portal_FFA-Vanco_23_PVP.raw
SUBJECT_SAMPLE_FACTORS           	-	Vanco_24_PVP	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:23	RAW_FILE_NAME(HILIC-POS)=0022_KAH_Portal_HIL-Vanco_24_PVP.raw; RAW_FILE_NAME(HILIC-NEG)=0022_KAH_Portal_CMH_Vanco_24_PVP.raw; RAW_FILE_NAME(C8-POS)=0022_KAH_Portal_LIP-Vanco_24_PVP.raw; RAW_FILE_NAME(C18-NEG)=0022_KAH_Portal_FFA-Vanco_24_PVP.raw
SUBJECT_SAMPLE_FACTORS           	-	Metro_25_PVP	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Met | Injection order:15	RAW_FILE_NAME(HILIC-POS)=0014_KAH_Portal_HIL-Metro_25_PVP.raw; RAW_FILE_NAME(HILIC-NEG)=Insufficient sample for analysis; RAW_FILE_NAME(C8-POS)=0014_KAH_Portal_LIP-Metro_25_PVP.raw; RAW_FILE_NAME(C18-NEG)=Insufficient sample for analysis
SUBJECT_SAMPLE_FACTORS           	-	Metro_26_PVP	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Met | Injection order:21	RAW_FILE_NAME(HILIC-POS)=0020_KAH_Portal_HIL-Metro_26_PVP.raw; RAW_FILE_NAME(HILIC-NEG)=0020_KAH_Portal_CMH_Metro_26_PVP.raw; RAW_FILE_NAME(C8-POS)=0020_KAH_Portal_LIP-Metro_26_PVP.raw; RAW_FILE_NAME(C18-NEG)=Insufficient sample for analysis
SUBJECT_SAMPLE_FACTORS           	-	Metro_27_PVP	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Met | Injection order:18	RAW_FILE_NAME(HILIC-POS)=0017_KAH_Portal_HIL-Metro_27_PVP.raw; RAW_FILE_NAME(HILIC-NEG)=0017_KAH_Portal_CMH_Metro_27_PVP.raw; RAW_FILE_NAME(C8-POS)=0017_KAH_Portal_LIP-Metro_27_PVP.raw; RAW_FILE_NAME(C18-NEG)=0017_KAH_Portal_FFA-Metro_27_PVP.raw
SUBJECT_SAMPLE_FACTORS           	-	Metro_28_PVP	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Met | Injection order:27	RAW_FILE_NAME(HILIC-POS)=0026_KAH_Portal_HIL-Metro_28_PVP.raw; RAW_FILE_NAME(HILIC-NEG)=0026_KAH_Portal_CMH_Metro_28_PVP.raw; RAW_FILE_NAME(C8-POS)=0026_KAH_Portal_LIP-Metro_28_PVP.raw; RAW_FILE_NAME(C18-NEG)=0026_KAH_Portal_FFA-Metro_28_PVP.raw
SUBJECT_SAMPLE_FACTORS           	-	Metro_29_PVP	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Met | Injection order:24	RAW_FILE_NAME(HILIC-POS)=0023_KAH_Portal_HIL-Metro_29_PVP.raw; RAW_FILE_NAME(HILIC-NEG)=0023_KAH_Portal_CMH_Metro_29_PVP.raw; RAW_FILE_NAME(C8-POS)=0023_KAH_Portal_LIP-Metro_29_PVP.raw; RAW_FILE_NAME(C18-NEG)=0023_KAH_Portal_FFA-Metro_29_PVP.raw
SUBJECT_SAMPLE_FACTORS           	-	Metro_30_PVP	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Met | Injection order:7	RAW_FILE_NAME(HILIC-POS)=0005_KAH_Portal_HIL-Metro_30_PVP.raw; RAW_FILE_NAME(HILIC-NEG)=0005_KAH_Portal_CMH_Metro_30_PVP.raw; RAW_FILE_NAME(C8-POS)=0005_KAH_Portal_LIP-Metro_30_PVP.raw; RAW_FILE_NAME(C18-NEG)=0005_KAH_Portal_FFA-Metro_30_PVP.raw
SUBJECT_SAMPLE_FACTORS           	-	Metro_31_PVP	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Met | Injection order:11	RAW_FILE_NAME(HILIC-POS)=0010_KAH_Portal_HIL-Metro_31_PVP.raw; RAW_FILE_NAME(HILIC-NEG)=0010_KAH_Portal_CMH_Metro_31_PVP.raw; RAW_FILE_NAME(C8-POS)=0010_KAH_Portal_LIP-Metro_31_PVP.raw; RAW_FILE_NAME(C18-NEG)=0010_KAH_Portal_FFA-Metro_31_PVP.raw
SUBJECT_SAMPLE_FACTORS           	-	Metro_32_PVP	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Met | Injection order:22	RAW_FILE_NAME(HILIC-POS)=0021_KAH_Portal_HIL-Metro_32_PVP.raw; RAW_FILE_NAME(HILIC-NEG)=0021_KAH_Portal_CMH_Metro_32_PVP.raw; RAW_FILE_NAME(C8-POS)=0021_KAH_Portal_LIP-Metro_32_PVP.raw; RAW_FILE_NAME(C18-NEG)=0021_KAH_Portal_FFA-Metro_32_PVP.raw
#COLLECTION
CO:COLLECTION_SUMMARY            	At the end of the 18 week Antibiotic and diet treatment, animals (n = 6) for
CO:COLLECTION_SUMMARY            	each genotype were fasted for 2 hours, anesthetized with Avertin (100 ul per 10
CO:COLLECTION_SUMMARY            	g of BW), after which cecal contents, intestinal and liver biopsies, and portal
CO:COLLECTION_SUMMARY            	and cardiac blood were collected. All experiments were approved by the IACUC of
CO:COLLECTION_SUMMARY            	the Joslin Diabetes Center and were in accordance with NIH guidelines.
CO:SAMPLE_TYPE                   	Blood (plasma)
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	Five-week-old mice were randomized according to body weight and housed 4 per
TR:TREATMENT_SUMMARY             	cage. After one week of acclimation, the mice were divided into 4 groups: two
TR:TREATMENT_SUMMARY             	groups received normal autoclaved drinking water, one received water containing
TR:TREATMENT_SUMMARY             	vancomycin (1g/L, sc-224363A, Santa Cruz) and the fourth received water
TR:TREATMENT_SUMMARY             	containing metronidazole (1g/L, M3761-25G, Sigma). Drinking water solutions were
TR:TREATMENT_SUMMARY             	prepared and changed weekly. After one week, one group of mice on water
TR:TREATMENT_SUMMARY             	continued on the regular chow diet (Mouse Diet 9F 5020, PharmaServ) while the
TR:TREATMENT_SUMMARY             	other three groups, one on plain water and the two on antibiotics, were started
TR:TREATMENT_SUMMARY             	on a high fat diet containing 60% fat by calories (HFD, D12492, Research Diets).
TR:TREATMENT_SUMMARY             	All mice continued these diets from 7 to 18 weeks of age.
TR:TREATMENT_COMPOUND            	Vancomycin (1g/L, sc-224363A, Santa Cruz) or Metronidazole (1g/L, M3761-25G,
TR:TREATMENT_COMPOUND            	Sigma)
TR:ANIMAL_ENDP_EUTHANASIA        	Cardiac Puncture Plasma, Portal Vein Plasma
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Plasma samples were profiled in each LC-MS method as follows: - HILIC-pos:
SP:SAMPLEPREP_SUMMARY            	Plasma samples (10 μL) were extracted with the addition of nine volumes of
SP:SAMPLEPREP_SUMMARY            	74.9:24.9:0.2 v/v/v acetonitrile/methanol/formic acid containing stable
SP:SAMPLEPREP_SUMMARY            	isotope-labeled internal standards (valine-d8, Isotec; and phenylalanine-d8,
SP:SAMPLEPREP_SUMMARY            	Cambridge Isotope Laboratories). The samples were centrifuged (10 min, 9,000g,
SP:SAMPLEPREP_SUMMARY            	4°C), and the supernatants (10 μL) injected directly onto column. - C8-pos:
SP:SAMPLEPREP_SUMMARY            	Samples (10 μL) were extracted using 190 μL 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, 9,000g,
SP:SAMPLEPREP_SUMMARY            	ambient temperature), supernatants (2 μL) were injected directly onto column. -
SP:SAMPLEPREP_SUMMARY            	C18-neg: Samples (30 μL) were extracted using 90 μl methanol containing
SP:SAMPLEPREP_SUMMARY            	15R-15-methyl Prostaglandin A2,15R-15-methyl Prostaglandin F2α, 15S-15-methyl
SP:SAMPLEPREP_SUMMARY            	Prostaglandin D2, 15S-15-methyl Prostaglandin E1, and 15S-15-methyl
SP:SAMPLEPREP_SUMMARY            	Prostaglandin E2 as internal standards (Cayman Chemical Co.) and centrifuged (10
SP:SAMPLEPREP_SUMMARY            	min, 9,000g, 4°C). The supernatants (10 μL) were injected onto column. -
SP:SAMPLEPREP_SUMMARY            	HILIC-neg: Samples (30 μL) were extracted with the addition of four volumes of
SP:SAMPLEPREP_SUMMARY            	80% methanol containing inosine-15N4, thymine-d4 and glycocholate-d4 internal
SP:SAMPLEPREP_SUMMARY            	standards (Cambridge Isotope Laboratories). The samples were centrifuged (10
SP:SAMPLEPREP_SUMMARY            	min, 9,000g, 4°C) and the supernatants 10 μL) were injected directly onto
SP:SAMPLEPREP_SUMMARY            	column.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Shimadzu Nexera X2
CH:COLUMN_NAME                   	Waters ACQUITY UPLC BEH C18 (150 x 2.1mm,1.7um)
CH:SOLVENT_A                     	100% Water; 0.01% Formic acid
CH:SOLVENT_B                     	100% Acetonitrile; 0.01% Acetic acid
CH:FLOW_GRADIENT                 	The column was eluted isocratically at 450 μL/min with 20% mobile phase A for
CH:FLOW_GRADIENT                 	3 minutes. A linear gradient was then applied to reach 100% mobile phase B over
CH:FLOW_GRADIENT                 	12 minutes, followed by a 4.5-minute hold at 100% mobile phase B. The column was
CH:FLOW_GRADIENT                 	re-equilibrated with 20% mobile phase A for 7 minutes. MS acquisition stopped at
CH:FLOW_GRADIENT                 	20 minutes.
CH:FLOW_RATE                     	450 µL/min
CH:COLUMN_TEMPERATURE            	45°C
CH:INTERNAL_STANDARD             	50ng/mL 15-methyl PGE1, 15-methyl PGF2a, 15-methyl PGA2, 15-methyl PGD2,
CH:INTERNAL_STANDARD             	15-methyl PGE2 (Cayman)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Raw data were processed using TraceFinder 3.3 software (Thermo Fisher
MS:MS_COMMENTS                   	Scientific; Waltham, MA) and Progenesis QI (Nonlinear Dynamics; Newcastle upon
MS:MS_COMMENTS                   	Tyne, UK). Metabolite identities were confirmed using authentic reference
MS:MS_COMMENTS                   	standards or reference samples.
MS:MS_RESULTS_FILE               	ST004133_AN006853_Results.txt	UNITS:Abudances	Has m/z:Yes	Has RT:Yes	RT units:Minutes
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Abudances
MS_METABOLITE_DATA_START
Samples	Chow_1_CP	Chow_2_CP	Chow_3_CP	Chow_4_CP	Chow_5_CP	Chow_6_CP	Chow_7_CP	Chow_8_CP	HFD_9_CP	HFD_10_CP	HFD_11_CP	HFD_12_CP	HFD_13_CP	HFD_14_CP	HFD_15_CP	HFD_16_CP	Vanco_17_CP	Vanco_18_CP	Vanco_19_CP	Vanco_21_CP	Vanco_22_CP	Vanco_23_CP	Vanco_24_CP	Metro_25_CP	Metro_26_CP	Metro_27_CP	Metro_28_CP	Metro_29_CP	Metro_31_CP	Metro_32_CP	Chow_1_PVP	Chow_4_PVP	Chow_6_PVP	Chow_7_PVP	Chow_8_PVP	HFD_11_PVP	HFD_13_PVP	HFD_14_PVP	HFD_15_PVP	HFD_16_PVP	Vanco_18_PVP	Vanco_21_PVP	Vanco_22_PVP	Vanco_23_PVP	Vanco_24_PVP	Metro_26_PVP	Metro_27_PVP	Metro_28_PVP	Metro_29_PVP	Metro_30_PVP	Metro_31_PVP	Metro_32_PVP
Factors	Sample source:Cardiac Puncture Plasma | Diet:Chow | Antibiotic:- | Injection order:60	Sample source:Cardiac Puncture Plasma | Diet:Chow | Antibiotic:- | Injection order:36	Sample source:Cardiac Puncture Plasma | Diet:Chow | Antibiotic:- | Injection order:45	Sample source:Cardiac Puncture Plasma | Diet:Chow | Antibiotic:- | Injection order:64	Sample source:Cardiac Puncture Plasma | Diet:Chow | Antibiotic:- | Injection order:56	Sample source:Cardiac Puncture Plasma | Diet:Chow | Antibiotic:- | Injection order:63	Sample source:Cardiac Puncture Plasma | Diet:Chow | Antibiotic:- | Injection order:61	Sample source:Cardiac Puncture Plasma | Diet:Chow | Antibiotic:- | Injection order:42	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:- | Injection order:39	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:- | Injection order:35	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:- | Injection order:57	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:- | Injection order:34	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:- | Injection order:46	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:- | Injection order:51	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:- | Injection order:62	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:- | Injection order:41	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:48	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:37	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:40	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:44	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:59	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:49	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:54	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Met | Injection order:47	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Met | Injection order:52	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Met | Injection order:50	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Met | Injection order:58	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Met | Injection order:55	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Met | Injection order:43	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Met | Injection order:53	Sample source:Portal Vein Plasma | Diet:Chow | Antibiotic:- | Injection order:29	Sample source:Portal Vein Plasma | Diet:Chow | Antibiotic:- | Injection order:33	Sample source:Portal Vein Plasma | Diet:Chow | Antibiotic:- | Injection order:32	Sample source:Portal Vein Plasma | Diet:Chow | Antibiotic:- | Injection order:30	Sample source:Portal Vein Plasma | Diet:Chow | Antibiotic:- | Injection order:10	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:- | Injection order:26	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:- | Injection order:14	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:- | Injection order:20	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:- | Injection order:31	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:- | Injection order:9	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:6	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:12	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:28	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:17	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:23	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Met | Injection order:21	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Met | Injection order:18	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Met | Injection order:27	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Met | Injection order:24	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Met | Injection order:7	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Met | Injection order:11	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Met | Injection order:22
15R-15-methyl PGA2	248414	241163	250612	242921	243291	249754	246712	247497	240441	239095	248025	250915	254574	238118	245843	240762	241952	252429	238709	241225	244393	255473	253588	250618	259059	243306	244284	246372	253533	249369	237480	258348	257432	258288	240055	241381	255002	251928	244239	243997	248668	236605	244723	253535	243677		257957	228421	256892	248840	248608	238396
15S-15-methyl PGD2	79721	84567	82356	75288	87106	76275	83723	82555	83338	83996	81881	85991	82229	84362	81803	82148	84343	88504	82875	88706	81217	83843	79190	82432	85542	85540	76764	84358	81602	83872	82840	84431	85064	89534	87098	87741	88434	89209	82351	93268	89044	97065	87859	90144	82735		84164	87747	85283	94549	85935	81609
15S-15-methyl PGE1	230532	243997	227376	232662	243182	217554	234950	234676	215989	235705	229114	226667	216985	230094	235128	226054	226278	242728	237332	232403	239839	226106	238906	235667	234538	214549	211374	236208	223902	232872	212765	251871	239611	244629	223557	237366	216191	218256	225507	231896	217873	220244	232493	243027	234026		221925	215766	239697	237949	226583	230459
15S-15-methyl PGE2	259411	279135	273087	257462	272138	271004	263465	267654	270879	269182	268219	270973	281680	259866	262364	266125	259982	271909	271557	273806	252987	262164	279605	290525	261411	272159	273243	289102	264857	282432	257996	271391	262686	275749	275535	266383	258372	273002	270209	277744	270342	268967	276909	265853	267533		264315	258611	266577	282955	272678	272990
15R-15-methyl PGF2a	443678	452903	427323	400369	475256	420169	418662	404054	414847	412751	425344	419899	412378	400021	424695	417426	396177	435946	427879	444557	422314	424319	412942	442251	441949	428369	420562	433533	415001	415157	412054	418681	425093	447313	399801	418575	404326	404076	404254	406017	432289	398862	446858	408149	440721		443138	407497	402041	414979	415591	400323
9.10-diHOME	3272	3274	3005	3490	3070	3330	2655	3381	3604	2899	3408	3134	2407	3358	2150	3167	3042	3351	3095	3101	2370	2605	3199	3083	2839	2508	2961	3217	3529	2625	2595	3672	3212	2734	2478	2502	2632	3213	2926	2790	2732	2752	3125	3090	2647		3072	2363	2464	2242	3369	3040
13-HODE	27426	66693	19071	80467	23598	21697	17036	41382	43456	19063	25875	13193	46820	26691	22790	19196	35815	77092	35662	13724	24236	15789	34781	32340	41499	37621	48784	38929	24957	13613	20173	33629	14376	38313	36322	22857	12487	27709	17535	26871	32090	14779	47829	15330	27962		62725	34769	39784	35709	45799	15371
10-HDoHE/14-HDoHE	24945	97976	17148	14290	7677	41667	8282	127257	46656	4071	13694		15477	34317	35799	18417	13898	83392	120865	6912	7440	29848	12298	18686	85816	10202	39796	9952	37304	17933	31362	13530	22916	22545	20749	21134	13141	18620	6380	4633	28258	3560	7269	8258	4909		34122	12606	32511	16935	5813	3605
16-HDoHE/17-HDoHE	1955	2031	416	1492		214	434	1872	257	85			259		273		527	9161	329		184		184	1084	2357	895	3938	685	168					1028	198	157											1227			105		
20-HDoHE	65319	34644	35259	26132	11642	22536	47367	47152		9446	15264	12810	7825	5506	10958	5800	89876	42113	20623		9014		8912		14013	44288	19692		16493		31097		15540			14572							5962	10944			10347					
5-HETE	1537	3856	1258	63	571	1977	731	2737	4231	979	2181	59	1819	3193	4213	2857	2163	5656	7642	696	827	3960	1706	1777	6857	2084	2923	756	4092	3144	1756	61	995	173	462	927	184	424			1514	249	461		758		2307	209	1677	417	66	54
11-HETE	698	3030	1159	484	301	752	349	6382	5763	564	2768	117	3117	4532	1956	927	4379	15116	4875	893	1176	3340	3763	5356	8314	2770	4568	1752	3475	2000	2273	111	1002	410	417	1021	874	1193	1018	642	2492	159	1065	436	126		3723	714	2470	1385	84	674
12-HETE/8-HETE	95681	868808	265390	153229	161116	485598	88665	1797086	1794344	97043	513058	31055	641526	1085422	843265	577731	261164	2568841	2194596	229884	254169	1082521	636626	935796	2138889	198938	950402	316700	1185311	959731	741282	49329	242337	137650	109799	345840	244562	251356	94503	79124	402655	47819	88817	183156	102817		405878	157295	640097	222926	129625	83057
15-HETE	1919	2989	1838	2482	735	1101	1479	4929	5426	2144	4209	1026	3454	3742	2454	1336	11236	20388	4834	2794	2459	2762	5899	5822	8930	7453	5722	2639	3992	2140	2743	533	1249	2071	692	2530	1776	2055	530	738	2736	383	2034	1599	1223		8713	1428	2968	2388	591	1186
11-HEPE	835554	4570869	864174	490541	611117	2342079	360617	8555334	1058398	30664	297456		318681		500392	298593	256698	1833063	2095158	126644	105413	608202	273020	325418	1581476	134210	396165	98799	565427	265877	2038120	519824	1216554	733563	1058891	467311	282126	415155	109059	54215	640589	52289	114675	184086	74345		672705	147084	639381	428938	107318	12763
12-HEPE/8-HEPE	19499	106821	19269	10218	13427	56267	7096	196223	23807		5597		5702	14474	10236	5493	4851	40930	46684	1943	1497	12676	4916	5941	36330	2176	8518	1431	11667	5059	46931	10791	28322	15841	24282	9428	5284	8108	1674	693	14010	521	1809	3134	903		14315	2315	14263	8028	1670	78
levulinate	43711	44055	52105	75800	54578	75670	57331	98577	64846	44408	53438	71970	85057	76804	81437	85491	50593	63743	54439	65973	64742	74625	81723	47107	42572	60031	68036	74045	87453	74086	29650	31069	34414	34057	99621	32170	31884	90681	77079	89355	74583	88760	94930	38777	98634		85652	94059	95341	79973	82559	99399
hydrocinnamate	8508	9419	10716	5933	830	718	614	679	921	721	774	618	804	647	661	715	590	812	754	634	788	581	507	674	700	751	752	850	805	707	17460	8503	871	1104	1026	1000	817	828	579	632	818	821	759	492	498		604	660	819	721	684	549
2-aminooctanoate	420082	384642	354443	222065	459781	442405	299814	434447	645462	536322	6e+05	358376	296762	275870	346877	271057	478852		413416		302052	311025	232549	463156	568620	528681	345845	422414	412806	380905	332444	180971	285397	266373		473666	208314	191694	286328	228598	329649	172911	221167	181309	118535		442018		285637	220749	308676	267648
2-hydroxyoctanoate	7094	7242	7471	5940	6935	7771	6279	7966	7686	6270	7075	6046	6032	5905	5216	6463	6026	7236	6768	5774	5591	5337	5483	7703	6449	6505	5965	7847	6664	6671	7220	5902	6935	6048	7802	7665	6373	6064	5689	6739	7377	6058	5908	5416	5228		6570	6138	6915	6336	6781	6999
3-hydroxyoctanoate	8022	10321	6788	5137	5538	8426	6808	8788	24693	20234	28459	9283	18898	29680	9262	13769	19197	29496	25197	17408	27089	23143	16620	13248	24428	25586	18441	9165	15221	11844	5340	5732	6457	6985	14891	21894	13172	30869	14490	18325	26552	19250	23482	17091	20807		27866	19835	14119	23764	17827	13281
caprate	9410	11017	9337	8132	8551	9306	9076	9289	10223	10139	10784	8935	9430	9499	8487	8509	10756	11167	9660	8898	9915	9243	9317	10003	10915	10699	9506	9634	9734	8974	9551	8361	8826	9109	8138	9197	8118	9474	9114	8523	10032	8023	9646	8335	8848		9341	9930	10129	9121	8953	9221
indoleacetate	59294	76837	65356	75900	133207	151773	87646	126775	43668	26307	29366	30773	29082	17477	12954	40833	33652	52118	47355	34616	26478	22771	38612	64103	103049	56826	70448	17093	16444	34347	108128	132817	263385	127686	225866	33373	58908	49756		52302	58557	70306	21028	38782	54598		54035	92339	30332	32482	15755	20805
3-hydroxydecanoate	11458	14116	7614	4388	5415	9366	7536	9124	36213	37401	43978	10105	22547	42439	10116	13262	34391	48753	33864	16705	44108	28241	20546	17089	43655	38136	21882	10164	18922	12372	4131	3745	6112	4860	12627	23712	10154	30155	10893	13840	33424	15746	24685	20301	18702		32665	18147	14286	21105	14521	10479
5-dodecenoate	8712	9384	8223	5062	2699	6146	5768	6040	32931	37167	53870	17792	12307	13023	20424	15579	45236	41440	39307	16587	20908	25258	29191	47919	45110	60626	30544	20699	27220	32078	7512	5927	5275	4828	5196	54261	13370	11965	18363	13908	37388	12515	17694	23780	26972		53690	28585	17254	19139	23595	29430
dodecanoate	45338	54711	39931	31889	33884	36895	44485	36978	45892	49566	48996	33663	43108	38976	35098	32139	53256	53475	43891	35992	48659	41495	40334	44580	54797	55319	38918	42029	40349	40045	32236	29690	31613	31278	28131	33107	28152	36515	31701	30649	36376	27330	37627	33388	34307		42499	33986	36068	31934	34330	31315
undecanedionate	340924	325878	331412	341242	321134	310948	316636	306850	373452	304104	335895	332103	348536	381786	299850	310995	348457	372356	344764	327169	332799	330096	323833	396221	327584	323158	353956	338017	321510	311975	438068	414794	359825	358054	307064	388348	428861	449928	373104	312795	389004	387855	362816	383864	290677		360864	328417	361558	337917	302826	302793
myristoleate	28414	89757	28944	9686	17617	20074	19522	19609	29162	29566	29132	7468	16048	12579	8174	4851	50989	30844	22821	5140	21072	15283	13684	34199	39950	33914	9553	6267	12439	7140	6154	2858	4031	3253	8853	8644	1529	6397	5488	2662	14942	2722	10520	2072	5995		21560	4397	3499	6249	7851	3211
myristate	459789	870703	403664	283867	327628	344154	318528	337024	534105	489987	483842	276901	379260	306551	259126	237521	753155	506754	409844	233211	477733	346694	386937	565762	616959	568690	318889	291505	361944	251102	200960	172957	173625	180509	215730	256394	149682	222623	226742	155761	344031	178752	344802	168330	267267		466675	223038	245627	199639	248748	175357
dodecanedioate	306436	335147	351461	307780	343593	345514	327814	341964	340668	284958	327737	337198	296040	349901	306824	329914	335433	346982	327605	341253	327278	336737	342286	342062	317989	337328	334981	315533	341587	335176	303615	354793	352851	294154	289773	292710	338632	365068	319568	279041	341250	317590	316099	338943	283201		337029	284287	322535	277819	271342	288003
pentadecanoate	82925	116542	67737	62237	66132	68820	68264	76969	80116	71828	77338	52021	66428	65270	59892	50452	104499	76753	70995	49811	70367	57540	73080	82713	91237	81753	54651	55473	66437	50485	48312	42244	49027	48441	56369	55812	41280	48399	52287	39574	54727	41072	59278	40616	57584		75934	47006	48660	44188	59847	41454
hydroxymyristate	5286	6312	5208	3832	3917	4621	4936	4487	5174	5122	5125	3684	4892	5999	4527	4434	5316	6104	5405	4295	4905	4786	5625	4813	5419	7858	4976	4931	4669	4406	3353	3815	3874	3443	3739	3727	3296	4935	4436	3093	5199	3915	4685	3307	4987		6738	3917	3885	3913	3539	3789
palmitoleate	2080222	6308367	2102991	818126	1391067	1649290	1723167	1870261	2893744	2245737	2824446	834665	1885834	1355271	1067018	572107	4739514	2947467	2205404	651623	1876873	1275268	1449637	3710737	3304602	2733592	1022305	720513	1564845	671806	477233	213968	378310	417030	1073339	1257212	287632	875374	908444	331039	1724628	434752	1389158	321466	888691		2572962	608325	518694	794338	975863	373502
palmitate	9351926	11644108	8567941	7306237	8191135	8083818	7685849	8350317	9850376	9228136	9983709	8114554	8177746	8124663	8046503	7044106	10802171	9230878	8717243	7405038	9515237	7939479	8770035	9230841	9885692	9615452	8058975	7653397	8691930	6961372	6969644	6762521	6419946	7270563	7202815	8680053	6464845	7081449	7288822	6325201	6702302	6828784	8444706	7113973	7511589		9080496	7369486	7404350	6978381	7183274	6405846
tetradecanedioate	386397	428999	459876	382102	422026	416478	409955	438788	455254	383190	434638	442075	405762	446809	381444	428644	451622	469361	452616	431506	445041	438125	440092	442379	426915	461651	425934	413020	443360	441093	385205	436172	426871	379397	366537	387959	409840	453176	401723	374166	430641	398665	414592	428813	383502		445781	378768	416094	386391	375025	399762
10-heptadecenoate	139753	321690	100824	64230	91493	101759	109881	132013	254075	196646	233722	97536	148794	120129	94773	56982	371335	246622	172649	73561	170770	107953	134380	261930	270651	241413	96459	79879	137655	62403	44615	26120	39158	41785	89368	142138	37887	83719	93030	40646	171892	53709	149141	39426	95181		247260	67404	71137	75592	113347	42516
heptadecanoate	160655	230953	126835	98818	109433	129382	106577	141070	220002	230987	217635	125628	149703	142646	128491	98326	246658	211373	164483	109894	163256	133653	152929	156135	235339	217899	125009	132738	148495	97167	106248	91667	88344	92889	113855	158413	88177	123070	117628	100396	126118	95874	145137	100077	131576		221817	108443	107959	124720	147588	96843
16-hydroxypalmitate	79232	135199	81326	72197	67194	69934	68215	72792	159299	125034	130900	97707	96790	101266	77994	99924	172738	181385	104572	82106	145612	99756	98261	118906	151802	148672	110230	121704	130450	83433	46305	48424	50120	47263	50030	69135	45233	73100	65550	61185	117189	60341	104948	54972	72113		121613	72333	99946	64370	88499	61486
2-hydroxyhexadecanoate	57088	65938	55515	32803	35254	43973	36670	46712	65318	49297	54757	30763	47241	54287	39310	37339	70857	78898	54443	32909	53138	43255	56553	46617	74933	102832	46209	45196	40009	42655	26146	20773	23646	23346	39543	30700	19409	42691	34438	33911	61920	30548	45747	25275	50875		88516	36393	40799	42377	36917	35687
gamma-linolenate	265214	379367	146044	141841	113019	154675	195615	220872	432924	449931	404271	253303	219402	239418	310032	142280	818089	434465	422269	203171	383519	253330	353242	431548	543850	402000	239180	185457	258421	171612	74028	41213	48408	64808	139006	224563	68888	156658	180536	104155	348080	139817	295182	92442	237554		381663	136008	156320	200523	160835	117024
alpha-linolenate	1187584	2390123	738423	464303	726377	697245	749709	982098	1607902	1267006	1413639	635496	738988	649965	479151	400882	2109762	1444413	1018445	393559	1150767	709710	840135	1356305	1581898	1406092	693393	545279	961666	342719	324194	140199	198953	240683	656217	624841	177285	461130	385532	248335	1016415	268645	895876	208241	537184		1271700	384901	547686	429458	675114	207817
linoleate	9098975	14122451	7049370	4655171	6847115	7001570	7046699	9017810	12813252	10985167	11336374	6941327	8666386	7288223	6520279	4799324	16004569	11578454	9766720	5302032	10092307	7323801	9141517	12394154	13257941	12211245	7885277	6361727	8759944	4981378	3977530	2015504	3191588	3580480	6997816	8439369	3058091	5529202	5873892	3371649	10359907	4030093	8899960	3218169	6705892		12244937	5493846	6202622	5633878	7274155	3609502
oleate	9158934	12688371	6988990	5514489	7380086	7259181	7297315	8267508	12663566	11558460	13615322	8659924	10176965	8226619	7610646	6197316	14949024	12771093	10222577	7088033	11090645	8202051	9198085	12480949	12958889	12606259	8449143	7618670	9353364	6248425	4562238	3040719	4169644	4420141	6884883	9989251	4442957	6882605	8156630	5160348	8178084	6002347	9532191	4672066	7575875		13182194	6776410	7250552	6987284	8573933	5006816
stearate	3883533	4202847	3737053	3002826	3790232	3148263	3171978	3648456	4182797	4368629	4176580	3695279	4030720	3452811	3500607	3139653	4039524	3821170	3828090	3709321	3722341	3651024	3697079	3833829	3970776	4143470	3558654	3572263	3974220	3208917	3511652	3852388	3173490	3736786	3498327	3619312	3809850	3465939	3651261	3669101	3261597	3871305	3577212	3708928	3452390		4095311	3734835	3459108	3854152	3770736	3319610
hexadecanedioate	240318	275983	268910	225857	259292	249647	265291	266785	302503	268326	300542	280405	271163	284160	254626	279892	328900	378589	292626	282649	292279	278971	315593	282963	299707	367320	290184	278379	275885	292585	226778	253656	251921	214583	184133	235889	207408	255198	240842	195039	244184	202443	256387	231404	254527		299377	231479	262193	188199	182083	241636
10-nonadecenoate	97605	194499	60218	31244	57564	62767	45455	71778	149948	141020	129428	59761	71939	65970	45143	31471	184802	119774	82112	37763	85140	51692	84079	104268	157682	142037	53248	50222	71428	32501	34992	18581	26930	25239	64754	86296	20922	47513	52816	24796	86668	33717	87235	25209	58821		172440	46721	52985	51648	62288	27932
nonadecanoate	38007	43840	21131	16149	28823	22877	15220	27102	54357	48552	44072	17899	21708	45093	17621	15325	46653	42376	27937	15339	28816	18662	30729	26024	46520	40251	21511	19124	22272	15790	21640	11867	16030	13965	21770	21335	887	14932	18999	14164	47150	16349	20974	13415	23658		39497	13988	17257	19995	22042	14669
17-Methylstearate	17102	16348	7078	4997	5258	10649	5698	9184	26578	23186	11940	6226	9402	8776	7086	4761	21153	23426	11771	5104	7631	7781	13223	8369	19102	17810	4724	6344	7810	4990	7901	3810	5453	4894	7375	8801	10689	5657	6521	3608	16108	4391	6107	4162	7615		15358	4910	5272	7916	6734	3955
eicosapentaenoate	891479	1152694	556435	610120	633018	515174	588141	651625	244836	204477	266820	148275	226350	295355	205228	104801	350236	232479	215250	149563	209404	182835	176313	192130	277623	271544	152756	155365	130968	72425	271366	200550	194324	232997	471761	162112	98953	206509	112862	79648	213538	112656	158573	81842	106833		207894	89970	108660	152462	83055	54286
arachidonate	1777104	2288483	1356401	1401738	1407740	1480999	1437645	2015970	4473760	3769789	4227728	2811648	3653733	3676393	2259616	1415382	5463640	5164489	3242936	2177745	3140507	3050545	3557773	3810076	4905408	4154414	2908682	2886610	2496911	1944292	1142152	625252	803220	977969	1284742	2913452	1679742	2649531	1992591	1254518	3613276	1934123	2456647	1622745	2167085		3787834	1891656	2377489	2227536	1800457	1453351
eicosatrienoate	381470	497117	204403	217943	247936	274818	279332	391715	642069	571704	622736	470813	394695	419702	264849	176041	663044	612928	450430	358849	499801	372062	409635	444320	684440	542914	363874	314731	376657	195810	143820	88235	115065	145997	269141	397320	150235	336771	240837	145754	482177	274930	415718	169758	285177		535300	250416	273005	275144	283224	158738
eicosadienoate	456939	678096	247952	210880	248756	275116	243971	385676	1113108	1159981	1082177	614690	557386	510040	387110	307270	1142330	991496	729337	394805	805725	519175	628319	681587	1089315	1039872	556691	502018	693197	304343	155858	89484	119142	125095	292458	599953	156720	426256	433078	264485	664468	309406	638681	218259	471743		1107387	410680	468110	428457	560505	278956
eicosenoate	317121	434658	134746	111254	200754	205821	122515	274722	567908	703907	428249	207322	211549	588393	172568	145462	442956	496019	259115	145169	272506	186123	310167	264695	523905	377277	204177	175893	216823	123666	132880	66829	97829	84796	247770	222141	71025	216147	184312	141453	460649	145191	244184	103831	225324		414598	174510	186096	293814	220190	111788
arachidate	86176	88060	66156	62585	82546	70733	62066	66882	148788	135423	94765	79330	79282	159174	65322	67313	99821	124160	76605	65150	85119	71435	114950	71307	98868	91718	88693	79174	79678	68335	67461	50392	58470	51208	61494	54359	40912	51292	61131	48838	120377	52376	63307	46108	69783		66130	58706	67933	66527	59608	54222
phytanate	9470	7915	5426	2629	909	3650	2733	4276	3520	3308	1206	1587	1756	253	1484	884	2690	2377	2396	987	1486	1724	2062	2135	3516	3903		1220	1820	2019	2120	909	1647	1764	4944	1361			1127	1652	2370	1320	108	802	689		3135	224	425	2708	1674	1445
docosahexaenoate	7018552	7723600	4975817	4625561	4486102	5011442	4496257	5705977	4059989	3755281	3977206	2432869	3401252	4397082	3280382	1939711	4693204	3987989	3799412	2171664	3241712	2720064	3263629	3167263	5110511	4659553	3259818	2893642	2470450	1653228	1932586	1275879	1520366	1688928	3656958	2361973	1439948	2903939	2206148	1407715	3229195	1649272	2490061	1257512	2082451		3571164	2131670	2108732	2346448	1686486	1138142
docosapentaenoate	825669	1031860	529156	481501	423385	551308	507382	713040	579655	531420	618085	323479	447163	612694	375027	226913	625381	550740	520243	302114	429467	388017	448222	394105	715243	533512	359682	316973	317019	196589	255773	138291	188603	228068	500233	361918	157160	454588	278758	174191	565919	241145	355433	164244	350883		489741	256889	265450	330997	250236	157725
adrenate	248339	328629	141773	118810	131521	150260	126280	187046	677061	608328	681493	488631	421112	506545	352424	217741	653930	625161	494176	343331	443289	393993	547922	454078	728933	636624	334816	381739	312464	249532	93574	47364	59839	61954	149827	419003	160497	412739	286359	192651	484434	285113	383700	173381	403536		620693	252055	323983	315994	256901	205086
13-docosenoate	31379	32160	10910	17560	22040	26621	12611	21427	66654	77427	32407	12284	18099	89065	16635	16041	35750	49779	20608	10152	21236	18328	31381	19283	38676	34328	18312	13757	15207	14545	12925	7222	11281	5895	18592	10513		12116	11095	9323	46390	6209	11894	6622	13953		24301	8043	8830	21832	12665	6246
eicosanedioate	7520	8597	5511	6202	2816	7184	5598	9158	14058	10455	9263	5610	4542	7146	5013	6712	10924	13097	6362	4044	6231	7085	6334	5843	10644	20696	4748	6350	4586	8655	6393	7395	5225	4066	9338	8903	4265	7255	4260	5468	12245	3620	4340	5479	6289		19028	4297	5518	5003	4196	7766
lithocholate	1937	865	1613	1442	1956	3612	1951	3682	1921	914	1261	990	1717	1422	2361	1004	1579	1041	570	796	729	1105	1578	1329	1355	1175	661	1271	1143	837	7389	3134	6426	4403	18294	2200	2400	13472	8071	10531	1248	265	720	854	1208		1368	956	1290	280	1258	1019
chenodeoxycholate	2941	8937	3464	7282	9902	34582	5218	55144		1151	484		3576		2067	2285								3482	89	3271			3672	120590	97195	89776	224219	104177	800531	13965	81899	59500	165137	225568							3573	3010	36127	81107	77839	154606
deoxycholate	78827	107559	74069	79644	76622	156881	51854	200926	59025	42728	71876	15475	46870	29201	35233	30450	5255	5879	6323	6909	6537	6487	7194	6073	6698	6158	6225	6797	6252	6050	941399	464646	691655	327561	1752923	213007	238413	1180266	738118	659355	6002	5774	6473	5763	5761		5563	6152	5767	6177	5800	6834
hyodeoxycholate/ursodeoxycholate	7851	21173	9462	9488	37492	114461	16117	206144	1197	5015	4285		9615	1535	11784	6168	109	72					151	4235	1484	21693	3559	356	5288	55202	142397	109364	532891	131683	1644070	39598	86688	108751	187938	205720							27973	35542	64609	27782	82395	67325
ketodeoxycholate	65336	34458	23826	4220	87750	542523	182219	476746		549	42	59	5659	4270	17192	933		50						6731	2459	514432	11252	2586	6862	366042	954635	65031	4895547	1028647	11328332	6020	27907	52824	245281	134915							573108	287455	313229	303656	437654	392922
alpha-muricholate	38527	101216	62957	22054	151594	503778	91221	682654	14433	27293	10462	5495	51720	28549	75623	29354	64282	64661	7037	4286	9515	9934	368740	50728	31841	747620	71569	55846	64604	2319478	833305	309550	3563948	766984	8119574	125954	324643	515690	1563386	1317928	503794	99275	269748	166709	316020		886676	1007020	3384447	1603742	1759241	2586478
cholate	121545	188685	111733	17428	199049	610610	380763	605681	9716	23815	5209	4763	92189	48399	174201	56157	634	609	441	626	547	753	4500	34860	8144	1110810	20469	18730	53484	3193918	2955395	385923	6424821	4168224	16666964	186671	1063872	419141	6269301	3956701	1679	1868	4122	1036	4441		1342591	560807	2317113	3433056	3315604	3448678
glycochenodeoxycholate													29194	54002												5092								5278	10830	22205		43682	46718	36374	30333			7589	11671		3154	26155		17419		6036
glycodeoxycholate	5507					6188		6639						7292																	34865		22114		13485				6082													
glycoursodeoxycholate							16491				5197		129251	157653	50648								33807			24221				31678	115400	15353	65043	29283	39756	102450	19864	114033	194502	166710	49512	19633	22479		37727		34473	134592	16791	55225	66632	39256
glycocholate	29624	4440	6085	1908	1924	12259	27863	5720	1313	105	2958	166	67432	103586	25330	1549		873	205	229	192	398	16675	487	1049	139053	4284	420	1168	23183	153530	28687	74423	40286	112022	67742	16175	60016	84244	74692	8443	6828	9006	2538	18760		193133	98663	7796	21540	25381	23971
taurolithocholate						160		822					4950	1869																	16235	1104	15462	8737	25458	10172	11452	29150	7635	30320	11089	7516	4173	355	2188		3517	2088	1360	1002		
taurochenodeoxycholate	493353	113934	155628	72836	46984	177428	824198	123696	75922	52834	154362	80343	8274896	11436707	708187	139656	165702	807843	81230	134029	185685	279710	12923370	44582	101046	5270258	188989	68011	70456	3396892	5303636	1491664	1675164	2205982	1702878	7749383	2081318	9363050	3619040	7544465	10668082	7908001	8525994	3537808	15799048		7309761	8147174	2875124	5387637	1929207	4432641
taurodeoxycholate	545076	132839	200753	78335	49855	161821	378762	98333	75377	50596	186510	36738	2716123	3675937	332755	106894	127	738	1727	679	482	2872	11080		816	4623		840	424	1601	4365226	1046032	1084671	999389	715500	2764517	838258	3469302	2210250	2623445	25096	20660	57515	3828	19282		3856	9993	5096	5745	3190	1942
taurohyodeoxycholate/tauroursodeoxycholate	793648	111012	171779	123116	111761	420900	1869561	228162	189903	180917	379081	264026	10088232	12577886	2210574	246645	514238	1981684	404778	463629	532142	716029	19519198	403909	345917	10918010	751695	308901	526222	4458358	7717021	1923940	2238638	2821815	2061610	7993790	2873924	9196252	7296149	10125309	20541665	14329794	13045665	5047486	23872227		14825218	20725292	3729332	7329393	5348000	5027688
tauro-alpha-muricholate/tauro-beta-muricholate	15861154	571019	2441929	722743	1024288	4547449	30964071	2026626	1453355	228076	960094	302757	114676777	135454986	40336515	2138308	3009511	42789496	2249908	6804543	5088710	14442236	718473939	504866	1400444	251567738	4038856	972007	1322321	126437321	138428590	33258186	35490360	47705286	63749234	81462021	45035528	122392051	138351311	203375131	598071431	519482179	315204655	248416073	899425507		335118270	290067912	57500553	146790458	66799371	142611411
taurocholate	21314960	846305	3574634	828984	636570	3919196	20686989	914719	897672	159949	1643557	399224	116809299	126669356	20356913	1223793	1062334	9686897	1152257	2628461	2091405	4924927	230531371	255324	1065189	217285861	2554837	633484	752971	28245520	83484711	27095540	22310530	25223048	15911542	87410081	27937777	97862039	49753720	82211598	104583614	87694244	80242910	38502906	280171610		252547890	94037841	12979245	37968887	15873084	32896155
azelate	687745	556839	597412	821881	490259	354439	575097	381923	998547	637945	626950	553050	1017496	929317	438679	428976	759057	853197	622398	480294	595827	534450	685537	1224527	698953	730393	872350	953393	486602	480133	2331474	1121233	724109	951251	659372	1170030	1114256	1126813	739902	741735	1084449	1102648	885356	821694	590198		844451	817310	797503	780753	690093	555163
sebacate	139688	115455	120049	112297	126220	123468	126987	114287	146700	117376	131356	139108	158008	152920	111386	118529	87012	146271	128968	133455	146764	137112	132074	169583	135110	127955	135979	154742	126704	119670	218490	153643	160329	128484	127828	163792	185334	188943	149843	139419	169614	166599	147068	85188	117974		151391	141260	152959	146116	133795	123354
apomorphine	2912	3085	1866	927	494	895	1417	849	656	1863	4502		184	528	184	64	1919		1902		1032	146	1979	958	2637	1836	626	233	432	136		2684	156	937		6120	2274	786				196	144	904	1016		1367					
16:0 PC(O)	415685	401257	463166	501292	631243	518722	426697	410048	457251	476765	438655	444638	481733	543836	466069	460297	458676	384896	437682	468074	472816	484314	405318	458579	468728	461665	470736	550661	419951	463116	375094	435732	460247	389262	403428	388264	504745	495321	440504	426577	397958	438393	445911	436655	357100		401579	485128	485026	371756	396002	384309
3-methyladipate	24136	18710	16666	13867	12744	13692	15342	12435	20668	14803	16626	12064	20243	18096	10572	11959	16377	8290	14238	11603	14980	13126	15506	17532	17007	18993	15455	16331	12330	13320	40167	23464	19620	19140	16309	23864	24963	23105	15853	20109	20912	21840	19538	20058	14782		22090	15092	16380	18967	18310	15812
4-hydroxystyrene	169639	201978	317161	481944	924809	632926	585892	297293	95505	84494	181675	155183	94097	119246	88335	143861	205594	254921	263132	256768	185743	69793	283494	142378	165343	313596	80829	202532	141195	176601	197657	351937	715767	648454	618492	120417	95001	98742	109995	188017	299169	219163	135119	205236	249621		320880	138510	204318	135744	162881	119505
acetyltyrosine	9010	5393	4730	24531	19409	15776	10730	13605	5091	13806	5250	23918	6761	11092	11734	41544	9767	13957	6940	27144	27040	13870	70651	2094	2834	24219	27697	30227	35362	112489	13434	38714	17272	3819	21422	5299	11449	38885	25753	87525	24795	43116	55798	20180	117476		36909	71090	88860	70166	51080	130556
cinnamoylglycine		44556	65403	54556	1097	578	45	303	15		145							44										29				108121	892		193	536							20					20				
dehydroepiandrosterone sulfate	8099	50603	5698				5613	5475	25856	21926	19484		14108	6742		2970	60451	20092	17066		8400	9335	9158	55441	34048	29349	7980		6694							11209					85935		11206				46703				11388	
dimethylurate	121954	95236	148339	75670	66037	87638	102374	79384	56340	56306	60849	65068	42095	52740	73238	73162	72737	104233	117049	89698	71533	62573	68920	68945	61943	74350	77143	47442	67038	40482	166001	108222	142203	113372	106410	105390	95356	88649	107564	97058	100486	91722	83975	95037	80457		106124	95178	77679	90463	93698	65656
formylmethionine	15470	13738	16460	11972	6951	17665	13286	10013	4002	2937	4669	3249	5210	4886	7585	6272	4085	7214	5650	6144	2664	4145	6744	8436	4624	5785	7739	4140	5973	6862	26678	19606	19776	4171	11247	2743	5615	5893	7638	4725	4263	3605	3138	4167	4880		3115	9327	3780	9411	1956	3547
fructose/glucose/galactose	223194	263562	228923	280315	246507	247715	256041	225796	212179	255838	245430	268112	243041	228563	248150	226524	218355	218505	256019	261561	238558	231448	243296	255401	219499	190333	245368	181141	236281	216896	278474	394047	344648	431442	246918	350015	370492	259449	286452	259554	251141	312021	282407	363206	252077		233862	300804	226603	244070	295274	280098
N-acetylalanine	822853	868316	1068230	861988	674919	1045089	866194	886853	759452	573496	658472	715794	807590	550794	692417	716731	750211	16427	859754	761666	663545	585683	815547	746083	816291	840751	768135	711561	600973	509323	1225109	2211680	1760955	1235693	966363	1347828	1820625	1020634	1269512	1682222	1713078	1549484	1204936	1686817	1807790		1422586	1414650	1593319	1106508	1569620	1730190
oxypurinol	114112	13740	141683	161729	330753	209427	236191	50859	222270	208347	120152	152854	192581	113573	17701	2114	238630	177755	242247	64706	92513	206394	116595	240593	320051	119774	156585	163928	29642	5111	74235	39542	90347	140205	5132		79476		379				184	71152			471	2237		637		313
palmitoylethanolamide	52250	49278	39130	32450	38238	37325	47006	41577	71760	74383	82661	29828	64189	72180	45721	41170	53314	73852	75398	33091	79105	60794	64949	56928	78075	80834	48915	41544	46903	32244	19109	12670	17332	8406	29339	36705	23019	41965	30599	28584	34741	20462	50072	25233	43338		47854	46933	27676	37026	32113	40537
pentadecanol	71681	155136	66269	25434	50841	39025	46308	36307	97166	83301	75868	24641	52375	40224	20931	19544	137101	86016	54896	24460	84565	49131	44312	84557	115385	10685	37628	23447	54694	34578	22924	15734	12470	10139	22682	17198	5291	29795	33092	7487	50015	19504	58596	19194	40826		77450	21883	36917	18622	32843	5514
phenyllactate	14095	15368	19415	27573	33283	26630	25202	19543	10775	11452	13310	11617	10378	11355	10130	13648	16734	20299	17661	17354	12045	9965	20004	11926	13278	21111	13012	17826	13676	14227	15727	21613	29369	23323	29248	13229	11110	11226	10093	11749	18359	18235	12439	13784	19528		19301	13442	17247	11156	12223	12654
ribothymidine												335					6666	14170	4298	10733	5666	3559	22368																		2372	17656	12300	17563	39293							367
nervonic acid	17236	20646	15272	12295	19032	18335	12746	16332	52125	29644	23024	9138	16626	31728	13711	10843	20859	30329	14147	9637	12813	10188	21423	17450	25162	35343	15660	11805	11448	13861	17774	9572	15512	10175	17961	14442	6086	10032	14348	10907	29706	10229	9488	7630	14381		22546	12126	9927	17879	13226	11588
3-hydroxyhexanoate	10623	10657	8442	7240	8016	11484	8584	9803	16775	14890	18638	8123	14569	18510	7826	10525	15787	22285	18483	13832	15780	15320	14546	11060	19334	19727	12972	9241	11284	11154	11403	8390	10826	12028	15024	18527	13352	22438	10836	14790	21164	15225	17883	14494	16719		22597	15019	15216	18098	13366	11721
9-cis-retinoic acid	9410	9757	10700	10354	9865	10248	10198	10689	9924	9492	9807	9970	9992	10148	10154	10871	9698	9985	9498	9391	10866	10148	10761	10535	10896	10083	10103	10651	9514	9799	82547	35399	34678	36122	34394	41233	27727	54529	16213	12584	32249	33704	14408	36417	17454		17922	20846	35636	47703	14544	25673
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Study_Compound_ID	MZ	RT	HMDB_ID
15R-15-methyl PGA2	QI01	347.2231	9.08	Internal Standard
15S-15-methyl PGD2	QI02	365.2337	8.08	Internal Standard
15S-15-methyl PGE1	QI03	367.2492	7.94	Internal Standard
15S-15-methyl PGE2	QI04	365.2337	7.83	Internal Standard
15R-15-methyl PGF2a	QI05	367.2494	7.65	Internal Standard
9.10-diHOME	QI06	313.2388	9.99	HMDB04704
13-HODE	QI07	295.228	10.96	HMDB04667
10-HDoHE/14-HDoHE	QI08	343.2283	11.32	HMDB60037/HMDB60044
16-HDoHE/17-HDoHE	QI09	343.2283	11.18	HMDB60047/HMDB10213
20-HDoHE	TF1	343.2279	11.01	HMDB60048
5-HETE	QI10	319.2282	12	HMDB11134
11-HETE	QI11	319.2282	11.32	HMDB04682
12-HETE/8-HETE	QI12	319.2281	11.45	HMDB06111/HMDB04679
15-HETE	QI13	319.2281	11.13	HMDB03876
11-HEPE	TF2	317.2123	10.65	HMDB12534
12-HEPE/8-HEPE	QI14	317.2125	10.73	HMDB10202
levulinate	QI15	115.0389	1.03	HMDB00720
hydrocinnamate	QI16	149.0598	5.72	HMDB00764
2-aminooctanoate	TF3	158.1187	1.31	HMDB00991
2-hydroxyoctanoate	QI17	159.1017	6.26	HMDB00711*
3-hydroxyoctanoate	QI18	159.1017	5.3	HMDB01954
caprate	QI19	171.1381	10.3	HMDB00511
indoleacetate	TF4	174.0561	3.61	HMDB00197
3-hydroxydecanoate	QI20	187.1331	7.94	HMDB02203
5-dodecenoate	QI21	197.1541	11.04	HMDB00529
dodecanoate	QI22	199.1697	11.96	HMDB00638
undecanedionate	QI23	215.1285	6.64	HMDB00888
myristoleate	QI24	225.1857	12.35	HMDB02000
myristate	QI25	227.2014	13.44	HMDB00806
dodecanedioate	QI26	229.1443	7.44	HMDB00623
pentadecanoate	QI27	241.2172	14.1	HMDB00826
hydroxymyristate	QI28	243.1965	11.91	HMDB02261
palmitoleate	QI29	253.2174	13.67	HMDB03229
palmitate	QI30	255.2331	14.68	HMDB00220
tetradecanedioate	QI31	257.176	8.79	HMDB00872
10-heptadecenoate	QI32	267.2332	14.27	HMDB60038
heptadecanoate	QI33	269.2489	15.05	HMDB02259
16-hydroxypalmitate	QI34	271.2282	10.52	HMDB06294
2-hydroxyhexadecanoate	QI35	271.2281	13.43
gamma-linolenate	QI36	277.2175	13.31	HMDB03073
alpha-linolenate	QI37	277.2175	13.19	HMDB01388
linoleate	QI38	279.2333	13.97	HMDB00673
oleate	QI39	281.2489	14.82	HMDB00207
stearate	QI40	283.2645	15.69	HMDB00827
hexadecanedioate	QI41	285.2074	10.1	HMDB00672
10-nonadecenoate	QI42	295.2644	15.29	HMDB13622
nonadecanoate	QI43	297.2801	16.14	HMDB00772
17-Methylstearate	QI44	297.28	16.01	HMDB61710
eicosapentaenoate	QI45	301.2176	13.05	HMDB01999
arachidonate	QI46	303.2333	13.79	HMDB01043
eicosatrienoate	QI47	305.2489	14.3	HMDB02925
eicosadienoate	QI48	307.2646	14.98	HMDB05060
eicosenoate	QI49	309.2802	15.73	HMDB02231
arachidate	QI50	311.2958	16.61	HMDB02212
phytanate	QI51	311.296	15.96	HMDB00801
docosahexaenoate	QI52	327.2335	13.57	HMDB02183
docosapentaenoate	QI53	329.2489	13.95	HMDB01976
adrenate	QI54	331.2647	14.61	HMDB02226
13-docosenoate	QI55	337.3116	16.6	HMDB02068
eicosanedioate	QI56	341.2701	12.69
lithocholate	QI57	375.291	11.76	HMDB00761
chenodeoxycholate	QI58	391.286	9.86	HMDB00518
deoxycholate	QI59	391.286	10.07	HMDB00626
hyodeoxycholate/ursodeoxycholate	QI60	391.2859	8.6	HMDB00733/HMDB00946
ketodeoxycholate	QI61	405.2652	7.75	HMDB00391
alpha-muricholate	QI62	407.2807	7.76	HMDB00506
cholate	QI63	407.2807	8.47	HMDB00619
glycochenodeoxycholate	TF6	448.3064	8.62	HMDB00637
glycodeoxycholate	TF7	448.3064	8.85	HMDB00631
glycoursodeoxycholate	TF8	448.3064	7.49	HMDB00708
glycocholate	QI64	464.3023	7.53	HMDB00138
taurolithocholate	QI65	482.2949	9.99	HMDB00722
taurochenodeoxycholate	QI66	498.2902	8.15	HMDB00951
taurodeoxycholate	QI67	498.2902	8.45	HMDB00896
taurohyodeoxycholate/tauroursodeoxycholate	QI68	498.2902	7.02	/HMDB00874
tauro-alpha-muricholate/tauro-beta-muricholate	QI69	514.2848	6.12	/HMDB00932
taurocholate	QI70	514.2848	7.13	HMDB00036
azelate	QI71	187.0969	3.36	HMDB00784
sebacate	QI72	201.1127	5.55	HMDB00792
apomorphine	QI73	266.1216	1.24
16:0 PC(O)	QI74	526.3518	11.87
3-methyladipate	QI75	159.0653	1.28	HMDB00555
4-hydroxystyrene	TF9	119.0502	2.21	HMDB04072
acetyltyrosine	QI76	222.0768	1.06	HMDB00866
cinnamoylglycine	QI77	204.0662	2.96	HMDB11621
dehydroepiandrosterone sulfate	TF10	367.1585	14.34	HMDB01032
dimethylurate	QI78	195.0504	0.79	HMDB01857
formylmethionine	QI79	176.0378	1.05	HMDB01015
fructose/glucose/galactose	QI80	179.0553	0.76	HMDB00122
N-acetylalanine	TF11	130.051	0.96	HMDB00766
oxypurinol	QI81	151.0251	0.81	HMDB00786
palmitoylethanolamide	TF12	344.2804	13.11	HMDB02100
pentadecanol	TF13	227.238	13.45
phenyllactate	QI82	165.0547	2.19	HMDB00779
ribothymidine	QI83	257.078	0.97	HMDB00884
nervonic acid	QI84	365.3428	17.54	HMDB02368
3-hydroxyhexanoate	QI85	131.0702	1.5
9-cis-retinoic acid	QI86	299.2019	12.26	HMDB02369
METABOLITES_END
#END