#METABOLOMICS WORKBENCH jravilap_20250815_114739 DATATRACK_ID:6297 STUDY_ID:ST004133 ANALYSIS_ID:AN006852 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           	HILIC
CH:INSTRUMENT_NAME               	Shimadzu Nexera X2
CH:COLUMN_NAME                   	Phenomenex Luna NH2 (150 x 2 mm, 5 um)
CH:SOLVENT_A                     	100% water; 20 mM ammonium acetate; 20 mM ammonium hydroxide
CH:SOLVENT_B                     	75% acetonitrile/25% methanol; 10 mM ammonium hydroxide
CH:FLOW_GRADIENT                 	Elution began with 10% mobile phase A and 90% mobile phase B, followed by a
CH:FLOW_GRADIENT                 	linear gradient to 100% mobile phase A over 10 minutes. The gradient was then
CH:FLOW_GRADIENT                 	returned to 10% mobile phase A over 2 minutes and held for 13 minutes to
CH:FLOW_GRADIENT                 	equilibrate the column. MS acquisition stopped at 16 minutes.
CH:FLOW_RATE                     	400 µL/min
CH:COLUMN_TEMPERATURE            	30°C
CH:INTERNAL_STANDARD             	Inosine-15N4,Thymine-d4, Glycocholate-d4, CIL NLM-4264-0.01, DLM-2742-0,
CH:INTERNAL_STANDARD             	DLM-1089-1 respectively
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Plus 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_AN006852_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_30_CP	Metro_31_CP	Metro_32_CP	Chow_1_PVP	Chow_2_PVP	Chow_3_PVP	Chow_4_PVP	Chow_5_PVP	Chow_6_PVP	Chow_7_PVP	Chow_8_PVP	HFD_9_PVP	HFD_10_PVP	HFD_11_PVP	HFD_13_PVP	HFD_14_PVP	HFD_15_PVP	HFD_16_PVP	Vanco_17_PVP	Vanco_18_PVP	Vanco_20_PVP	Vanco_21_PVP	Vanco_22_PVP	Vanco_23_PVP	Vanco_24_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:38	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:5	Sample source:Portal Vein Plasma | Diet:Chow | Antibiotic:- | Injection order:13	Sample source:Portal Vein Plasma | Diet:Chow | Antibiotic:- | Injection order:33	Sample source:Portal Vein Plasma | Diet:Chow | Antibiotic:- | Injection order:25	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:8	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:- | Injection order:4	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:16	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:6	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:19	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: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
thymine-d4	194743	215403	212998	211037	193924	216544	203768	216570	197661	187641	203595	191482	207262	199698	214673	192525	192803	192464	186852	178263	196894	183711	223461	204216	193383	246196	194608	205610	204525	201138	193784	163868	211791	196017	197190	212102	180648	209324	211754	159836	169734	178333	170831	185196	204185	216720	194577	193005	186512	236313	198908	166382	224672	230024	195884	192328	224177	195261	194507
inosine-15N4	37844	39444	40138	37828	33857	38874	37534	39818	38718	38889	37681	43189	39405	41957	41102	39379	39280	38903	38537	42569	37016	42071	37436	42885	42010	43081	37084	36389	41117	41294	43569	38732	39539	33887	37865	40482	46650	45260	45694	37464	36275	44616	42131	36028	44745	42139	36077	39498	33103	43451	44464	37829	41053	40933	43571	40806	56159	43214	42651
glycocholate-d4	366312	292768	320006	298754	219356	418098	343939	363657	302821	307213	323443	317183	388554	359666	405979	351825	336030	359650	280476	321664	347220	359871	374265	314010	349407	392476	354258	366623	359706	380604	327703	370758	354332	241983	276860	335032	342709	277600	405270	302583	392604	347773	305515	340402	392336	358415	336307	413133	292558	366293	395930	301575	394622	341662	393735	329986	531510	459435	384034
10Z-heptadecenoate	155193	420069	125385	67429	97599	119714	124960	175685	334175	256214	264267	123233	188095	147915	95667	61951	434964	288629	202357	80979	211267	115858	159985	329761	322323	307683	103816	89044	177908	156492	70893	46063	183889	33045	19002	38786	44935	47414	120537	176026	131956	161696	34987	103280	114097	44495	255436	239035	58116	64696	175844	41696	121538	328982	77003	84772	102252	133481	45048
1-methylhistidine	34007	36396	42206	46344	34594	58353	50341	59364	31909	33688	31794	35174	38159	46091	42421	46460	38165	32616	36516	32333	44675	36781	40609	26540	32977	43188	36800	40070	36691	38799	35532	29256	30085	35569	36726	27536	53323	42056	50408	27398	28633	32173	26428	35399	40171	43385	28205	28207	23689	27889	43146	32355	37979	35827	39562	33954	33225	36228	32352
2-aminoadipate	39336	22339	30221	30234	29085	36383	37023	28570	47975	50993	40393	59702	35999	37959	37974	50926	44858	48279	42984	44458	47773	36693	32296	51608	51078	49816	52447	51915	45771	50427	38403	34626	21912	30488	25999	14685	31013	15630	24337	51427	43193	35864	32729	31398	28908	43328	44152	36503	27101	27780	31634	32074	26452	32470	45658	36425	38011	38240	27214
2-aminooctanoate	12707	12434	13440	7837	14348	14877	10524	14261	20341	18631	18089	11311	9293	8157	10583	9166	15718	16885	11277	6674	10062	8110	7738	13763	17314	20586	10079	15519	12523	11984	11233	7890	7525	7663	4209	9704	10116	7135	9356	13309	11696	14060	5214	5637	8010	7723	12015	11350	8520	5312	6184	6425	3722	15020	7291	8125	6275	8731	8583
2-hydroxy-3-methylpentanoate/hydroxyisocaproate	123454	113963	109435	129813	125924	126218	99479	124890	250620	207051	241752	142190	206189	250838	184115	199226	309985	264320	224519	228375	159477	178247	159357	218432	268809	371637	169371	197273	156191	229222	209504	151306	152366	94074	113850	108902	160444	92001	159925	283257	203359	361410	190730	201015	190721	184400	246029	296454	213417	178170	170076	120156	160127	325192	200873	272336	222330	228433	189940
2-hydroxyglutarate	294294	216875	227290	239073	184961	264523	199439	309509	368429	229400	420066	280574	317603	374810	201023	358605	327007	529652	428189	387636	358380	278395	615375	297620	420647	821718	431923	329505	336761	290482	335111	294581	325594	409236	473973	487857	546071	472725	288775	420021	409850	539537	408720	351191	351458	542974	412498	784437	576145	585335	561905	468468	911919	972556	464200	529121	324951	452607	486144
2-isopropylmalate	31256	41383	37365	20515	17922	64053	27810	38674	7815	5762	6521	6308	3646	4727	5514	4982	4647	5920	4101	4627	12052	4314	12898	14353	19852	36481	21274	14470	5092	2926	4001	46699	70453	72014	33420	25383	96815	33234	60331	12363	10795	6360	5288	7766	6487	8711	8119	6864	10521	4892	9563	7255	9960	27545	20684	12417	3279	4176	3033
2-phosphoglycerate	8633	4385	15029	9875	3755	9752	23127	12579	4512	12195	11712	6235	4264	15554	18395	15566	13961	29333	10990	14319	5493	27941	8388	12969	6595	6845	10734	4642	4018	11703	9382	14461	45811	57658	20164	29427	40838	23066	33052	5173	44723	38455	30501	32217	29640	36246	21603	35168	27969	15155	33573	40400	29454	21903	29900	31115	47234	31777	28505
3-methyladipate/pimelate	31572	24708	25464	22111	19815	23624	27193	23380	23644	19953	20413	22497	23843	24696	16631	19614	20538	24939	18086	18958	26288	21193	22122	21674	21301	25232	19700	25824	18291	19030	19894	49022	36963	43550	53932	33006	34533	30391	25853	39548	32215	30115	28945	32682	24136	32296	34579	33139	49368	25523	30110	28243	23191	26449	23449	35170	22027	27877	22294
3-methylhistidine	4620	4049	4584	8396	11014	9594	8041	10992	9688	13421	11299	8491	10944	12999	12228	14042	12025	12243	12324	11487	13664	11383	9965	10892	11494	13759	12541	18760	9945	13341	9149	4253	4120	3563	5541	7774	8646	6999	8709	8293	10120	9534	9063	10378	12343	13384	12119	9724	10678	10187	11499	10501	10096	14493	13972	16082	8712	10516	7715
3-phosphoglycerate	68612	30402	101590	63102	24435	58566	134157	78812	29029	63410	66054	34856	32666	93270	101024	106448	110310	168881	68666	82344	47503	179515	49409	78071	45636	46800	94233	45698	30924	78247	75256	73667	277065	348513	94391	177848	224723	141567	251589	42423	238154	199871	173633	220804	150351	245886	143491	219432	154230	95879	208706	244004	217131	142773	170067	177811	260713	187587	198921
4-hydroxybenzaldehyde	392889	198617	450189	758691	296631	523801	392878	605032	286115	368983	386796	498766	255708	361991	389397	618776	420894	256074	287946	417623	492423	346303	341788	343411	269144	396783	451096	583351	323946	567682	932963	289511	184168	286061	300179	192639	435898	110606	577157	180410	432900	380198	218096	388879	376437	670635	395146	346323	278234	193414	553988	393472	453306	389993	545964	674084	354495	502872	939670
4-methylcatechol	34961	23192	27451	32442	32130	43436	34748	35001	35396	46163	46934	36595	37545	45691	40492	39422	33695	43910	42583	48755	38761	42333	19888	32485	40860	7701	35365	41380	30649	36321	21902	45342	22083	22077	15690	35181	43310	18577	40095	42224	68497	54007	49238	54260	45602	45812	36157	54758	48073	20160	45459	50175	29938	17839	34109	44765	40576	44090	25336
4-pyridoxate	64754	37402	107175	69958	56574	99884	88523	48374	46305	24583	68820	27745	37557	56024	69429	28974	90573	120701	98844	53598	67668	57003	79386	55234	55313	87382	38134	31628	36724	29213	56186	134544	77316	139798	94047	37104	154838	71933	49181	122889	63960	96703	83759	43614	54142	23363	57219	75818	12175	25233	34452	75876	47268	50559	29634	25717	36473	21807	31312
5-dodecenoate	57894	75652	43824	24955	15005	35211	32450	34715	176595	208100	237777	88785	60377	71340	86029	65244	230371	193989	187909	70519	124090	109815	132102	201136	225184	298837	122951	86438	145053	119441	142329	37162	30909	34581	23630	10432	29389	21391	27437	168016	177362	234122	60082	62434	82257	64346	188543	195015	68382	52649	81737	113469	119272	258506	119970	78307	100890	108707	125372
6-phosphogluconate	9368	2905	11182	10097	3285	1390	21048	2316	3419	11410	14595	7146	3732	17179	16547	16621	18840	19056	6447	14297	13958	16351	7863	12026	3921	15479	11171	10566	3496	9075	8714	6403	11010	25150	9002	14378	13322	17580	5282	6521	7824	7773	10313	8903	3673	7029	9055	7646	15185	6749	9791	12735	8435	7743	8514	8185	7388	2823	5254
acetylalanine	23076	23600	35150	28220	19973	24959	22316	26888	21300	15370	19012	18574	19018	18390	20806	18652	25789	25732	23849	19879	21244	14180	26738	23099	21176	27300	18302	20383	19529	18386	19376	26903	23900	37556	29635	17300	28526	23093	22477	25521	15197	20147	19289	18585	21115	21072	25428	27891	19021	22997	20125	18926	25816	28703	25267	19587	18271	17400	18412
aconitate	1030905	1175227	1116551	1228887	897645	1226149	1029865	1231577	1208485	1090561	1190960	1117768	1030925	1019773	896525	1124337	1460272	1458522	1269919	1208506	1188268	921629	1484538	1433203	1349042	1426497	1148051	1108133	1167101	1107002	1172076	1159821	1041221	2552880	2734545	2148563	2802066	2093928	1914370	1014999	1977637	2341027	2103184	2408029	2036165	2454049	1654793	3486068	2735807	2790336	2916513	2214887	3519845	2978124	2919739	2774087	2047371	2276523	2297369
adipate/methylglutarate	53014	47838	53475	49139	44207	49611	63462	57684	56623	50267	47001	54962	50249	55987	39802	54752	60224	64949	49333	52385	62091	57256	68402	52115	54687	62820	45789	60637	48687	47912	51776	74606	68913	88641	117647	77725	88110	71872	53960	98279	74069	73170	81395	77253	61016	82731	64066	103025	87431	84309	88372	69876	131065	58453	75084	92914	75447	70301	69083
adonitol/arabitol	797179	731759	840331	951667	827611	667905	814952	843815	543092	449819	485018	599252	531428	587345	545978	686877	645047	615750	572871	551025	667441	531109	867974	475868	597446	839922	486113	592434	530661	536888	682931	1355921	1030475	1355529	1629882	848649	1192342	1425704	833025	888303	833244	867811	905440	561716	550263	656527	678711	624065	696496	545058	650097	906698	933914	814969	494005	573615	616567	514022	674450
ADP	46457	159543	108265	72497	2575	94398	120741	179145	6136	48811	111614	566	7093	1209	111301	163715	49621	21822	20037	35528	35496	83171		46736	974	647		427	2088	5117	90248	69018	203391	566822	49386	171708	389743	84858	116881	41069	157233	154739	176166	167748	79459	145681	82784	161353	142392	26970	135889	138952	124071	67996	141175	299489	113160	65904	87440
alanine	707304	734474	819163	1040889	1214561	1123755	1023696	1039053	856310	758671	587604	1594196	911824	810209	653653	1037475	708121	781823	786339	1306739	1189947	934086	1197553	831419	603457	592285	1042869	1570147	954575	1010068	952444	399824	590608	596720	683316	1414247	953395	845643	1323017	594685	459917	401584	625593	1153987	841410	1607234	748374	1132126	1307671	1599851	1681006	768856	1417557	576228	1429024	1759221	1135405	1201415	1071170
alpha-glycerophosphate	110054	120684	229302	119082	181588	173576	332411	113886	137404	112679	150107	299814	119671	147344	131073	153530	130796	242047	316265	259962	210807	203497	200548	220916	169175	132507	195876	130594	144046	118508	102315	172880	163478	265161	189208	178328	339391	314097	96456	251367	144425	145413	173827	118256	107204	127313	171268	164890	108157	112928	110970	259451	158100	108689	149864	117734	138504	92028	93486
alpha-keto-beta-methylvalerate/alpha-ketoisocaproate	118622	114643	135023	262496	155591	222214	158809	303534	183456	98575	121345	243616	230587	202632	244694	230009	115209	167109	125039	175405	194997	181793	270175	117780	90341	151151	189756	236869	186086	238963	218421	39323	84093	53490	69141	189755	81587	88777	323137	132528	67051	60101	53732	259394	244852	282967	139862	205431	221406	342487	285120	96720	331160	231348	267271	304749	248364	299053	323570
aminobutyrate	24619	18608	28804	25379	25761	42122	29360	39289	37064	33868	33480	30774	33324	52187	29378	33572	76448	49593	47510	35557	40962	44994	65495	42818	36893	48002	34934	35986	46020	32916	49002	21268	16702	26935	21040	21291	37308	27209	35240	34654	30122	30210	29553	46847	29394	37631	97276	51540	28769	38548	39044	51291	69251	47646	40722	31473	34818	30304	47107
AMP	796052	1091178	1300643	1214957	787536	1202918	1033364	1129762	1154212	881415	1226683	545172	1020836	985377	1101583	908894	1057128	1212338	1411010	921654	1008872	1192873	702524	1328375	1138900	773621	1191760	741943	977316	1577253	937335	1217007	1587069	270420	87570	127313	217056	76228	383600	978599	130243	159316	116930	209981	102099	111708	1555978	161702	117929	33108	151440	119560	137431	136127	243015	228917	463238	84430	89860
arginine	359335	305705	302705	437759	413290	412944	280501	306146	254195	276000	289093	289614	325657	327129	265937	330286	282467	203967	308439	283128	270144	278328	320517	345433	287817	297578	333011	340404	276226	269050	269166	233269	154031	139277	141238	71672	159884	73416	210870	129501	85379	114553	108373	211654	160718	268849	205698	152072	141018	241933	156684	106030	220308	117066	289427	201267	152389	170317	156547
ascorbate	77397	51356	56197	57886	46994	76672	32683	29067	7044	8300	6690	7153	12994	18483	11783	26319	5971	7106	5601	8029	96857	11338	61446	8685	9210	6464	8883	306211	17489	123157	21652	86375	47072	55628	72228	35014	88124	26949	25026	7779	7934	7364	12293	14928	13309	26262	6307	7147	6815	7308	50973	10768	36765	5730	9620	176621	11977	119000	13349
asparagine	129438	127384	156735	251753	238618	244442	168791	249712	162408	204317	147440	351116	193996	180558	160685	277884	152047	187583	135345	286955	262830	164314	355603	161066	145604	143966	215079	328211	192238	251992	293123	74903	91216	103539	137518	243252	180448	108793	396676	107487	119274	99133	114953	255486	185557	460808	161910	299634	250454	458360	411438	118145	375045	134646	400777	367097	274551	301252	356451
aspartate	17976	19843	28396	16421	21479	22264	16736	31783	27584	22678	26406	28442	17338	31133	28718	28684	21674	43435	33010	31417	42797	21729	34757	27714	30771	19429	49970	47022	32257	31359	29837	41342	61639	60509	37993	70952	82611	29292	92011	32382	49692	40784	49117	41202	32814	49357	55734	42282	38742	37342	44396	72393	39466	27276	50481	45961	52173	36524	39400
ATP		2938																															492	130809	20381	70247	86623	31746	2414		54978	28119	41763	5413	36790	30931		33454	48629	7568	40913	28100	21957	11138	4153	82156	577	25521	50674
azelate	450063	314012	397863	561420	315381	220152	361957	256013	647936	406604	378784	336200	654565	620326	256358	248389	449972	508268	341677	291793	414395	307083	452842	738098	436099	469825	545085	662863	484617	301443	286419	1432204	1125868	1050400	638225	1225558	435373	786391	379719	1315568	792068	798338	691172	891337	585521	556292	1422924	795145	2096742	810365	648599	651727	346554	613804	648519	536538	493393	475041	356592
butyrate	2867	2168	1773	1072	1751	1837	1627	1814	2182	1569	1888	1791	2568	3742	1630	2386	1964	2768	2570	2058	2452	2701	2524	1522	2052	902	1394	2344	1244	1519	993	12368	26248	10404	6732	51144	19079	6792	40941	4286	3570	3719	6776	18088	11179	13434	5185	3778	7546	2825	3632	4652	1625	2713	5074	7833	4569	5217	2814
caffeate	73667	73362	72795	74247	73440	73104	75041	75330	74543	74278	72586	76369	76501	75668	76257	75419	75359	76093	73812	77147	73433	78551	70506	78541	76364	74557	74791	75505	71535	76752	76293	77165	78070	81965	70775	81256	79732	90976	75549	77399	71472	73316	85748	70630	82166	68748	75337	68965	97512	99040	72090	72360	70306	73414	73312	74788	76067	72970	80842
caproate	46196	26968	39588	38484	30039	53256	56488	57470	78946	96534	101542	90828	63047	91425	74142	74785	75698	73140	90481	108938	95771	98833	33343	60045	74878	23032	54921	79000	58307	81474	64729	37849	32830	31380	10113	31446	69585	10392	76882	63051	110228	141074	86671	152875	114427	129285	107704	169473	95632	15449	158635	138991	78607	45979	111110	137520	82847	119754	99058
caprylate	563051	449400	459962	355301	291883	436457	702582	454581	465210	497911	451022	387917	540827	417260	396456	453448	327725	532984	457941	448309	458940	484458	414148	396704	505885	513492	506232	493995	492508	408702	545851	479466	532512	396431	393022	524605	486429	446208	393378	369379	763625	390617	362661	509931	437299	570390	476225	441879	341201	310199	471162	591275	506269	392184	454602	424429	519478	516557	531702
chenodeoxycholate/deoxycholate								2745																							289	2756	71621	2363	313	78201	79539	1011	239325				634	1286	21228	15141											982		3097
cinnamoylglycine	171005	140907	239563	206022				530	1164	618		481	566	2089	822	981	903	1331	365		1114			502				546	638	360		226139	224616	292317	327236	1481	431		1212	10229	1434	491	957	403	601	416	8387	452	520	2396	1063		554	442		693	724	988	
citrate/isocitrate	24194276	26887332	25495823	27160825	20943473	26413350	24435756	26004242	26527448	25270317	26963915	26181195	22928796	22896668	20301243	24916431	30784273	33695683	28981190	28104525	27779946	22417187	34006968	31008326	29050339	29785443	26750403	24874951	25226756	24503635	25228911	26308717	25335820	28084125	35289603	26098799	32621411	26307895	28268926	24994834	26263267	30269442	25610278	29090684	26371437	29943334	34062542	39177463	30831735	33019310	34192754	27060531	37951420	33070626	35546917	33315604	28788522	27764618	28497553
citrulline	63811	71886	81463	104334	69125	77711	55073	86737	65313	71318	73473	69418	67245	58105	75425	83634	87420	73058	82187	108554	83420	58389	82894	78667	70756	63079	75355	78972	53825	76577	69020	74415	82113	94066	122868	73295	95185	59711	98251	68747	66573	88498	85265	82405	84137	91802	103104	95657	103041	124381	121061	63208	104123	84100	108280	98795	73963	79969	71121
CMP			1296	294		462	815	795			531	285	513	2111	525		89	13354	1431	959	344		3173	1371	102	1240	2959	755		270	359	131	108	10738	2829	3167	9446	12236	2751	1649		4482	2784	10603	3701	3186	1553	19750	6218	3188	5487	384	15896	10348	13144	10945	3801	1169	1628
corticosterone	52167	111166	95020	66914	40778	31086	45201	69613	153032	103153	139986	76129	86336	146940	70789	52042	126230	161440	85631	98281	86635	42578	117296	99248	114199	160447	38509	77705	43206	80017	30604	25251	70437	72862	47584	2241	26973	36625	37781	108729	47759	135235	64551	76140	54171	30464	75483	119454	53316	79777	62129	42443	86234	137907	31077	48039	23468	45607	33778
cystathionine	7217	6306	10390	4717	3001	3423	3544	4351	3482	1212	894	3729	1927	2145	1584	4056	2751	1181	4107	4830	5110	2616	5586	2410	4955	1726	3421	2787	2103	745	6025	6474	7399	6063	6761	322	2973	790	3394	4057	404	693	2098	1376	593	2708	1428	728		3244	4068	1854	3725	467	3092	3112	1579	756	2986
cystine	190485	191486	183367	228645	217450	238533	167497	226485	210093	186541	236299	185822	223528	153876	183177	138073	175201	204467	187598	137668	144943	133502	89711	229660	216345	106167	198721	238892	219218	157529	88659	117345	79261	110737	141659	209296	112440	151305	216107	134195	129916	161096	115973	127058	179941	142417	111472	143795	176717	146810	105032	114395	98341	101143	189852	128488	104007	158607	90136
cytidine	63663	51369	76935	49714	83728	74517	62625	26156	69436	60108	42544	39716	59433	38791	22686	40213	57215	74109	73381	20643	47789	44837	68163	74802	75570	91132	41293	77977	69597	3410	65208	15537	41795	57160	11145	47515	32734	35420	6885	14641	23277	11628	9516	35172	14218	43450	43734	75720	20336	11317	5936	29361	47767	56773	14223	67039	67211	1768	29269
DHAP/glyceraldehyde 3P	12383	11993	24057	6963	3396	8847	23364	11444	5647	5934	9009	2816	4166	4363	6329	9060	9208	15145	19424	9129	9468	8698	9924	10165	8470	6961	7076	3836	5204	3816	5879	12475	35202	30015	13899	6397	8043	9342	9799	6746	15197	7688	5023	7759	832	7246	22761	6114	5729	4040	4747	11518	6841	4002	7607	1770	11439	3271	806
docosapentaenoate	628415	1031445	438010	368823	329440	410771	384880	600938	632039	549176	579802	401078	444528	632241	348515	195701	639199	546484	436676	282683	381861	325757	581004	450510	749093	799713	301827	333958	525649	310771	251510	174861	423450	133633	97922	140496	129585	163661	345226	343420	185642	292834	126311	389726	260754	169052	372144	576776	235946	292494	296009	125278	388034	631483	213382	272972	362984	230484	181392
eicosapentaenoate	736821	1131657	476457	464398	523070	430618	472483	586347	196199	180581	197522	119976	176570	264590	143968	73952	262987	180939	163823	109678	169797	137918	160172	154424	237087	259735	112164	120227	214880	102026	55298	203252	462778	158239	139065	244515	148040	196300	366717	126672	69220	113778	58799	144145	85679	61819	144131	186443	71374	110227	109443	49895	90408	163557	64131	78151	139708	64503	34569
ethylmalonate	65229	51978	47754	38413	40044	58513	50083	50856	62275	46150	55973	35579	40646	45543	39840	38385	58482	59989	48682	35397	51240	40540	57438	47527	57157	67236	38071	35021	48244	45597	47529	68643	48946	50240	35567	36269	53532	43676	45328	59633	43619	53319	37713	41692	43069	39510	62022	61689	43061	31872	48220	40630	57146	66292	40041	31735	42100	41253	44440
fructose/glucose/galactose	37535859	42457203	40798495	40219098	34201993	38477782	40777462	40491601	38412463	40602317	40982233	39671187	37298922	41455101	37200174	35219881	31073262	38065479	37384473	42357541	37438230	38511772	32132727	36652794	37352681	30548958	36535075	28486970	38160461	40607199	32228823	49481294	44288912	47971541	56418891	31926825	49954052	48069948	35091772	56792560	52498602	47480091	48170601	38773065	37458985	33161249	34040563	34242282	37239168	36025668	35171581	51088966	32027793	28767493	39653747	28117209	32170441	38194746	30536253
fucose	4305013	4531507	4014886	4011861	7291095	7368502	6814236	6241213	4786862	4237158	3997196	4012840	4388937	4564401	4765771	4798488	5506501	5093543	5548285	6663254	5855171	5794840	5261557	6193600	4751951	6215862	6145397	6851753	6545825	7069146	6928895	3700386	3906192	3468767	3745685	7350533	7200204	6909812	6022377	3988107	3311037	4015920	3589783	4746618	5479845	5014965	5710357	6005298	5683711	8082528	6538047	5374361	5908701	6387965	7645797	7464751	6141496	7424188	7140660
fumarate/maleate	1716113	1390919	1481165	1686306	1628736	2026115	1777867	2080585	1645823	1471585	1601642	1666664	1624544	1622236	1590652	1748193	1438564	1867631	1574151	1735602	1817301	1473903	2108749	1554420	1545902	1732425	1915601	1902460	1570403	1681306	1747046	1525131	1514460	1625327	1870887	2019664	2141451	1805061	2106593	1555159	1744264	1494198	1695839	1679050	1652226	1919412	1691239	1923083	1723781	1855959	1915648	1851805	2127312	1832988	1721189	1910343	1669727	1961257	1902965
furosemide									4430	2146	2688		567	2305	1997	5482	3656	3847	11637	313	700	2252	1819	3329	1778	6097	1280		4260		2335						553			1733	268	693	655	2524		1650	6543	1715			2160	4922	1106	1333	1189				
GDP																																	1035	56230	3079	16563	38537	5319	12426		16211	20927	19229	24919	7405	16335		21759	15910		22479	16065	12286	6016	22210	30815	14515	6387	8384
gemfibrozil	13169	12401	12792	13877	11930	12053	14319	13556	15041	16588	21316	20112	23102	26982	17056	15213	10057	11489	18305	28258	21079	17162	4755	11971	15518	4523	11889	20364	15382	15403	9196	13408	10594	14452	14995	10031	23168	10903	16628	21554	25752	36877	36608	41878	30495	27135	13438	33057	31587	18263	28158	32117	11465	8871	27422	32079	27556	24765	14119
glutamate	95429	75657	137956	92141	130101	113472	106414	112786	160241	103685	133452	140318	112152	151421	88672	120448	114544	292399	149413	125467	198825	132862	306785	153964	157527	167356	226871	237308	157869	127947	143478	232366	349679	256906	219179	185623	266553	36992	227883	217929	226022	167100	152266	218347	134605	268424	251124	243078	142645	207009	201359	205855	229508	139028	241720	247748	301885	155560	139401
glutamine	1576936	1847083	2041002	2216627	2127121	2080189	2096750	2313389	2151124	1708158	1982709	1654301	2131236	2041056	1674556	1988153	1790577	1935922	2144767	1949876	2012504	1780557	1871335	2059103	2168186	1843906	1978175	2277725	1723137	1689379	1944261	865524	1118582	1073067	1032987	1278312	1550308	1402227	1585510	1508618	932926	1274984	1305670	1057241	1138715	1229559	1148208	894515	1323962	995002	1100095	1437847	923262	1050461	1344489	1379154	749010	1055315	1211257
glutathione oxidized	76796	110407	133541	55604	120396	97852	285586	119768	20467	29211	81243	121033	58435	116052	93838	125688	69048	156726	159999	320484	200932	139598	76723	64188	51441	54863	181892	35535	57530	124668	60796	332545	354765	511852	265284	189857	628979	467783	75462	118954	139700	195505	368602	74922	35591	67925	135243	64833	145323	19777	135177	402798	102207	59298	97575	64182	118366	41397	58943
glycerate	35495	36575	39346	33704	35060	35609	33247	31831	37763	30828	30890	40815	43283	45652	26883	37136	34850	58310	38059	38590	35605	33389	50517	55668	33100	38900	35898	41330	40082	35696	34075	24726	26592	30754	39522	32708	40574	34930	26853	25628	25553	28834	32142	38175	34205	40115	32781	52797	45310	46597	35333	36100	55142	31887	38040	45068	38662	36506	34254
glycolate	46373	47944	45494	39057	34400	40734	40863	44083	39613	41721	44749	30865	31101	36602	32496	32450	41984	42306	42120	35780	38181	34564	38679	42458	42584	50790	31612	35673	30492	36840	39248	50636	46667	46125	40230	30897	39384	39772	39357	52175	46168	50213	36074	34352	33315	36917	44051	41347	39978	32450	36440	38873	39257	47646	34880	34691	31246	35167	37154
GMP	149590	186911	201168	193602	111025	192071	191588	193199	173142	140078	241217	82282	154243	169869	184748	164623	201838	225271	235096	150385	159502	223046	109830	212466	201243	135190	198680	117485	155234	243982	153088	224774	310823	28476	13373		16411		91450	193775	20166	31853	16331	41105	11310	16303	288210	22967	318	5506	23631	18424	16745	24668	46380	31893	128658	13329	10764
guanidinosuccinate							179		120		164	1317	296	2028				1612		1763	1921	635			257		59	92				330					1086			4694		1575	2957	934							612	1979							
guanosine			491	2801	5760	730	157	1282	14920	783	2928	1658	9855	2233			2041	3123	3916		770	444		4942	14519	1566	2105	3146	3094	1799	512									5115							126												
heptadecanoate	198080	303928	151552	84746	120975	136195	112763	183811	335006	301412	268213	175360	178946	208884	115309	97553	363384	285347	208206	120414	250489	158615	219144	213786	316934	336350	166109	150960	184020	192621	111126	107763	211656	77413	51975	114050	90529	89809	166083	258458	209072	206562	83406	166029	154466	107419	319661	327767	133879	138347	228403	97772	192044	370007	139907	153286	166595	206140	97762
hexose diphosphate			3123				5442	2953			204				799	1520	210	576	950			1074											12612	59654	8535	20419	28125	25296	19652		25667	17260	17206	18905	13665	22620	6890	21960	14125	2607	21798	19175	16222	9326	13575	17529	25901	10867	16905
hexose monophosphate	24704	40244	17493	22498	24572	51849	34440	51579	15972	21759	24300	48410	21317	31017	34213	39592	19266	24072	37410	51330	28733	9352	50359	15392	23894	21364	38272	31256	27647	36047	23815	29520	11374	55624	67911	81178	127999	177697	43394	34163	41633	49474	85179	49672	39404	51345	23279	44523	46212	28787	45470	109443	52884	31724	51049	52364	29808	42315	35169
hippurate	615744	721580	699339	451616	35283	44009	22166	35538	10999	16297	23942	23882	5837	10852	19147	34349	11372	16322	10035	20528	28992	8344	16100	8999	6026	5292	38378	56505	9021	21076	26822	662464	750606	680052	433779	32629	49205	14156	37792	26764	30327	30742	14518	14520	12711	36269	18573	18536	25103	10812	30569	11776	16977	11483	42289	48683	17035	18508	23738
histidine	435772	455440	565282	631921	652557	560608	571668	600381	484974	592867	432395	731167	553501	530465	526543	653402	483985	551443	434873	630332	594737	508378	727288	466949	445893	483311	563573	762205	518958	547477	738433	345747	341650	489265	474866	558205	497402	470651	554104	412893	426555	339462	426366	487844	484638	724535	446034	503716	577358	679452	586397	449917	678731	411488	648620	639587	435048	462473	659513
homovanillate	9454	13127	10051	16219	13242	9041	7431	6645	6779	6434	6373	12033	8629	8978	3100	10671	6917	9891	4546	11636	9226	9174	26420	5358	9150	25094	11663	13410	9251	8408	15953	21172	10773	26659	30929	4625	16008	9116	1432	20425	11337	5667	9360	4120	2614	5354	3730	2485	9137	16867	5575	8859	11940	11321	7385	8234	4480	4479	9015
hydrocinnamate	7898	14936	19790	6007																												30488	37628	29693	13581	114								82															
hydroxyisovalerate/2-hydroxy-3-methylbutyrate	819263	973948	796579	835258	636419	757443	662771	645826	1423004	1393984	1767007	863504	1120039	1380139	1155850	1104277	1527884	1427293	1385876	1443870	1086874	1132473	978116	1553006	1615007	1941125	1313976	1088867	876702	1363928	1172266	990627	1176711	744164	824894	530547	889308	685102	782540	1590095	1520447	2351758	1269369	1265619	1201746	1029939	1332512	1554750	1452796	1244219	1180089	943369	1083989	1913190	1475019	1333525	1097787	1336061	1107181
hypoxanthine	140437	18420	161067	222731	678459	319512	346939	72405	390070	356183	177823	249442	322916	178517	16471	3943	302746	356933	337464	88581	116320	240522	167345	360986	645211	170766	301679	251185	146559	30751	6634	112873	11118	39193	48042	29029	82637	170188	5261	247523	94949		51400				57996		10346			48217			1242		1668		
imidazolelactate	16922	12966	15422	25839	16793	19670	17226	12421	11227	11398	8665	21925	9288	11313	16168	18622	14317	18369	14452	31213	27235	17212	23351	17030	8618	8640	14937	17607	16102	15557	17072	7966	11512	9496	17240	14146	13306	11686	11907	11557	10441	6288	5658	8713	13384	20526	14337	17940	12004	25092	23338	16094	20965	7842	12685	17192	15113	16231	14006
IMP	1338	4299	3941	4168	284	5108	196	32498	2813	2706	723	429	15803	18478	23264	12197		116873	5862	8272	5436	4838	31813	10720	3307	4795	11596	8775	8039	6050	1898	2920	49863	1897	1107	17610	932	24275		16327	4009	212	1035	620		4268	4609	1939	4531		5180	480	1220	1286	2505	1264	1407		6131
indole-3-propionate	23466	18247	5880	14081	11666	13311	2835	2770																								19547	12120	9167	15917	4646	11721	2977	805																				
indolelactate	10303	15985	11199	9034	7862	7393	5789	5922	14274	9721	10344	8025	12572	13707	3985	7802	14424	15068	17098	11296	8412	6737	18291	7089	17600	30000	7021	9938	9108	5219	8989	15186	12035	16439	14995	2971	12366	6781	3498	19605	8199	8934	8398	8803	5022	6511	10932	14773	10064	14759	5210	7981	13151	19251	5576	7702	4811	5257	4867
indoxylsulfate	30054	125462	32115	10902	120465	17257	3450	9282	35283	306	2108	10406	27874	7192		512								530	10810	48565	1733	9066	5499		6629	140928	63396	159467	318912	77034	108570	84820	991	239719	1550	93	16958	719	428									1678	411	2114		589	1074
inosine	56841	36924	67807	104358	414098	104640	112356	30838	357779	120905	92206	171598	331904	153787	6978	7522	126594	164442	196057	43368	59492	88639	77924	214078	497614	114639	158228	140203	121910	23472	11100	51142	9922	24488	17239	10274	24544	44993	125	214924	5899	266	9440				22423		212			11816	809		181				
isoleucine/leucine	5410260	6035783	8715596	7180675	7946658	7180481	7124657	7344893	6621332	7968932	6689356	10503372	6485921	5948496	5521308	7096678	7209065	8828540	7021340	8766824	6780154	6833734	7850447	5974966	7361821	6058814	7537427	8708934	6756328	6690645	6703481	5349577	6212373	12120009	6942301	9579479	8418653	8890013	8172955	9040295	7708971	7004764	8261541	6843273	5977035	10786543	7464923	8669287	10901290	10875698	7863146	9712199	9023135	5285271	11776101	9524804	6355901	7278570	7683624
isovalerate/valerate/methylbutyrate	2669		1427	949	2004	3447	1639	2852	4310	3133	4010	3661	6320	6243	3035	3589	2609	3264	3889	5092	2229	4039	634	1253	2553	1546	1886	5418	2374	1607	1130	8424	11959	2213	1071	32417	11783	1848	37427	3888	2917	4877	3459	38813	18959	30199	4758	5537	6692	3992	4207	3257	1890	2184	6957	5273	4304	3224	4432
kynurenine	2699	490	5343	4329	1717	2253	3806	2407	481	1754	2952	5031	1551	2603	1870	4930	3417	1026	2732	3593	4704	2844	4965	2643	3168	1599	4342	2383	1112	2846	3129	2050	1553	2446	1799	1422	2299	2014	1895	1305	1378	1854	1370	2339	1004	2634	1962	990	2125	1394	2930	2981	3584	998	3593	2117	637	1751	2699
lactate	7693769	6615953	7449101	9286896	10434303	8337027	8165342	6870576	7795078	7878368	6403683	8976576	6653407	5622703	3089760	6747698	5773290	5288724	7135060	6747728	6731248	8246868	6181157	6289231	8111409	7155901	6421747	8140584	6366761	3270315	6880572	5560997	4591834	7047698	8849851	6282750	8059490	5951035	4819218	7097473	4266810	3234092	5517368	3800576	2599670	5209983	3479716	3710272	5330551	4801952	4068393	6840050	6052955	3311263	3895903	5883816	4756227	2624680	3386209
lysine	650351	579983	769745	883027	944209	773892	693229	776012	584802	720373	515538	1259265	842635	732327	780104	1063143	620231	573367	554606	1046917	866073	690903	888214	879623	548919	600330	1129985	1203033	675377	908769	865418	530942	511795	846844	646359	820416	650727	614146	695474	501339	456487	415295	557182	680724	730930	1212222	555270	505153	888591	1053440	813509	575685	865461	497792	1384227	1097590	562129	875469	786571
malate	7466283	5577133	6094532	7356585	7088930	9658083	7902410	9896750	7273385	6096687	6914128	7323983	7004846	7047340	6755319	7742555	5897493	8577268	6697037	7697384	8091825	6063608	10019626	6596667	6563785	7721910	8844717	8840757	6770255	7225474	7796436	6505069	6395344	7270289	9005243	10091423	10833089	8943575	10439087	6716056	8056247	6460372	7550465	7568697	7585625	9288641	7469369	9241909	7939315	8881852	9333957	8623568	10645588	8632047	8006923	9218608	7502227	9383505	9095233
malonate	89581	73974	76237	80508	78331	80388	76757	83163	89610	85287	98403	82379	81474	94453	86352	77637	102952	116604	96463	84903	83303	82164	70881	78342	100221	89305	74102	79006	77085	78400	65254	86412	70714	89879	76322	75950	93743	62775	78646	81901	91403	101811	98742	99106	96254	75466	108502	133829	91177	65559	91703	96334	80211	96041	85756	89182	86138	90061	71330
mesaconate	71026	52127	56200	60410	46900	64899	50941	74859	82328	51963	97921	64932	73790	85485	51166	82488	74032	117879	94528	89503	84836	64403	140799	71483	93386	181734	100845	78949	75440	68954	79020	69022	77057	92519	104639	110975	123019	108737	70601	96339	92203	116746	91080	80223	80220	121384	93055	170833	129880	133778	126680	107681	199772	209824	104539	117791	77434	100754	110712
methionine	692146	683754	811790	1460330	1254608	1108690	781746	1053808	538620	741099	447579	1557971	674493	649550	719722	1288863	509293	505252	471918	935461	847656	677701	811206	638669	432013	511453	1034760	1435012	788136	1051979	1069637	431438	468663	502139	954464	1270495	797958	702841	1026401	380563	453198	364309	396815	537043	704585	1546887	419081	497464	986711	1168979	843785	521367	774411	426505	1411071	1250181	634143	1085016	1040814
methylcysteine	220			92	199	419	246	1581	1704	3640	1150		5614	9882	1333	2358	3617	3491	6817	1728	536	7624		8442	8155	1619	1655	318	5720	5521	742						303	309	514		95	884	1138	1610	1850	80		368	210	125	1525	648		138	2964	892	858	652	
methylsuccinate	188486	139690	133208	130468	156729	170489	157880	171466	146135	197663	125353	176906	149660	143438	93618	142525	122869	136665	112701	149630	166613	143402	160074	169026	175665	168041	145572	201501	156469	116647	136334	226768	191339	207635	169983	189172	199165	161479	136133	159092	235329	124191	139960	148627	97152	122346	154523	114185	146052	102586	108207	136670	144131	134344	264609	314856	234721	116879	135750
mucate/saccarate	1403	1438	839	4905	570		2664	141			179		119	169	102		176	113	677	251	285	180		188	76	274						1113	947	1515	8676	418	153	1540	188		489	762	679	95	197		138	781	428	359	73	919		317	82		130	87	
N1-methyl-2-pyridone-5-carboxamide	123672	138646	201075	173226	165752	120685	126217	103093	154095	109826	148115	137192	174736	176978	165941	123382	119182	147150	143655	206550	141707	126436	89281	84803	134224	64710	124980	106808	113391	116648	44957	125232	158929	256793	213293	133667	126625	141202	101899	167638	126821	163508	188951	166998	173371	144457	115841	163605	188425	262928	139809	150937	89102	62991	134578	117554	119435	116459	49951
N6-acetyllysine	23786	30621	39055	42561	39021	34309	29225	37872	21104	22218	17877	22506	22025	19957	16993	21862	25339	21882	21674	25445	23142	15505	24789	27826	21771	21647	21476	24951	19853	19628	19817	21245	21820	35651	38445	22365	32013	25049	29048	17574	14968	16207	19423	17782	18567	18870	22085	18713	19926	19315	19839	14708	21118	20547	21992	20794	13590	14666	16760
N-acetylglutamate	73325	49556	150489	107723	75539	77767	112152	57779	83833	99043	93059	176274	54558	79443	59311	150983	96432	196430	129446	138857	134216	69049	129853	96665	103010	95182	100311	143995	76348	97904	83143	101072	55610	1028286	1050319	436394	782835	841583	223907	142107	1034657	707943	492869	316664	301306	740838	89639	687668	508747	455737	546799	519417	547544	479837	558572	821910	404236	524485	453622
N-acetylglutamine	754412	604879	888986	1012411	849372	713031	998187	748179	312912	282945	405505	584544	325402	374716	436192	639537	367679	579131	591108	742715	659970	400500	545957	377644	338325	409071	555279	605037	288752	424652	308140	1063296	686945	1107474	1486541	430534	963128	775140	558222	649261	393815	423522	533293	349554	310108	553552	404132	416536	486546	374241	410684	649396	387515	335562	424726	468381	258106	316238	241494
oxalate	61255	96681	87525	66501	72702	67743	67526	80307	78970	75781	70207	94560	106742	96421	89050	91388	87356	82433	79198	109388	71695	87769	70273	116428	88154	68276	84669	79797	85763	97934	86629	78691	82100	75060	122774	87466	96301	70566	79589	80566	79731	82736	112072	104495	92044	78893	86874	79665	60705	80579	85739	87886	84399	79025	93135	89410	90024	97649	83368
pantothenate	558102	457923	704805	871376	973315	715060	792740	687865	532539	519656	559238	857414	926839	895793	847357	911392	524476	847439	566801	831725	908611	746081	1183315	596037	563202	859691	782458	1038243	702819	627484	769900	421289	424753	526070	577285	856803	639661	606939	819655	612434	474875	494890	602530	743752	749577	950438	499865	818145	773076	786787	777492	603775	839651	762293	863741	1087931	793935	655577	636559
pentadecanoate	137590	257266	142851	58865	85300	131441	93228	192217	152204	132392	116241	78223	93438	108613	58707	60597	174689	141889	103912	64713	125295	87130	116606	131627	154010	164878	91092	71014	95615	81799	69262	75214	125409	58927	48195	103448	77939	74471	122772	117756	82894	87393	49654	81675	80046	60798	147224	124769	82285	60651	109300	52935	97362	135746	60814	68038	65432	74748	49258
pentose monophosphate	101289	100707	108163	112669	108184	80394	118829	77999	146456	95646	117304	118379	165510	189590	84169	58097	122389	168278	136292	111165	105623	92890	137341	162372	159412	127011	142822	118546	134427	124504	74505	108864	85457	45492	50337	51165	49931	72702	28429	133723	28303	32070	33930	33002	16611	19331	134850	23823	30520	19969	19682	42605	33040	26679	30898	24251	36197	16382	16167
PEP												496		508				140		507	39		3651				599	566	262			35		9317	5188	5401	7878	7238	2470	264	2254	2076	6410	6585	4061	4853		4537	4162	4189	4218	5629	4698	3716	5231	5107	7131	3197	2909
phenylalanine	1924092	2237876	2877173	2809804	2882663	2538976	2416087	2578159	1763134	2076926	2032566	2932184	2029817	1906879	2026248	2870218	1866522	2279865	2013218	2624982	2244240	2039596	2957507	1805791	1887176	2285872	2463561	2973467	2105489	2251027	2748279	1973675	1954673	3355331	2774344	2940039	2807678	2634367	2524252	2330957	1944604	2020230	2158261	1887274	1760047	3343705	1690949	1913240	2496942	2878409	2168145	2523826	2847779	1855445	3073573	2541386	1756373	2166343	2668800
phosphocreatine	1727	1645	1651	2527	954	1327	827	6607	282	958	1126	2218	408	1540	4632	5893	1373		707	3999	1429	164	4127	2018	394	3935	1984	1722	1925	1445	1722	2359	2146	8583	10600	6473	7171	7269	4345	2964	6543	3538	3798	6930	6704	5975	6185	8417	3958	4683	5488	5177	7442	6513	10954	4365	4667	3966	5098
proline	406150	398557	520883	818131	783059	695744	462443	721061	378435	587954	340039	1222928	373263	342832	338534	978105	349302	386873	341813	893307	582014	379316	679784	408643	310594	383791	642278	1459005	419438	720755	886036	277075	355381	413124	504746	866273	572847	408443	941623	317633	373198	270626	234780	407155	377964	1626230	454530	607534	1051496	1384751	774601	339321	787000	403745	1207008	1708687	574041	864285	982246
pseudouridine	2641181	2488590	2975632	2438136	2065845	2392767	2246233	2262671	2372156	1914177	2175643	1266515	2206769	2211185	2046289	1829877	2427148	2432742	2576837	2105990	2347382	1868012	2466394	2454082	2508572	3222441	1903274	1739219	1900992	1839800	1890438	2544842	2125307	2831276	2282678	1812765	2487225	2332130	2057280	2566735	1913071	2135138	1931759	2153042	2235799	2030804	2468071	2750270	1963135	2038310	2368148	2071800	2569935	3022811	2208457	1707984	1698704	1830574	1760734
pyruvate	196741	250872	257842	478860	188631	342605	252311	551112	220271	185020	162340	254111	248218	296183	300092	346396	197396	167560	201317	188106	217788	152842	540423	243502	169927	356803	234529	282212	254992	318443	440501	159280	101954	241650	201556	241375	157484	92027	376084	150054	118504	86531	83455	589758	164121	580357	187131	606483	159538	337861	447309	147295	605048	312197	474017	524191	556861	203892	402420
quinolinate	9138	7482	11246	8933	10385	14089	11744	10691	16162	9890	18955	22539	16156	22217	7931	28456	14797	18554	16496	19931	29057	20340	13140	9959	13814	12205	16854	13892	7549	23507	5705	8957	7745	15283	12892	9775	20814	21864	9177	18984	11153	18760	21228	17296	7464	24940	12946	16274	25589	24101	24729	21883	13453	9415	14068	15500	6902	21989	5465
sebacate	180621	103880	111602	53306	49387	55099	73854	58364	53610	46054	45076	36523	60106	68278	40075	39948	55809	77076	54193	36869	49728	39922	63228	57616	58384	54824	46659	56274	66646	40726	73552	257682	158391	174605	78157	107442	83841	125844	68805	98579	96522	80437	75403	101868	69464	73896	111138	123478	141403	85021	67359	72367	53801	73039	64953	60028	81242	62126	83318
serine	155695	156931	182613	248354	278505	256568	201485	240865	175714	226290	152086	303432	242140	224078	217285	278511	163866	172635	153679	261343	271749	215383	268410	224296	164424	159099	262509	357685	240888	266460	319575	76911	101058	101864	127749	276076	178996	135892	265706	109303	120460	100412	121457	220467	215495	370322	136716	181523	231997	307946	274764	137417	258025	126814	346517	306696	218689	280905	301634
sorbitol	4584208	1856166	2720499	2483968	1993286	1936330	2234715	1919337	2241698	2147960	1770435	3492370	2651905	1815358	2210316	2153365	3005289	2716830	2186805	1796086	2451558	3026947	2789933	3070490	2385221	2849464	2972299	4572686	2421553	2148198	2532627	3221125	2435062	2204395	2207858	6103813	1829355	2948094	1844169	1827495	3377509	1554955	1439500	2063760	3129160	3066125	2809932	3318492	3624242	3320087	2621042	3027627	3070899	2008112	3282391	4738151	4392948	3302226	9505840
suberate	35491	31311	33553	38864	26870	29046	32659	33911	39245	36264	34782	31349	39760	39426	25375	30909	39726	41953	29323	30118	40664	32493	35018	36898	34973	39524	34929	41346	29751	33071	29472	64294	55705	59653	41314	57984	35206	46517	33302	66244	55094	52764	43038	57004	41308	45541	60691	56408	99473	46918	49209	46544	33662	44826	44875	43956	37295	49254	36113
succinate	5748690	5705997	4762309	3949106	5787851	4471314	4594098	2189242	4777140	6046874	4177786	5683905	3943115	2602486	1019772	3195549	5444884	4230465	5098712	2957646	3988847	4531892	3713139	5286336	5443239	4024547	2905364	4467415	4436994	1481507	2667243	5862738	4135166	5490946	5092630	2600692	4947688	3381818	1410925	5351237	4372871	3218333	2805973	1651738	1013464	2133203	3105141	2972045	2133551	1931250	2082829	2772405	3020432	1607583	1663062	2787807	2652445	943337	1270289
sucrose/lactose/trehalose	129927	115934	164322	193278	146962	122415	365588	167059	99164	221184	182623	302734	152491	110097	106593	244599	74646	160030	96583	295516	344059	137796	274883	94732	83556	71975	591966	568733	111674	275365	182297	130445	332313	249386	458147	1476230	416914	916788	108593	279629	338446	220566	415219	271099	100496	260076	261186	127956	681072	248700	387946	282213	179575	73197	796632	719992	133409	337080	186100
taurine	1814666	2294907	3121201	2546085	2348032	2260484	2484400	2843607	3607835	2586543	3334580	3892742	3085406	3351535	3295819	3611114	2653055	5923172	4362020	3835787	3822219	3347547	4983145	4342432	3123857	4374338	4184785	3671411	3104621	2992016	2865230	1112265	2320706	2230522	1528152	2682027	1373889	2487686	2481554	3068709	2417518	2746402	2048230	2699520	2472831	3106794	2776105	4071398	2966272	2684401	3070802	3555055	3519068	3859698	3043821	2863429	2375578	2509778	2465297
taurocholate	2097102	25863	326702	41999	31510	460381	2806737	109946	60694	2421	77203	3622	12653190	16408477	3128056	118559	160919	2777931	110254	459600	337045	914884	47779464	2440	79445	25253721	307662	20978	22922	60950	8486548	12481908	8451463	5977628	3580577	1925352	3573896	3821806	3926612	1570757	338624	8709957	3431331	11660445	9918626	14373919	18037575	36570948	34011014	30745870	20823489	14458414	61714275	31420032	20753703	3678698	9745762	4185171	8691997
taurodeoxycholate/taurochenodeoxycholate	160237	18799	36071	12726	4155	52312	277445	31047	22473	10067	49014	22330	1920510	2614064	267611	29571	36802	192196	22945	31545	44285	67900	2435339	16292	14767	1301345	58813	12104	9806	30739	665915	1719063	1366212	899042	440706	297349	577177	578511	446355	266233	217682	1673846	538360	2212854	1312109	1912551	1262223	2625882	3256582	1782558	1884639	714237	3231736	1567602	2433039	559683	1062554	587266	821330
threitol	40000	29358	32899	32194	23130	30321	26829	34501	31241	24381	28360	24828	24324	26329	23442	26163	31575	27875	26847	23298	30999	22943	27280	30562	27160	33074	19065	20814	19250	24009	22718	40487	25075	34766	36038	24847	35069	33593	28645	29536	20085	28211	22642	25063	27978	24854	31231	27834	26408	25801	34340	24727	31411	32293	23797	22030	15647	21287	22460
threonine	167937	154354	201043	296167	261324	297491	176504	265976	247371	260213	178383	490382	205645	179502	215687	321005	176472	190478	142918	289907	268348	206535	193213	201159	169853	119156	247540	314456	201336	272912	205604	102458	102750	149217	200290	242301	229496	139425	277026	155154	154352	138272	155366	179018	190940	344110	154010	167103	251469	305362	307671	169384	182414	99389	291648	299860	185011	258569	213409
thymine	114473	136410	312953	254666	272087	247981	202554	269752	233611	198879	178023	226019	266583	232760	254229	240284	200324	153221	222706	165474	174726	160793	240099	263021	215864	250738	235932	200885	225750	259337	292368	45317	83248	188401	138299	232146	172082	145727	288245	101429	92273	134113	112590	205129	287388	247912	173593	158098	196373	225344	185374	105216	236825	245163	304296	203138	196984	240118	278811
tryptophan	444352	539410	558457	447671	658143	483580	377834	411498	673149	516850	577591	806384	713507	591365	356631	613866	603387	625904	616708	654846	615491	682828	850344	625901	810974	891945	606318	714538	555953	566614	654720	643616	500804	907506	651035	538482	613436	750377	332466	1020542	490066	592107	651289	481225	349165	487406	540325	499642	620884	1038050	515622	683431	598339	521397	543209	491268	393977	498080	519823
tyrosine	171321	155038	191243	359776	332722	241444	195931	245819	189449	262484	169163	470469	217248	221987	211975	527602	197392	203928	152645	317139	352847	280566	442875	162825	176839	220621	393320	482335	276191	401427	567268	152615	144109	245709	323420	292625	249729	203880	247589	229938	191189	146073	212621	225668	206489	505239	179892	178291	355150	431395	342005	269732	379837	188325	489765	461609	246324	397717	521088
UMP	39019	55590	54420	54656	35512	59235	47920	56678	50892	36723	68918	26794	48600	45800	53541	42569	42442	76122	67551	45141	50487	50559	39734	63557	49486	39189	55784	37380	40616	67208	44272	58100	72548	15216	5270	13455	13411	19435	5835	64610	3223	3510	3352	13867	3803	2334	80836	13176	9915	3805	8300	2328	10694	12929	16329	14103	12486	205	796
uracil	434560	480044	460482	337007	477646	390140	459947	221170	400957	485402	379393	439023	369017	321639	185389	322649	547495	410167	489137	335443	404645	479937	287948	350329	635978	477202	262014	316814	362763	180941	344309	481113	439509	555447	277293	251728	488646	473334	101599	477051	465461	345191	376291	178392	134273	264301	314302	302506	232017	139082	132055	417277	182967	219691	133916	249089	365247	89625	157256
uridine	7585903	7758846	7617388	5449458	8354871	6717230	8317740	3700613	6706038	7932688	6343566	7114324	5849690	5101602	2919517	5204479	8561113	7261038	8425160	5599472	6824498	7618493	4455724	5796869	10747664	7455754	4452667	5467777	6365391	2952421	5362673	8171407	7725916	9241827	4884621	4039381	8551762	7834099	1658118	8207326	7590512	5889853	6342487	2929732	2046185	4557411	5004145	4774794	3784157	1995542	2038617	7747507	2623439	3352178	2234771	3982201	5456074	1477256	2484238
valine	2551543	2557414	3538955	3372797	3121410	3489652	2879112	3477721	2873702	3345220	2673229	5682827	2797393	2678965	2501008	3769362	3096731	3462799	2796231	4269718	3663835	3234300	3621166	2539576	2834520	2275969	3240673	4615261	3047696	3663511	3313474	2465163	2476929	4364126	2947846	3215572	3633145	3449647	3420605	3288778	3381808	2668271	3036009	2687709	2529230	4740169	3248116	3210579	4811980	4841660	3896429	3840137	3794655	1947282	4178717	4524576	2603859	3572210	3507053
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Study_Compound_ID	MZ	RT	HMDB_ID
thymine-d4	QI1	129.0609	1.28	Internal Standard
inosine-15N4	QI2	271.0618	3.13	Internal Standard
glycocholate-d4	QI3	468.3273	3.64	Internal Standard
10Z-heptadecenoate	QI4	267.2331	2.97	HMDB60038
1-methylhistidine	QI5	168.078	3.21	HMDB00001
2-aminoadipate	QI6	160.0617	4.97	HMDB00510
2-aminooctanoate	QI7	158.1187	2.35	HMDB00991
2-hydroxy-3-methylpentanoate/hydroxyisocaproate	QI8	131.0715	3.23	HMDB00407*
2-hydroxyglutarate	QI9	147.0301	6.43	HMDB59655*
2-isopropylmalate	QI10	175.0612	6.66	HMDB00402
2-phosphoglycerate	QI11	184.9861	8.95	HMDB00362
3-methyladipate/pimelate	QI12	159.0664	6.36	HMDB00555*
3-methylhistidine	QI13	168.0781	3.76	HMDB00479
3-phosphoglycerate	QI14	184.9859	8.77	HMDB00807
4-hydroxybenzaldehyde	QI15	121.0296	2.31	HMDB11718
4-methylcatechol	QI16	123.0453	1.08	HMDB00873
4-pyridoxate	QI17	182.0462	3.32	HMDB00017
5-dodecenoate	QI18	197.1549	3.13	HMDB00529
6-phosphogluconate	QI19	275.0174	8.38	HMDB01316
acetylalanine	QI20	130.0511	3.56	HMDB00766
aconitate	QI21	173.0092	8.8	HMDB00072*
adipate/methylglutarate	QI22	145.0508	6.36	HMDB00448*
adonitol/arabitol	QI23	151.0613	1.66	HMDB00508*
ADP	QI24	426.0226	9.4	HMDB01341
alanine	QI25	88.0404	3.14	HMDB00161
alpha-glycerophosphate	QI26	171.0067	6.93	HMDB00126
alpha-keto-beta-methylvalerate/alpha-ketoisocaproate	QI27	115.0402	3.1	HMDB00491*
aminobutyrate	QI28	102.0561	2.87	HMDB00650
AMP	QI29	346.0563	7.29	HMDB00045
arginine	QI30	173.1045	4.17	HMDB00517
ascorbate	QI31	175.0249	8.44	HMDB00044
asparagine	QI32	131.0463	3.69	HMDB00168
aspartate	QI33	132.0304	4.88	HMDB00191
ATP	QI34	505.9887	11.36	HMDB00538
azelate	QI35	187.0978	6.33	HMDB00784
butyrate	QI36	87.0452	3.54	HMDB00039
caffeate	QI37	179.0351	7.35	HMDB01964
caproate	QI38	115.0766	3.38	HMDB00535
caprylate	QI39	143.1078	3.21	HMDB00482
chenodeoxycholate/deoxycholate	QI40	391.286	3.79	HMDB00626*
cinnamoylglycine	QI41	204.0668	3.62	HMDB11621
citrate/isocitrate	QI42	191.0199	8.59	HMDB00094*
citrulline	QI43	174.0886	3.45	HMDB00904
CMP	QI44	322.045	7.2	HMDB00095
corticosterone	QI45	345.208	1.18	HMDB01547
cystathionine	QI46	221.0603	5.09	HMDB00099
cystine	QI47	239.0167	5.67	HMDB00192
cytidine	QI48	242.0784	1.99	HMDB00089
DHAP/glyceraldehyde 3P	QI49	168.991	7.86	HMDB01473*
docosapentaenoate	QI50	329.2489	2.91	HMDB01976
eicosapentaenoate	QI51	301.2175	2.94	HMDB01999
ethylmalonate	QI52	131.0351	6.71	HMDB00622
fructose/glucose/galactose	QI53	179.0563	2.02	HMDB00122*
fucose	QI54	163.0614	1.56	HMDB00174
fumarate/maleate	QI55	115.0038	6.56	HMDB00134*
furosemide	QI56	329.0006	3.7	HMDB01933
GDP	QI57	442.0176	10.26	HMDB01201
gemfibrozil	QI58	249.1498	3.05	HMDB15371
glutamate	QI59	146.046	4.84	HMDB03339
glutamine	QI60	145.062	3.47	HMDB00641
glutathione oxidized	QI61	611.1479	7.44	HMDB03337
glycerate	QI62	105.0194	3.99	HMDB00139
glycolate	QI63	75.0087	3.91	HMDB00115
GMP	QI64	362.0512	8.13	HMDB01397
guanidinosuccinate	QI65	174.0522	4.83	HMDB03157
guanosine	QI66	282.0846	2.84	HMDB00133
heptadecanoate	QI67	269.2486	2.96	HMDB02259
hexose diphosphate	QI68	338.9892	9.67	HMDB01058*
hexose monophosphate	QI69	259.0224	7.08	HMDB00124*
hippurate	QI70	178.0512	3.63	HMDB00714
histidine	QI71	154.0623	3.76	HMDB00177
homovanillate	QI72	181.0508	4.1	HMDB00118
hydrocinnamate	QI73	149.0609	3.52	HMDB00764
hydroxyisovalerate/2-hydroxy-3-methylbutyrate	QI74	117.0558	3.26	HMDB00407*
hypoxanthine	QI75	135.0314	2.99	HMDB00157
imidazolelactate	QI76	155.0463	4.17	HMDB02320
IMP	QI77	347.0403	8.34	HMDB00175
indole-3-propionate	QI78	188.0719	4.15	HMDB02302
indolelactate	QI79	204.0668	4.11	HMDB00671
indoxylsulfate	QI80	212.0025	3.55	HMDB00682
inosine	QI81	267.0735	3.14	HMDB00195
isoleucine/leucine	QI82	130.0875	2.48	HMDB00172*
isovalerate/valerate/methylbutyrate	QI83	101.0608	3.44	HMDB00718*
kynurenine	QI84	207.0777	3.02	HMDB00684
lactate	QI85	89.0245	3.65	HMDB00190
lysine	QI86	145.0983	4.95	HMDB00182
malate	QI87	133.0144	6.56	HMDB00156
malonate	QI88	103.0037	6.75	HMDB00691
mesaconate	QI89	129.0195	6.43	HMDB00749
methionine	QI90	148.0439	2.95	HMDB00696
methylcysteine	QI91	134.0283	3.3	HMDB02108
methylsuccinate	QI92	131.0351	6.41	HMDB01844
mucate/saccarate	QI93	209.0305	6.61	HMDB00639*
N1-methyl-2-pyridone-5-carboxamide	QI94	151.0515	1.24	HMDB04193
N6-acetyllysine	QI95	187.109	2.82	HMDB00206
N-acetylglutamate	QI96	188.0566	6.27	HMDB01138
N-acetylglutamine	QI97	187.0726	3.73	HMDB06029
oxalate	QI98	88.9881	7.07	HMDB02329
pantothenate	QI99	218.1036	3.66	HMDB00210
pentadecanoate	QI100	241.2175	3.01	HMDB00826
pentose monophosphate	QI101	229.012	7	HMDB01548*
PEP	QI102	166.9754	9.22	HMDB00263
phenylalanine	QI103	164.0719	3	HMDB00779
phosphocreatine	QI104	210.0288	6.41	HMDB01511
proline	QI105	114.0561	2.93	HMDB00162
pseudouridine	QI106	243.0622	2.17	HMDB00767
pyruvate	QI107	87.0088	5.16	HMDB00243
quinolinate	QI108	166.0148	7.07	HMDB00232
sebacate	QI109	201.1135	6.29	HMDB00792
serine	QI110	104.0354	3.81	HMDB00187
sorbitol	QI111	181.0719	1.77	HMDB00247
suberate	QI112	173.0821	6.34	HMDB00893
succinate	QI113	117.0194	6.49	HMDB00254
sucrose/lactose/trehalose	QI114	341.1094	2.3	HMDB00258*
taurine	QI115	124.0075	3.46	HMDB00251
taurocholate	QI116	514.2848	3.34	HMDB00036
taurodeoxycholate/taurochenodeoxycholate	QI117	498.2898	3.19	HMDB00896*
threitol	QI118	121.0508	1.5	HMDB04136
threonine	QI119	118.0511	3.43	HMDB00167
thymine	QI120	125.0358	1.28	HMDB00262
tryptophan	QI121	203.0829	3.24	HMDB00929
tyrosine	QI122	180.0668	3.49	HMDB00158
UMP	QI123	323.029	7.23	HMDB00288
uracil	QI124	111.0201	1.68	HMDB00300
uridine	QI125	243.0623	1.68	HMDB00296
valine	QI126	116.0718	2.72	HMDB00883
METABOLITES_END
#END