#METABOLOMICS WORKBENCH jravilap_20250815_114739 DATATRACK_ID:6297 STUDY_ID:ST004133 ANALYSIS_ID:AN006850 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                   	Water Atlantis HILIC (150 x 2.1 mm x 3 um)
CH:SOLVENT_A                     	100% Water; 10 mM Ammonium formate; 0.1% Formic acid
CH:SOLVENT_B                     	100% Acetonitrile; 0.1% Formic acid
CH:FLOW_GRADIENT                 	Chromatographic separation was performed using an isocratic elution at a flow
CH:FLOW_GRADIENT                 	rate of 250 μL/min with 5% mobile phase A (10 mM ammonium formate and 0.1%
CH:FLOW_GRADIENT                 	formic acid in water) for 1 minute. This was followed by a linear gradient to
CH:FLOW_GRADIENT                 	40% mobile phase B (acetonitrile with 0.1% formic acid) over 10 minutes. At 10
CH:FLOW_GRADIENT                 	minutes, the gradient was returned to initial isocratic conditions (5% mobile
CH:FLOW_GRADIENT                 	phase A) and held until 18 minutes, at which point MS acquisition was stopped.
CH:FLOW_GRADIENT                 	The column was equilibrated with 5% mobile phase A at a flow rate of
CH:FLOW_GRADIENT                 	400 μL/min for 12 minutes, followed by a reduction to the initial flow rate
CH:FLOW_GRADIENT                 	of 250 μL/min for 2 minutes before the next injection.
CH:FLOW_RATE                     	250 µL/min - 400 μL/min
CH:COLUMN_TEMPERATURE            	30°C
CH:INTERNAL_STANDARD             	L-Phenylalanine-d8 (CIL, DLM-372-1), L-Valine-d8 (Sigma, 486027)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Focus
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
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_AN006850_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_12_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_25_PVP	Metro_26_PVP	Metro_27_PVP	Metro_28_PVP	Metro_29_PVP	Metro_30_PVP	Metro_31_PVP	Metro_32_PVP
Factors	Sample source:Cardiac Puncture Plasma | Diet:Chow | Antibiotic:- | Injection order:60	Sample source:Cardiac Puncture Plasma | Diet:Chow | Antibiotic:- | Injection order:36	Sample source:Cardiac Puncture Plasma | Diet:Chow | Antibiotic:- | Injection order:45	Sample source:Cardiac Puncture Plasma | Diet:Chow | Antibiotic:- | Injection order:64	Sample source:Cardiac Puncture Plasma | Diet:Chow | Antibiotic:- | Injection order:56	Sample source:Cardiac Puncture Plasma | Diet:Chow | Antibiotic:- | Injection order:63	Sample source:Cardiac Puncture Plasma | Diet:Chow | Antibiotic:- | Injection order:61	Sample source:Cardiac Puncture Plasma | Diet:Chow | Antibiotic:- | Injection order:42	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:- | Injection order:39	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:- | Injection order:35	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:- | Injection order:57	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:- | Injection order:34	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:- | Injection order:46	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:- | Injection order:51	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:- | Injection order:62	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:- | Injection order:41	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:48	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:37	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:40	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:44	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:59	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:49	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Vanco | Injection order:54	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Met | Injection order:47	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Met | Injection order:52	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Met | Injection order:50	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Met | Injection order:58	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Met | Injection order:55	Sample source:Cardiac Puncture Plasma | Diet:HFD | Antibiotic:Met | Injection order: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:3	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:15	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Met | Injection order:21	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Met | Injection order:18	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Met | Injection order:27	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Met | Injection order:24	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Met | Injection order:7	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Met | Injection order:11	Sample source:Portal Vein Plasma | Diet:HFD | Antibiotic:Met | Injection order:22
valine-d8	73146652	72007205	74565756	75849709	72169695	82161733	72952307	74901706	73122330	71894533	71957179	77395762	76492305	74329410	80019699	75773343	73123343	70299277	74951319	78345044	73883344	71235379	79701588	72380999	73518516	71765000	75653402	75144936	74215794	74704360	73314531	69918521	70491512	68833014	70847674	69026463	73002467	71262749	70507827	70173936	70247364	69422273	70564098	71219262	68921943	68329043	70578909	73978029	68988954	71519665	68956627	72106472	71913676	71315313	74271527	67806222	68666869	72649404	72048378	71392081	71604087	69277764
phenylalanine-d8	118941611	121918649	117153640	125667922	120819732	134115986	115573998	124679504	122287804	123655869	118209133	127698737	129656334	125614832	126286000	120326739	117605401	112645130	129785190	131379273	118484617	114065341	128434533	118148981	121982044	114527347	122474449	115487974	122992552	120573873	118305735	113104752	119096371	117330673	121949340	124111852	120772357	128484330	121665812	125094409	122454667	121443658	121934771	119732974	116268994	112538689	123490923	116514173	120514985	125088122	116034246	123692302	123316205	121541573	122894580	114687420	118817225	126306059	120165237	119422415	121683231	116063494
cytidine	33538113	30298291	37216984	29875681	36131584	37281159	34245374	20757364	37926564	35111373	26858309	27314333	35957414	29993291	22050336	24366859	30563112	35058640	37620308	25814823	28601175	28918553	33780080	36934707	36277401	38424742	27645989	29386202	37351343	15240744	30428165	26724225	30422466	36328698	29649236	23885883	33750932	33568943	13968748	31009798	32100325	26011233	23948139	26434879	22772075	16208996	24240595	23871672	35811914	19064188	14059119	15490032	30956932	25877511	37067294	30537907	25347091	20413297	27020766	34623574	12805641	18596998
hypoxanthine	744188192	126796567	684607945	1222564107	4037540580	1368046488	1671687031	374662730	2549599899	1715505225	1143012132	1450681416	2156374147	1086709764	146778858	48943253	1557796454	1638628601	1918579502	543187304	618398816	1100637136	653081747	2029657114	4019345271	735543137	1407714801	1421497684	956718322	231603890	66328151	505592937	59873918	162520540	185237466	154857519	266355311	638032734	37668146	1440237856	348385569	7276187	47261573	205835817	10698413	1296302	978479	343423213	937881	42375269	128020	753825	188496556	860240	2553235839	836257082	2398300	22964602	5935119	22336900	610706	459181
1-methyladenosine	629780	779898	857218	646491	403457	637312	535492	439761	478349	393994	622750	198871	548562	650740	584909	705814	463457	792913	846173	499560	630203	444099	892247	705684	549285	919722	563232	525353	664211	481381	460705	772308	757625	924046	645591	496323	572833	667166	373564	556616	518765	578772	371363	470359	589408	567133	590036	597935	757680	474671	622828	484386	482961	855017	713156	664284	982610	574118	424762	658878	453901	393441
xanthine	85077058	16017420	101958279	116359736	281734477	155425158	170871962	40944767	168166999	141985095	88489481	124069970	148635513	84755037	14926637	5538659	156626917	123437599	182231029	55641937	76004615	135445559	95530161	163822837	242979827	88178954	121350640	108022113	84305957	24289439	8724572	58612203	9198440	66866375	52162340	57668917	79414012	124129709	4259578	126765239	66260875	1200801	22766385	66024155	1599857	257503	133127	33964398	286221	34351591	180169	170460	64774408	654142	190521103	128717649	625524	2399615	2564643	2692435	25327	104232
glycine	16617017	15444712	21695424	28934137	31174261	27369455	20210594	26317924	15903023	17556681	13894930	22195363	20800519	19560990	22507515	20804333	19639258	21966060	16881641	23088072	24820983	17195399	31849350	18029834	17377290	16905561	16950083	22199963	19473144	17611761	21536012	8977495	13344793	15913923	17673099	24872104	21175622	13215554	31130705	14542065	10950347	12251812	13787071	13382411	19571850	20717238	25666089	20323627	23695520	17282635	21576362	30345429	16331053	30109718	12896213	11920907	14825422	19724589	25383678	20914862	19040468	20802898
alanine	118545822	114645108	136252818	173806569	217305048	204193200	159920305	172629132	139489878	131453159	99413908	278770767	172075380	144066701	118502958	183377789	115972503	126722492	134109006	264965673	205371966	154198558	209425960	145119980	100631407	94496829	188135501	271767959	172154349	178444684	161076799	65097160	97526544	87661900	110531100	241359723	157126245	129625845	240280311	105907161	77469756	69337159	184156567	101504920	193657290	137705188	281723276	121644753	196235600	231690619	290486340	294346187	124027098	245387530	82632711	61876900	93946643	250589920	308862178	219618371	218069681	169716894
serine	21695693	20031525	23765448	33038147	37979039	35883924	24311386	29277885	22563606	29728787	20296305	40566584	33900745	31725580	31804152	38492340	20449501	24657893	20632644	38469935	34898260	26708457	41008590	30210292	21346582	20549814	36699461	46974916	35318933	36884004	42354691	10789758	13418039	14385303	17927058	26100958	24922581	12408480	34901437	15688302	16525354	14361688	21388349	16977132	29352821	27073947	47353387	18325442	23514228	29330294	41580411	40072352	18451460	36859673	19447169	11668745	17026073	46556595	42589688	31887122	38401659	39571807
threonine	34358288	28913619	35778048	65796840	63041979	62880448	37833361	53815405	40590455	43909822	34483134	99063071	49865113	48320773	48506443	67606456	30933546	31760741	26348730	64186788	65048825	42639351	45293642	36167044	33108758	20261817	55091686	70278231	43006022	61445803	41343671	21117161	19303983	26181454	41645714	45154519	44132254	27349432	56833652	34325300	29708647	25286397	65195714	33089069	41225738	35765697	71111066	27755870	30137970	55731538	66386925	62333217	36663081	38093404	28070173	19636669	17183024	54137613	60304021	37675288	60867357	39852901
methionine	64791455	50627853	59623284	114486216	112890294	100518048	62410769	90091552	48624451	63555426	41132129	134168063	55608467	55171429	69007284	108639118	44852643	51210175	46432769	90659565	75504334	50851319	64614614	54101648	38723548	36253959	101684885	109073864	69461909	86764593	74074442	35656953	42938536	47762340	84689492	109089743	69798925	58602193	92317184	41390881	45794905	38848977	103808895	42469590	47819079	55364184	120216422	39769035	44886151	97843251	99371653	81059564	49098480	62436554	40165103	25225156	33101481	120736883	108585031	57071673	93336502	72374975
aspartate	1390694	1222876	1786864	697779	1069483	1274410	788365	2013590	2015154	1373550	1460184	1931751	1177912	1936248	1711420	1821483	1120811	3199049	2133334	1993322	2830387	1018587	3334256	1645943	2213825	1428127	3609334	3085131	2327783	1928379	1776406	3029692	4017805	5903234	4326897	9101140	9564165	2987521	9677954	2443346	4786597	3941548	6640189	4389212	3925840	3140112	5071246	3766896	4251653	3653586	3964500	4421093	7339337	5037911	3980367	5415550	2993336	5310751	4170470	4540626	3393597	3868617
glutamate	14185880	11161769	18678630	13960076	18863660	16086484	14146013	16209329	21611248	14590216	17746451	19488262	17245089	21985502	13698471	17782538	14939736	39510841	21129199	18795691	27903418	16839952	46907839	22446762	23011695	22763446	34281568	32106751	24408645	18698190	20715603	31778177	41908982	37241460	37605868	48827031	43466018	39299979	39751158	33060092	33553245	26234698	46844482	24441760	32928654	24149808	43954001	32617045	39457138	27964833	39426198	33241146	32454393	40716385	39487035	35588064	24799658	39097865	39992004	44511838	29755967	23977178
asparagine	24315770	21403227	26735512	43328831	41771686	44349089	29147269	42214479	29010607	35570486	25033919	56945515	35938989	34112586	30740593	47703842	26843881	31692415	25675559	55910717	44822009	28764626	63406382	29607107	27737472	25775103	39100534	51238162	35279456	43134113	51781407	15023723	18142186	21882390	28653854	67264031	44652488	26520914	75148710	22130596	24167193	20844558	65429173	25043244	47881420	37189934	93060531	29301133	61381141	73894882	107436917	85994443	24519149	88452152	20146056	19843357	27082928	71062312	78611747	53914542	66024733	74464244
glutamine	773181156	917575137	914195427	1122274390	1170281247	1062018754	1072775501	1150514084	1040763650	873345183	956303047	976018690	1200804310	1197110840	965798725	1106535051	816498213	1025717201	1087336817	1182582212	1121798549	911767912	1112295949	1008287532	1033223148	812423595	1108759881	1188863302	989071848	933399782	992225735	417580333	579690552	628000362	695984774	1192270725	1075250974	1158942892	887014971	853045892	574201608	702583686	753231140	858814253	599940219	623842983	735311022	561611104	515409217	1242751498	753161299	662819192	918136501	602827649	712508373	847585408	539818642	712346523	845053533	452560885	674937885	729704083
histidine	162514686	125256585	180186321	249889147	255222146	243359633	210095294	204603188	144691766	177710320	150028505	237320619	201306692	203896001	224697685	235871743	144665701	174364833	135490124	266952976	235209933	158811813	284381005	164441824	151570762	142845622	226912916	288553906	176021552	190970881	276690399	104303684	110269996	147674994	133516825	70132143	159303470	35737693	212885960	151723195	122956475	103416256	68501632	142805615	147649864	122249941	246886114	128993810	143045962	107926118	225398475	191440255	130538262	206583435	157866553	87732794	107259547	204075885	221085559	156020002	166490252	190168389
arginine	445353814	399171897	411070110	549472920	570418774	555788251	356704458	455234525	383292756	452214763	407745676	520381317	516639192	507751512	449125182	535539600	410469974	343307639	472770321	537910499	422185634	396673659	485649761	518134154	435304710	396905299	502176876	500422020	469765312	457286463	422101105	333747819	217205047	181413600	201598061	66106997	233605431	45622865	341813225	232710526	134845966	207710671	42050435	187082144	325057887	236961715	407002083	301846918	223856652	155760779	364403481	298022226	147871121	341947348	359417798	139979999	145890291	417957289	339383830	283234542	276404523	234693818
lysine	583079148	516503058	675268348	802134153	902869541	783451998	588327451	755885149	544911063	694712620	463668834	1237752720	855763268	749241242	881108998	1060531822	575855029	517754334	527063614	1118144160	854577671	627482205	906921180	865742084	511092510	504068041	1134732745	1094213246	696395245	914429987	855711471	441044732	465287937	650335966	546630159	347395034	606451623	179579952	729197575	508607806	375021632	419176684	341572753	530382816	636611588	649492165	1064398725	494000529	418651331	512538575	918332537	822651923	478421903	809194283	737232182	340407945	407462020	1292524904	1032990525	611056827	839681004	696028539
valine	126734391	118500879	163734072	165901897	157645530	186650965	135923085	160077225	131671738	170078097	132461172	317707402	141035386	134070335	147353580	204981787	152883077	174376575	142226942	254116792	188438499	166898073	191511874	127034980	138849111	100459165	189413376	239526438	153339290	194565989	167173546	119704655	120715220	219305563	143883384	148298498	182528450	158668634	172792911	168672707	171846598	151702736	251141187	164512579	131306210	120786120	231593524	155520172	152984518	230990463	238958052	201364090	208227476	181407103	250763894	174946959	89982557	217726829	244835340	165937107	196762928	171553683
leucine	202020898	210456200	300885499	269577272	324221196	293356123	251442194	260245220	221465176	284843420	220843151	395301486	240159681	216168588	223990910	257759284	239632111	314133924	259373844	355583691	236887972	229993183	275963266	209243453	254506240	194127467	314997416	293682618	255306880	233906888	230753771	205307370	252095912	484394611	291307582	401924519	326222793	353170132	323807972	353081659	286338459	294310174	368337535	338070584	233844858	194386499	360495611	257763452	286706821	386334662	356125138	277668007	361355001	291589870	520242953	357498749	180746095	457390156	332528435	263431362	271884170	261959395
isoleucine	141317603	139238197	200099371	166442847	179368150	199255660	157093077	160778593	153509309	205389441	155892063	285336440	160823938	137707273	159875537	176989607	183271850	228943820	189450925	259390193	169110579	166271959	216401959	163092178	175004987	132587892	200612977	197215441	175246681	172147731	169802706	137476189	159022074	320079511	173425660	220823691	225668533	222944942	205407436	242435193	204060196	204573854	274302355	240161120	155152681	139762670	257587827	196837772	211544885	276384842	270897889	207581101	257899564	222955427	373928841	256548305	124075991	283986082	238839521	183662880	194685767	196571030
phenylalanine	193831735	206313038	256163801	266759167	295130359	269376230	212567148	256377216	186077800	221068100	208575011	307487921	218605768	210369490	219268930	282670326	193517283	234350740	231268277	296182923	217086974	193170342	299828195	182244550	205103760	212482363	257933303	272250667	215074812	231321966	260201833	191164262	213731756	342196337	274947370	290837106	269116230	257602900	255809910	267918823	210222918	242153811	246205391	243438973	194267755	164932793	320675219	188729855	203314025	262223640	264136603	246250577	268618082	279111891	383952783	250474514	188967083	317422228	273087623	198405084	220299220	259082430
tyrosine	40241608	33525317	43729018	81154276	76084559	60873515	44441358	60345678	44513067	63855010	41805263	117706847	56730639	59703898	57740894	123208365	45882405	48916183	39227956	89715768	87364158	64223540	102710404	40674948	44054993	48029278	97618848	111945428	69038596	98721329	138583517	32700657	31371418	53043654	69116642	68979249	57713077	45294700	63786695	52785193	46758085	41834145	79740507	52788299	56232772	47644840	128057062	47144685	46379202	93320455	88572612	92053351	70277859	97381188	61514515	42884966	44269468	114605521	114554028	64368721	100032578	124607962
tryptophan	91615948	95413316	122786192	103176512	92780681	118755750	85725310	121143973	104335634	92323188	102771782	99073041	99190011	97171731	96878086	121813198	113656307	97049954	112216160	94465999	111120313	99564491	152177091	124499779	116349329	138439806	105926379	95636383	104911081	120853176	144255828	85101104	92309313	119141352	69675626	80631466	92831117	79118779	84105208	94106483	66908507	78720117	79950925	77732664	69299652	59687225	94480078	132870291	78105883	76180134	87604911	97233917	94350722	126964071	109178014	93065811	106224230	77631152	85513660	71786620	85585706	116085955
proline	374608928	379575028	442138012	714118488	743394041	652469570	396970256	638780886	375984246	600557900	333481135	1148461818	377620201	331422500	364223940	912069489	360121031	376481986	336532490	921503937	549590720	343608753	634953871	398462853	324534413	353234441	640474660	1207732626	404196846	691464801	794079877	257179174	354801624	414937915	533471451	1107883883	618880631	469428724	887582650	365316896	406077682	302173859	1211396769	257527253	394795460	361265668	1361750265	456591136	571560631	1180537469	1289474300	812132487	345172185	746189756	264623226	280714670	393900875	1148698297	1557652805	603249509	829465679	867700460
hydroxyproline	34192162	33564341	37885509	56862664	47323399	45100342	31463546	38615875	19224640	19489720	14686631	18765332	17291948	17697373	22961405	24975620	18835199	16944581	18034093	24109449	20699909	15206321	19859580	28020044	17207121	17018972	30492188	28734291	21888656	18822176	17192687	21136888	27271493	32708059	44527289	80139084	50831336	43671115	43870502	15158927	13675421	12335029	29930536	12723989	17382077	25830022	30785704	18353775	22335955	36123360	33530792	27486596	16003385	26211623	16370662	11541295	18673908	34163074	34734081	20417951	24873618	20433099
ornithine	35144936	34227733	49824133	62615160	80673964	70045122	55337524	71331935	31802116	43426428	36493324	61453516	60355052	53059262	54886764	63287290	31021804	68655798	35808564	71121217	51657128	37300561	37615206	43786575	36150617	37579318	67448110	62753789	33664619	57362720	52484963	39987477	74235963	73807984	64769510	42785158	82732055	11225511	99073904	60748833	36463643	43362900	22334487	44217740	65321893	43655254	92695584	39186864	50197555	33551286	70850785	95602092	33948256	42269742	76641539	36098967	39017359	101139280	80810376	55909705	66841502	51238595
citrulline	50749596	50946648	55918235	85246519	61039191	70654237	45248781	67487482	48459813	51468626	54063631	56138900	58724171	52313641	61176526	65416648	59377835	60173842	64037770	93373693	67554529	43353290	71537951	57090718	56883689	49252025	63156029	60554761	47053153	59616096	50694580	55800194	67468499	71099722	97273550	68762892	74174324	49688880	80495215	60864255	58544162	72051159	49611967	68372778	68356986	61313659	79332942	75303923	80521421	84826065	105146923	99726443	53211775	89910909	65811429	66175117	64191542	83883855	84993066	64331514	67934745	57362841
taurine	685877936	931954743	1194504903	1046617633	1082929901	728210154	1034626668	1158141348	1176303988	988946307	1130670553	1525623650	1202732775	1512559027	1395307411	1380023102	1011531909	1606090619	1483541824	1589326691	1418980719	1293265020	1607962604	1455898209	1072303820	1279729901	1282176821	1190474943	1175636175	1271304200	1157599247	392221309	1077847156	1013664592	770607783	792087328	747604391	937133733	1077208180	1267565387	825805719	1235972093	811108612	1094030062	1279655178	1049078612	1208277557	1183593859	1449201045	1221391678	1229680749	1243930007	1400262702	1292984546	1152303575	995890137	1242204363	1239107892	1275101791	1123643384	1110288677	1029632377
dimethylglycine	21464349	17485042	25405811	18929414	22466865	25502619	16266359	19097788	16692856	13583558	22053494	11200478	18121680	21918111	15739484	14065062	19608932	23775262	27048581	17429637	16462048	16367370	20508598	20048447	21802428	27367596	21297008	15071994	13996782	12735618	10531734	20204772	18802084	29670943	21773721	20689131	26610925	18643037	17552612	20286022	19296836	26682866	10744103	21429172	19391705	13132632	13248237	19267561	23779439	19689667	13049089	15409388	21486315	18918011	30601499	25472598	26183644	18750791	14960602	13498981	12119777	9635356
ADMA	79558002	77736607	92842924	85469209	70288269	78515142	70348420	80657914	62383433	62214190	56917831	58710744	73794370	69781492	64322837	65240224	56406063	57686936	68025218	87431969	64026369	52885341	81957322	69175740	65212386	57328829	68644753	66864164	61596356	57199006	58564578	62853680	84205669	86900779	66746204	66662509	73644163	50295817	83430381	59185800	53402318	58216673	43913016	62231331	73083622	59675529	73764551	65390062	76472129	66237241	86902519	80699249	52905692	83849198	60255856	50968375	62712427	84099539	78559239	73019732	64748506	55511928
SDMA	18355943	16600119	23452472	16283915	19130899	22939732	18846804	20278423	15685813	19431976	17000703	12762010	20260281	21272939	24020611	20267626	18290604	19950705	22306345	20566404	20139889	15798737	26963606	20827972	19609000	25529180	21935061	19052862	20495928	18966599	18178901	18550005	23809029	25968441	15513943	17118358	19496028	15001906	24781118	21359820	18596789	17588405	10579988	16853731	20133024	22081201	23519912	23114056	23197704	16020534	22975056	21082191	17221864	30211991	20982070	18579569	26772987	26286850	19832067	21802370	22215839	17243307
allantoin	159872736	150529296	144785768	193175831	167488719	154597865	126569955	140899903	152467741	99253068	118221265	100459592	143179569	107062532	122107044	82323974	157219351	147246556	152094170	134287633	129480667	80167800	187858992	146344560	148591965	165379242	118528045	106354570	121261872	108381191	84713549	184148798	100851108	141063367	286910737	129995434	164114479	199035895	120397555	163183612	102221216	130266749	61625047	158743966	94958099	117320074	79971136	135124446	153436375	114715955	157110222	109665733	114342458	145190022	144400096	123026597	155224600	110162641	100340928	79829220	100527876	78121211
kynurenic acid	2954688	1005560	3447605	2277953	1845214	2986059	2365451	2074470	2246082	1131334	1618938	2872222	1621117	1816996	1412996	2931793	2516347	1900479	2297440	2240625	4160665	1498465	7003400	1488737	1098036	2016351	665289	2406323	1614255	1479887	2737367	4877237	1678034	6083044	3702139	1367888	9767329	3614416	2113584	4751672	3096705	2585998	2637419	3146045	1480263	1092045	3990253	3028959	6067768	2845916	2068872	5302837	2930816	4735269	4257619	4911360	1735561	1193692	3393306	2254427	1622135	1819172
1-methylhistamine	64936235	105382793	87658683	120045083	75596759	88710208	89579903	103801710	118558002	75897443	110362858	74062111	103366681	119810014	108890546	123970916	85961679	111227298	119527768	86873002	120343180	102454317	86787185	121622697	105741298	113575392	96222669	81372367	134118056	114542198	118586258	91631361	95632795	62473050	68161886	43342182	50621976	55508180	29408261	113110020	35394199	38196549	82373652	57285307	35899310	34517161	30869010	97371857	34976761	46455266	18790810	38018197	46800447	20310554	126324371	57939400	48390979	27077428	69456615	45044360	32072359	34502862
carnosine	4320748	5067918	5203008	5981067	4615962	4682605	5061711	8962548	2567358	3072870	2212666	2466304	3727865	4261278	7038990	4435343	3894787	6512605	2859228	3537452	2514057	2763291	4836084	4893066	2803345	2553253	4769929	3664688	6016241	5714470	3937912	3975304	5415100	4545715	4963321	1544257	4088843	1499979	5495330	2699857	1457807	1770312	544713	2632560	2305520	2817993	2633651	3774963	2713399	1261935	1658546	1755813	2645261	2497221	4708875	1881833	1689141	2515784	2111124	3582949	4340944	2818543
histamine	12612374	14404946	24782810	19166014	11524260	11485887	9732122	23723937	20096620	12728020	19920232	13212259	25475923	55254774	26083750	21716349	11331241	44802376	13224579	15070005	14869457	15458687	26076574	16256702	12518076	26281944	22269515	18441177	20526007	12466434	17289016	6182696	17055354	14624304	18588810	16852894	6110634	11774894	10466933	29698059	14826627	6628679	25227596	10054600	22548910	13563813	11561488	42561821	9081530	10053526	6064019	19399916	20365638	7051756	42890490	14071817	25186471	10119121	23955732	14706680	5444846	16803491
N-carbamoyl-beta-alanine	765941459	616115551	723009960	384845771	227733924	428138629	494060744	414317821	374807396	483427581	849913854	385602512	206250615	299747323	284694268	284164734	960486012	1080107268	1052157683	617426383	597732702	351875831	647169829	618159003	820807505	816962145	453940805	234035704	367585565	443762275	323319583	806973211	525715766	891506969	577003312	178475991	560466330	570705382	290118388	1069123907	774844390	1036456464	466528441	695053582	232774661	174970571	210500997	724121829	715130144	516896281	284092863	401404141	828014140	458409990	1479311267	1118386176	627126198	312888189	200721012	323239181	307115920	229683254
thiamine	56748046	52391135	52281058	52336486	68747087	61039040	58062965	57419548	30148164	32552045	24980519	42530524	46923092	41075199	34019659	43370531	36867679	38268149	35271654	49798760	33892018	39406488	37706487	34118706	36256008	25193771	35278305	37897859	37683703	32097320	34070927	28701494	23984051	27223963	31529112	25298548	32457514	26629240	25343889	20435310	14257586	11321248	13785449	21453962	13860758	15154336	18033825	12347878	11205121	18162490	11738670	13941435	19860311	13823448	27667470	20990465	13104600	13318399	17337029	10770810	13260338	19203773
niacinamide	533526619	578528840	701753211	512805842	491058999	517318413	692799178	505554477	392461801	426113560	457179358	549196122	489918122	476985381	544968113	436504215	473717477	639883904	636606410	702909708	475711211	502933389	488726136	562209788	470784315	361235490	600495761	410329657	403944585	457998923	322066605	521855995	782004189	876650916	483183398	641093351	621264858	786410952	452297046	515313826	430487319	475743268	766099318	507426839	388805025	376326971	391387163	453273267	513556735	482320382	414873892	462654167	537344669	462325330	673063919	547863364	334115090	468006513	410903847	461557899	380328080	323665453
betaine	2858303524	2493498616	3328472847	2912840292	4440142904	3638196978	2688379263	3047363277	2413377889	2227830896	2283999372	2764509614	2787222464	2737064715	2343452683	2210103389	2267173380	2765239635	2680547338	2675410460	2555653078	2185030139	4349991236	2724946430	2500205777	2912490484	2455624191	2902315605	2678074478	2031584241	3666325693	1707800643	2006034962	2458687799	2021049721	3846393619	2960730255	2234244533	3096173180	1905582927	1406348814	1779894358	1856169304	1524758109	2372943722	2038662928	2056517027	1774450198	2574911739	2053191864	2233077422	2105259829	1727369789	3664397000	1950078954	1615630326	2405422660	2388563957	2472017660	2270661222	1955326875	3066124441
choline	1971923906	1783737834	2215244279	1651182056	1760619358	2017371342	1885357835	1683438332	1595220767	1813833399	2045412517	1638951660	1570709109	1689778261	1494140611	1509459350	2129614537	2450345388	2346258123	1730755391	1527498873	1601883938	2167359572	2254618218	2262643115	1798245264	1785546346	1426814857	1798377662	1397324901	1537593017	2188585714	2389993828	3176579360	1829346192	2099793776	2357046278	2239446377	2017436965	2561583561	2270810434	2365140915	1540122957	1653764191	1999353459	1395704373	1711487518	2162188392	2150055320	1822062445	1640326203	2059468490	1861671680	2520502209	3354500893	2762152795	1856109107	2087185383	2010373909	2328996073	1542265743	1406396329
phosphocholine	18134135	19936900	33033975	20029531	26751107	26494707	29989780	22508057	18173982	17555999	23268954	49914742	19665485	25502488	25402162	23164441	20445015	62338967	37063646	67573365	30593751	24029471	37669173	31263742	22339846	20606588	40585318	19023702	20801378	22201698	18342664	46017980	83869720	94817824	74513807	96824844	98746517	107197052	43201588	71887494	71590077	45847031	141355547	64383218	62660881	48191971	51780841	73778559	64407916	49350698	53254759	53194643	73587201	52379056	95314084	94781376	45969237	89159774	61359390	65751522	38605120	34267339
alpha-glycerophosphocholine	54750510	48946336	71709295	51347532	66099558	103441582	73235392	103495343	65747772	65227651	74422166	83811535	65758600	93195672	90683018	74006242	65920498	206309411	115262739	112509045	61868497	62581904	84042084	90669511	88463874	62753517	107252134	85704923	59854347	71587874	55125096	58459326	198039972	154067870	78315233	219927089	209266483	197450522	81461302	106383074	127911193	93766783	178175151	77808475	109642077	80495703	83158601	111920659	98708487	144228463	89205341	81107680	77146413	88549879	224866317	143394913	82809615	149455749	86488893	92586493	58093576	70057857
spermidine	309746441	172314459	508117134	344992831	373942302	356528351	311771508	333419614	256606366	243381826	301502204	252359443	353335376	375435509	311038128	281039904	317965849	605689032	356118183	383694854	280245402	244569977	409532546	336111218	274561658	413679870	438191803	324479792	290549531	226955348	279417962	250349204	582121236	456472867	133653945	226998196	301752859	114607350	281709624	428351604	215690075	240435544	151721106	255675030	401345808	142408544	233920412	469665562	327546509	161507431	137096611	274865612	166823225	370812804	550246627	300611297	336662762	472947501	477180547	364048847	160583670	206942056
putrescine	4974280	4757042	8435825	8912164	8016459	8226394	6060395	7100026	7001808	5028538	5812619	7975101	6666587	7729355	6591245	6667541	8401665	9343106	8540648	6463732	8040013	7075107	10950006	5711554	7255516	7772796	6471207	8753430	9212042	6294032	8794338	2909370	4458285	6377191	5411357	2468601	6239118	2581370	2154615	5811044	3170809	3481469	2860393	3443459	2794199	2848454	3004236	15810815	5515166	3180685	3990890	5386742	7647857	6577475	4982415	5501449	4871303	3274720	6909193	8664280	2663497	4997036
creatine	1301469636	1329517322	1657634358	1860975526	1617240001	1645488656	1331205761	2049523722	1330906178	1381662562	1205233045	1292187165	1774397262	1905052679	1624199930	1729940809	1345820817	2220628194	1466066690	1423035251	1426851442	1215903240	2069415677	2269160274	1432797588	1871291029	2231639212	1977126675	1622393676	1456652435	1043948809	1048720806	1245576421	1383874312	1568569558	1925229655	1489009183	1397497799	1510503948	992274501	973463041	931034004	1158352188	1179343565	1195497475	998126651	1392327333	1251041125	1472675829	1533533169	913411012	1180903874	1119699237	1374125117	1930682294	1100029816	1478540296	1475755382	1472735323	1220130333	1113752305	871583457
creatinine	242340052	216432615	272110737	366255660	285349573	306277888	256489865	294513733	206110374	168403233	201559937	156040599	201724581	218620297	270340900	225031427	229215734	274195494	242223660	215746329	239376719	165590399	308525447	314615168	208364176	317115259	211909187	226751490	239307051	217582473	270971665	225389964	181384721	241916936	342016565	231669611	264389445	248367020	264986475	189874149	131356028	192100039	97807452	153646682	168797332	219466676	186549551	192321998	220136792	161800378	158300345	221469874	157968972	245680470	274146924	164032613	289896508	176279058	182298985	195342147	179944940	219885612
trimethylamine-N-oxide	77756189	74771942	110841020	121256263	77362826	118657276	94559753	103792246	23307753	18037561	30189554	13136180	30847722	36156366	34747144	30981381	34660380	35039796	25013170	17394286	19251931	16409655	20717840	26782000	21745995	26156171	43191225	27186412	13593586	18798042	11478354	69536949	70080134	100158063	104225137	64180863	91654223	80887757	94603739	24615712	17267480	31726699	8193623	25280463	30755089	28842055	28045720	34426118	25599450	17254793	16000784	18759607	18008642	17691470	26801477	20206381	23717304	40690673	24441386	12316702	18921685	9819865
cytosine	27480272	24847480	30493743	23784857	29307625	30735552	27438180	16921158	30712269	29343221	22381106	21761665	29604563	24461637	18105955	19885892	24712866	29349425	31601611	21680676	23615924	23878298	26610973	29982477	29995994	31233447	23554584	24291487	30618879	12346344	24819105	21696345	25667940	30883740	24161113	19670362	27451507	27447591	11671357	25919253	26818267	21283197	20706674	22298376	19112281	12848101	20238337	20190823	30032222	15507188	11944436	12849318	26049782	20986478	31250545	25577429	21552567	16630377	22774648	29512712	10694327	15505072
thymidine	5339287	5155100	15350287	12726655	16039027	15694808	10015761	13777026	10647574	9646156	8627061	11240259	13682136	10943014	14170742	13320330	9784220	7912845	11530203	9499955	8711176	8047644	12081642	13279270	11239762	10793157	17211216	10841164	13496091	13720923	16423279	1187251	1839755	8228809	6017702	10938260	8936388	7342291	9995379	5260240	4622629	5592282	6029708	5181752	7704535	11812589	10040420	6587469	6082292	8515592	7493704	7495436	5182007	9346567	5702533	4754252	10357028	15810617	8470790	8531660	11841072	14965469
2-deoxycytidine	5656684	4901409	5973154	6040053	4909429	5072895	3928812	5844698	6414515	4054685	4704485	5167001	5778583	5872076	5279679	5635038	4456488	3836256	4574227	5506177	4942477	3575358	5680026	4702374	4356793	5058176	6371660	4946005	4987574	5499919	4608996	3682862	3477578	4109276	4497135	3838328	3325245	3388329	3730384	3048733	3253951	3699818	2854747	3975829	3656758	4672891	4880668	2750229	3158378	4100625	3875737	4152834	3078905	3949716	2530292	2325526	3586774	5269870	4401394	3308119	3959532	4358025
1-methylnicotinamide	38704476	61700658	58706828	59730040	94868621	46111827	66543090	36911683	53891100	42527691	47469253	78895659	81097326	70078919	46937972	46006899	48064949	73513979	62256789	97030709	63650372	63437865	58099769	42825574	45169517	35692321	70048226	65720590	60625367	43176409	26506394	61251955	67280856	74669203	101400984	46275853	69734961	81425110	19485908	75876647	44521084	56307315	70211009	142529265	40392042	31112060	28722396	47434786	43639894	69009701	49894785	35040988	99456934	32770667	54983806	70877645	24947838	41251023	38272081	40601236	24701971	18112987
methionine sulfoxide	15836002	11570377	12363656	29090776	25044555	23372045	15217079	21887000	11224374	14040042	9676929	32902312	13916138	12650853	16115860	22119383	10358002	9589001	9924099	20988472	17813068	12077644	16590104	11204917	9124757	7427199	20974342	25080300	14141575	19306181	16765371	10326806	8026658	7159854	20066239	14161169	14014654	7207518	24310805	5681261	8448756	9303008	9563111	8377012	13262662	11750922	26190508	9882539	9863493	10157110	8738085	19617123	10303055	14592282	5654323	4925672	6616030	27535436	26534825	13578882	19044503	15706633
anserine	11793437	13074107	13054624	17178228	13768425	11252220	13703310	24534614	8372884	10134315	8586874	7230540	14392530	17051613	22289446	12814128	13687479	26424522	10082353	12149126	9078959	8944226	18523316	14122318	10831438	12278216	16326911	13909507	17723963	16287793	11854984	10890406	14952939	12774834	16772786	7978314	11122537	8679654	14547069	9491345	5868904	7539717	2972723	11655594	9249297	9379977	8164360	13210887	10418459	7491432	5740999	6776246	9708072	10253879	14851294	8083183	8676236	8825615	8221012	10818204	13867329	9558911
carnitine	3308359738	3369113852	4149492274	3750741484	4630271183	4751760680	3860002679	4361515722	2890687825	2241728111	2165856332	3278462735	3166536299	3109174474	3156989510	3104593585	2367070839	2366322610	2529729188	3311062316	3306192144	2568606382	3884929234	3008527858	2478052113	3047645852	3304892645	3393515773	2645642789	2554739991	3656099045	2256816678	2923273933	3335653849	2752239528	4078850754	4031229204	3447805091	4034896311	2329451790	1446496377	1667955296	2577325835	1739247984	2577543657	2695735133	2794496731	1983729456	1967314004	2590454778	2532307035	3043040382	2122708715	3183810619	1819527062	1625970603	2466585273	2663248238	2945520031	2172929635	2295171632	3235552280
C2 carnitine	2471052566	2172096054	2581915032	1965703973	2741092397	3025701810	2526726810	2483328206	1776451222	1464381717	1565824907	1547885948	1483838435	1702517473	1533334499	1449965590	1538945658	1624202992	1440591464	1653827665	1887887424	1599962949	1793668118	1336305900	1855576919	2382327106	1562974353	1333615274	1395690271	1187144248	1473151998	2212724853	2161775420	2732233149	1967804054	2281187500	3526972847	2382491696	2248139151	1696607351	1239926689	1422956673	1338826450	1147493532	1564655383	1387655439	1408278886	1582077441	1572726774	1126361934	1119216525	1677304357	1429514698	1587238432	1412409891	1573404654	2322237357	1374021615	1240215910	1329329180	1184881528	1283969756
C3-DC-CH3 carnitine	830389	782733	1193564	1140863	1155093	1013825	1550838	1139920	1263973	898637	933991	1325321	1990607	1567445	1210897	1406167	935586	1741269	1035229	1480454	1358103	1381844	1430700	1310722	943034	1266900	2104448	1805179	1261997	1099236	893667	519141	770872	1079495	697150	2001993	924695	1243933	649755	562265	552564	656675	1818355	1181855	580289	521232	693773	618743	837272	1289671	504537	811805	1031176	748028	762656	634484	718432	615310	864641	764494	654918	648472
C4 carnitine	139448930	104286569	119427849	77012633	99491863	144446119	109323787	71288315	61046999	76731194	84333118	66251329	44044061	37827118	27860317	46462876	61740091	59121806	62643711	62414200	78970343	88373999	72994595	56712954	102717524	82491412	38049548	46713960	47401389	27051303	51540220	145704337	102635918	175166236	118601794	59160021	237630880	90601462	55025696	87388641	56741529	53612356	53378242	34227037	24762010	22083897	44463212	48339310	38586158	34554205	27043921	38550350	63184337	46594809	93210274	75468153	39718757	28699561	46041533	34999462	23175636	28593859
C4-OH carnitine	15872443	12300746	16901588	13281893	18883517	19203151	14291863	13431659	18603386	13613892	14936114	11839169	14599804	11122632	7675343	8110421	16506044	16814927	15997831	9023238	12946225	12033590	15055140	11179900	22019849	29350808	9275163	8433864	12600704	5399510	8841269	11590486	10684389	16978096	13607207	16963329	20805292	19010334	13789521	14936567	8859408	10122274	12323270	8575554	11508886	9926469	9113624	11682009	14363419	11397455	8529700	11116157	9500925	15681825	8384480	19540001	26312385	8893073	8144235	10442877	7041614	9272602
C5 carnitine	7714609	4726766	8725851	6668377	7016293	9748629	5723721	6753222	4881320	3884237	4379219	5224361	3764656	4917851	3426909	7449176	3747242	5083157	4565041	4469936	5952249	4313586	10013589	2807155	6069898	7520284	4156343	6744141	4542779	3283669	5862359	5533780	4316358	8372426	4229465	7259407	10488534	4656969	6538787	4750303	2830806	2657143	5588330	1799672	4228180	3742629	8144126	3281286	3771772	4785021	3918810	5747583	2552441	7155303	3551361	3512913	5587740	4413409	7219937	4033930	3571552	5237968
C5:1 carnitine	396266	263328	481357	490827	446012	606837	327136	497644	434862	272921	298319	609571	300281	242911	232066	569204	290532	281520	255188	393811	417429	303098	831170	206631	365036	543637	248806	556823	319272	383947	595484	210381	236940	293611	362199	371434	461218	252217	483403	288620	131982	197914	449121	149973	197346	230437	475010	221255	209998	318380	290596	305265	203227	537436	163450	143341	397809	223704	397743	256205	296644	522795
C5-DC carnitine	930306	653811	1507811	816600	965351	1693264	2509275	749442	1288615	845862	1823072	1815478	1317632	1928478	1735282	1749833	917765	2394842	2160052	2865245	3154058	1653453	4191963	1589349	1649198	3877458	2025129	1402443	1330560	1594894	1375311	1064846	800583	1710274	1398812	2849183	3048043	3859977	581334	2824408	1421781	2274210	5157356	2159553	1246877	1044376	1229396	858010	1531949	2101025	906674	1609310	2534479	2459340	3565014	2656122	3277795	1102374	1112909	1063647	1038488	991186
C6 carnitine	6700169	7342987	5991005	2018064	2868876	5977526	4763958	3280555	4842217	4666507	4461453	1815170	3077081	2696999	2042385	1874719	4537350	3942485	3811159	1883482	3832031	3770339	3797025	3902096	6124172	6284138	2266350	2029170	3572996	1476007	2807616	4123109	5403914	4208800	1377570	2822880	5449791	2431437	3297004	2642228	2405988	1980720	1524819	832176	2606899	2508218	2478949	3583955	4425303	1619608	1726198	3508036	1662362	4269346	2228804	2872275	5818378	2635331	2931772	3577566	1868768	2539881
C10 carnitine	1061000	1233074	865372	314334	351963	909861	631000	514461	1330239	1290799	911679	511528	808421	769354	445191	506393	1143642	1010510	908955	493564	1203743	758434	924546	1062264	1303698	1498177	608816	750050	1331202	360585	753771	399634	778680	437260	130674	241603	389843	236599	431013	549226	442522	474166	288651	215410	472934	351896	360178	741882	872324	278382	278476	555063	270250	711885	376626	464063	878459	452897	471098	653155	315465	390733
C12 carnitine	963042	820169	552238	225874	288743	781546	305949	631724	1005489	788697	852818	308131	668622	770295	392753	383477	868541	759588	799252	435246	753266	609262	893641	611032	915625	1393356	460900	419225	827470	374503	508629	445760	700599	412890	80688	104125	425824	188713	500101	577010	352231	529780	173688	234711	457216	352666	291856	689828	754976	280901	317525	484041	256374	668726	266351	421292	1082441	433770	343393	551251	363340	336704
C14 carnitine	4103761	2977402	2634354	1287096	1345632	3326187	1958615	2796100	3846552	3193050	3595597	563552	1539279	3176420	1812947	1724510	3535824	3497656	3554760	1895337	2594132	2257689	3935768	2695784	3692368	5959004	2166294	1504772	2818738	1770566	2470003	3333764	2990045	2302258	1001421	1054195	2206250	1716683	2421148	3146979	2370854	2990381	1016870	1638657	2384312	1440203	1526517	3391953	3414705	1749078	1609845	2142887	1914809	3245637	2046542	2395094	5166218	1859737	1262397	2145775	1595362	1970560
C14:1 carnitine	3412117	2905756	1889295	925172	1066100	3278446	1713606	2807879	4376895	3685546	4347655	1327094	3132895	3475614	2065290	1722816	4049420	3627283	3378249	1829284	3071612	2316500	3770285	2700391	4548732	6743444	2330399	1611592	3216694	1875202	2617941	2046560	2419524	1295401	488104	723147	1680599	1265115	2307820	3032249	2147811	3358135	848153	1391935	2407779	1678594	1504326	3554727	3464593	1379656	1452552	2467492	1577348	3147299	1457197	2380544	5982440	2000279	1289190	2194783	1588660	1962160
C16 carnitine	10680915	9010840	8659600	4278737	4416910	8045548	5930857	8536070	9884824	8697381	9931443	4098451	8009140	9182835	7556622	5827720	10992840	11160992	10795114	5126064	5849372	7270243	10694772	9160877	11784423	18326830	6714845	5296614	8791585	6595483	9194456	9763822	10136281	8790047	4023889	4902863	6662776	6188335	8022692	8726356	8381828	9053140	4171891	6819276	8733432	6512219	5584043	11227591	10352566	6846286	5298248	6031677	6576231	10564808	8071649	9687970	16979667	6141786	5008612	8021664	6025974	8155844
C16-OH carnitine	246871	252018	204586	68909	97211	286446	113704	216109	380361	273579	298078	108940	286041	362494	136312	172644	332377	324674	324944	242320	255679	218619	337951	273164	338535	474859	229908	127195	274483	164252	232923	196455	198133	180493	54597	61323	164216	108251	197758	336033	211895	258205	48941	176321	293457	88892	133337	304409	284143	153342	210908	182121	217209	251463	225292	219390	368675	182697	106347	171593	142618	177653
C18 carnitine	3411268	2949256	3053767	1779744	1619390	2633277	1913779	2406218	3923955	3604974	3194920	1944051	2223026	2170603	2939042	2553508	5273764	4016790	3985341	1870988	2093988	2235558	4299711	3592772	3402645	7253321	2930819	2193204	2731346	2581439	3827217	3254996	2984900	3095449	1732654	1612645	2066789	1831499	2374117	3698926	3386341	3312487	1732645	2094999	2156873	2456950	2496951	5107501	3936389	2564309	1870755	2011462	2064616	4163728	3177646	2940496	6699418	2871947	2085600	2435754	2508791	3741937
C18:1 carnitine	10360080	8581809	6539088	2564937	2814060	7572399	5238620	7512081	10079594	10011992	11016466	3522374	6442462	8209350	7674046	4890463	12142300	11344416	10397769	4625992	6240333	6729246	10192577	8531771	11698491	20137910	6841470	3994023	8975194	5956743	8554905	9014753	8030212	6339079	2125391	2570228	5595292	4685290	7586546	9751426	8431905	9870478	3132227	5288706	7521073	6691201	4811760	11254235	10734984	5159921	4209527	5585958	5437118	9628094	6976593	9656738	18565786	6110127	3438315	7873862	5516970	7879910
C18:1-OH carnitine	353621	317452	233666	56355	121930	410668	172706	325306	634594	609453	588317	215237	480296	599788	243971	248073	628945	614485	643776	353123	437567	325602	482085	434892	767410	863642	368016	210028	469260	257165	350927	268643	258574	196558	52831	58127	287162	143948	273523	660647	407723	560655	99885	388994	441848	206631	226145	498705	569787	293550	303200	324592	333628	381031	413954	520265	656103	308922	139041	346604	230845	269263
1-methylguanine	2096745	1921835	2482034	1774768	1522945	1226103	1974737	1529005	1920614	1505830	2163447	1512077	2193955	2524335	2464111	1505543	1693740	1265442	2407124	2459894	1924358	1363819	2892750	2403337	1965467	2660644	1196385	1572726	1961264	1572961	1514003	2295417	2013479	2830832	2082261	1132202	1946454	2565499	1237559	2765768	1613450	2318282	1342399	2714557	1817237	1742929	1258475	1832714	2360793	2257664	1966607	1449756	2020476	2342918	3698422	2201555	2849362	1896390	1672461	1454172	1478507	1234044
1-methylhistidine	49740074	53055031	59677180	57647265	65239900	86979018	68586579	83638990	53874538	63443367	56831023	48344522	57778707	74475856	71631297	75174804	57120546	57151858	67446429	62712343	72784038	54829859	62099320	46895100	55840001	67834784	59685039	63084863	61302020	63914237	47015181	49402788	57128798	61531666	59467943	58022189	90559432	45048547	82670587	62219582	64449781	61878330	38373019	54401226	65159281	63512781	73974514	58836389	59055196	58312328	55974850	75362252	59721251	60225974	51306715	51037371	67131014	68036595	64324192	57352035	65896536	43251182
homoserine	32535745	27396348	33931783	62551980	59723908	59549273	36174366	51166370	39068371	41883840	32662063	91660865	48099525	45775789	46890838	62775136	29497865	30240185	24886029	60614095	62550759	40646751	43040863	34282910	31411149	19456997	52501231	66525287	40522337	58467405	39565414	19556666	18622344	24818107	39957844	42927169	41292493	25850931	53820273	32765420	28349056	23775249	61616956	31237197	39690774	33797242	68468774	26345275	28903506	53027971	63413758	58908122	34925274	36191914	26603321	18976124	16179924	51365889	56877190	35896881	57941355	37655589
3-dehydroxycarnitine	150125808	132442057	192165456	153295375	183430084	165923374	151469816	160165431	105673919	96409426	90600065	99437988	99694425	97120699	106265031	100530829	123475075	127886668	104526344	99096196	104678850	95083436	194848621	98476748	103135811	143829184	87266180	99768451	93532718	79476514	141584613	99566178	159774615	184949314	99420568	185124402	145146176	122965044	183881339	90117117	73425469	69797751	84044013	62955099	96037642	93869542	111700573	123568730	120485768	79573877	84202535	99039815	75057765	179212130	71473896	75627982	121736401	87801320	91435883	97427179	75992716	118286412
4-acetamidobutanoate	7716804	7591065	6280179	4348710	4075840	5575679	4435624	4493594	4574140	5691625	4724388	3914952	3767388	4002758	4137194	2631179	23003795	15420612	13077880	10238166	15940870	6783183	22851992	4419594	7684632	8158877	3192279	5000513	5628064	5026915	5322618	12372231	8486759	11089145	6330239	3511709	8810714	5648599	3826172	8200186	7628200	6299350	1863677	3663672	3703740	3690535	2954601	24871544	10435835	6140401	12035343	14724539	9809313	18065129	7923212	11633883	7225744	2984522	5283849	4565045	4721294	4567417
5-methylcytidine	486636	466164	549425	438515	334523	425933	391190	484483	521625	341593	374491	302866	392407	492867	504882	393144	319160	499610	462600	415051	342335	297844	587896	621371	403349	545988	394597	367484	444771	337394	400706	360439	365860	462576	329507	236771	332919	498354	358821	301952	267470	347017	202953	308991	422508	494451	352658	274004	469446	247899	332696	347105	307051	477523	448232	209803	473065	408578	486418	395993	338399	394282
6,8-dihydroxypurine	13638848	19870493	21283555	9678186	48295364	18184756	34423138	6475237	6583797	12038341	5239541	14332835	5626415	5998624	3020296	7394476	17905755	13679736	16922854	9372652	7968777	17052087	11655848	12886286	24920614	6552883	7600040	8366948	6048887	3096357	5245625	7902613	7691670	25198973	8315477	9584129	16342045	16074938	2297533	16975481	4045082	2133742	4099902	8364157	1945655	1721773	1918693	4157351	2744497	3979251	3022479	2730472	7675556	7186632	51811490	18926945	3083751	2482459	3664220	2660803	2115762	1910332
7-Methylguanine	8591938	7961879	10425847	10083979	8036548	7637440	9326466	7535519	10260219	6022337	8720198	6981361	9355797	10922554	9148864	7455984	9576447	6256718	10295845	11472165	12426873	6803915	12793398	9009442	8058184	12559331	4651391	8678812	9257367	6333485	8195442	7992041	7917129	10704678	11285879	6564037	10011640	9758217	7344236	10638933	6439528	10043486	4684759	9306933	7311625	7713909	7070248	8023360	10942086	8500153	9582420	10873912	7781365	9298494	10968788	8312015	11031700	7948642	7531656	7515469	6255402	6052070
agmatine	838201	307677	404198	533568	496280	344900	380036	313417	396050	351286	394231	479925	469985	420002	381935	305186	436871	444559	405639	342368	333252	628242	339193	420486	382501	511169	537963	362292	324869	366377	327825	686982	691694	444043	1167458	1183346	372395	245703	289247	487569	454380	462524	377868	348677	435424	268485	345624	568275	308404	405130	292124	414716	462041	304684	652569	384860	354319	523873	327229	381705	350257	339295
alpha-Lactose	4404517	1869235	2062757	1644887	1345538	2006273	2069960	2149987	1711424	1821431	1537965	4187181	3165116	1309461	1759304	2856607	2007584	1567877	2336487	2022555	2102878	4488143	1660677	1221917	1383986	2200924	3674622	1961457	3106783	2056464	1894306	5436506	4481258	2372733	2948309	4386999	2268156	2853367	2702656	3542081	4366632	2459982	7385080	2784503	2830891	2350707	3402030	2342446	2110238	4921489	2825671	2768484	4365057	2991810	3578363	2647160	2471179	3980597	2406271	3472898	3700072	3675298
biopterin	2085206	1414493	2729470	2089876	2209340	1635625	2131688	1649170	1291685	1637432	1830640	1866686	1481177	1192213	1840978	1578865	1949135	1376403	1588114	2590128	2072779	1549958	1875328	1836846	1361388	1383628	1337289	1015474	1328181	1840124	1173772	2059134	2505364	3229222	2451508	1042604	2378000	1799379	1911774	1604042	1437526	2105628	1187093	2233405	966793	1245064	1370627	1538496	2106405	1229079	1478390	1589516	1965459	1501823	2746352	1831338	1359720	1824022	1297227	1729688	1340781	1033952
deoxyguanosine	126923925	209291720	120738664	177562463	260720752	129485974	80929351	105297165	435679443	156433754	143394193	221230994	406226782	176841303	116370608	73235231	113466542	132655912	190479907	149085577	140906327	109302270	94262750	198304575	351084094	170308481	154353575	194437272	242304307	152111648	113214788	131264089	57276745	2599352	21310184	1162984	4972974	1658498	40288997	257221384	7220224	11790132	1797656	6597931	22804977	5435410	3624464	86145427	5203409	2275272	3816463	3616993	5854910	4116432	79260492	5618313	13822320	30001379	8358188	32486461	4691137	3658737
DMGV	18132056	14464574	23291187	20310265	13955213	13904811	13997266	13863996	13416087	9332484	12800999	11079305	13351332	11842496	17609450	14383100	15810564	15684607	17929386	16710083	17381322	11694283	23945563	15887274	11835313	20601542	12332400	14032999	12878233	10177099	15936101	21822693	16482557	27182569	23389368	10511465	13867292	16049321	12316859	15369851	13727204	15589745	8747210	13514456	10615407	15633898	13402865	17078523	14890989	14924399	14838976	13958700	14437048	18752490	19797576	14584559	19461854	11604383	11425690	10666678	9042535	13299042
guanidoacetic acid	1088868	930162	1264796	2332654	2303441	1853309	1178020	1510643	1576153	1131956	1069261	2925084	2362471	2451908	1860134	2219604	1319171	1655574	1359787	1914826	3143631	1609670	5481086	2012879	1851689	2668951	2068293	3716108	2473620	1608876	3548965	292548	693664	462572	836605	2810679	932244	668479	2147092	761319	445740	475538	1849058	609704	3593329	2064782	3606434	963716	2257744	2050548	3400587	2598427	665173	4741635	964067	787408	2692436	4619598	2673018	2161238	2079185	3069799
homoarginine	780875	758125	740541	1050552	1192465	916196	951571	1322825	931245	1437860	627459	1579882	1706148	1430198	1518566	2419965	1071932	996647	1173452	1630030	1024527	998439	1068616	2921996	1187907	944500	2294014	1357191	1433971	1428106	806053	769776	585831	641283	832955	554310	797716	356497	1075717	820861	936221	597398	496694	1047183	1271754	1220141	1769281	901955	738592	649184	1294276	1057884	687171	1013497	2256678	723952	682104	2594096	1377284	978790	1170577	832645
homocitrulline	989354	1232949	1542461	1366825	1618726	1371995	1207528	1769604	818902	1039302	676693	1022148	944108	791921	1108198	1328256	1069873	935487	893612	1131310	1201053	660182	785894	841196	801224	663857	958579	925859	720523	714178	520103	1134169	1307168	1778654	1750080	1298254	1327044	1295965	1572195	1107581	1162265	860353	962596	1130932	803664	983963	1376402	1007308	835212	954616	1020640	1089411	885028	606756	1462892	1028196	695077	937459	774007	594381	643979	464780
imidazole propionate	1821337	3425072	2735545	6054671	3574367	4640844	1369725	3677036	608350	337428	842133	880676	366897	503150	972883	1244745	6376133	7451127	7485910	7437457	7202175	4340800	6750613	10353493	6798708	10902840	4263668	4550501	7527022	4106466	7531182	753323	2848526	1446263	2980366	2986351	3091531	888748	4118044	471162	235430	615931	553738	169133	407820	815219	1080202	6523551	6294748	2221106	6866075	6206622	3467920	6812592	4897065	3206570	8965796	4840710	7632472	10315627	4709653	5841155
imidazoleacetic acid	909573	958556	1076710	1799199	1386686	989675	934296	924834	1019692	494363	557337	581825	580628	640825	999200	654077	778265	1163671	710186	603129	1291726	556805	1561367	1022303	757664	1171699	597751	605635	657105	809132	1214367	604661	1021772	1452088	2140585	4342092	1816056	2432308	2365011	1631612	652075	770029	1226999	954706	1515552	2256965	1546125	1120575	2497523	1562768	1703298	3219491	1413166	2586774	610373	827708	2088123	894326	1687668	1095717	2030643	2444681
L-a-glutamyl-L-Lysine	1611975	873418	1496880	1411804	1396317	1467329	824783	1532449	995443	677230	630095	1561113	1325611	1113817	1037227	1966891	753909	668202	1211012	1941587	1817696	957296	1449878	1116863	1251701	896042	1749670	1751614	910729	1488651	1287169	1523602	912852	1573636	1638109	690804	1594502	414070	1647295	1157807	666640	734178	525828	1229821	1130420	961419	2083379	852160	711615	1095920	1877670	2231583	1145202	1613739	1085456	1192707	1109016	1900119	2061281	1014955	1599226	1188682
methylimidazole acetic acid	4592097	5545862	5069905	6554211	3944839	5613951	5880720	4118880	7809125	5450777	8213729	4666023	5614057	8010539	8295985	5963273	6858404	8178633	6279332	5057169	8529104	5362297	7084438	8733002	6844895	9239071	4594145	4962797	6346307	6472933	6225722	3276993	5769918	5153435	5813473	5638109	4956515	5813014	5844976	8426368	5008627	7912632	4704585	4269452	9678137	7559579	7162865	7005596	11579327	5609879	5001966	10589856	5338165	6499627	6761287	5264458	9342764	5121877	6173505	6802918	7700855	5782681
metronidazole	1545732	1432367	1885169	697004	1060411	1791772	912805	5426229	747574	947293	921560	673972	1010042	1602614	931799	1005221	625429	975222	736982	797107	1086546	765370	1603873	417143282	168752413	225972291	1685754294	327468758	753348062	341839677	2878582864	1246612	4632359	3282438	819896	22472373	2837730	4074069	7927727	1046330	1873875	1239809	3259797	763730	3062210	1086427	2344958	732705	1147172	883340	1049920	64316761	2526960	3367535	107605008	42376426	236667459	1907516928	371310360	671269028	404027571	2740602545
myristoleic acid	3620242	3261953	3141999	2374753	2653730	2962489	2286231	3102747	3734006	2158296	2475919	2580260	3267628	2664683	4207107	2867092	2831122	2823621	3783280	1992929	2832800	2830069	2323067	3383993	4081813	2839700	3250945	3038407	3636002	3065368	3045932	4304304	6682066	3990776	3784514	4521178	3130159	4189919	2601077	5820983	4404132	4173685	6116979	3284534	3325050	3374556	2572130	7148432	3019776	4834387	3604642	3125920	3193802	2442416	6046614	4909289	3508012	3065921	3316268	3702958	2763356	2988101
N1-acetylspermidine	24442075	26133484	51965347	42303175	38652248	31828012	34919968	28588804	36320029	31150306	40889562	33758031	45791106	38740920	33199229	35078413	46269692	50106672	62244533	39771621	38871571	30465024	58194455	32874297	46668726	63966398	35824675	47091378	43309054	37000734	39029264	21862301	25874459	62107713	45833631	25780952	30792312	32724255	23533861	46874872	34233433	43661848	21161340	44842924	31907917	25777287	30344546	46266314	40642301	32382522	28419030	30778688	38901918	45934486	51288155	58343290	56989266	32402347	41017595	37184979	32650162	31177214
N1-Methyl-2-pyridone-5-carboxamide	37088859	31993825	48965909	36223610	36512761	28557036	26299141	18744497	30688525	23850655	34233223	27877940	37015840	35449025	36090824	25205889	27571735	38641332	35784088	60127777	30763443	26879853	20797826	17123878	33288656	13286710	36151819	20851823	27345864	24168833	8750511	57082542	40527943	74910123	58634120	29019492	33884833	39610970	14061682	44614887	37234547	52004987	24209183	51532974	30597516	27593439	22618321	25441436	30091031	46396318	39301431	26761178	38959683	16243095	57925818	54402386	11187713	30045652	20708936	23631545	21471782	7294581
N6,N6,N6-Trimethyl-L-lysine	156021469	108000615	162307184	150771105	118753549	154851586	173503447	156320863	90833372	127160695	142468820	96367764	101759489	128762445	163116326	155508714	158302612	136618561	133106745	162602894	120813976	165134320	109362425	118809566	122173328	112020398	118845350	98363253	106078992	139631115	132070831	138869327	198957191	223871713	121162735	142238853	173890100	99969655	169780762	106430722	168407826	168500280	153710718	169711296	141168887	129041524	149960573	174461222	169364298	141091033	101667765	171338732	151510961	156870955	181527694	191660954	125939937	139570730	152277429	184889290	136806528	141020488
N6-acetyl-L-lysine	4510358	4221663	4846014	5700028	5324067	5430765	4264381	5250928	3270121	3162757	2849736	3596028	3500738	3201788	3433948	3330312	3960607	3586886	3863428	4271126	3823055	2720475	4335475	3394264	3334093	3371892	3643699	3205632	3134130	3099194	3050846	4686904	4594911	5946199	6368938	4971379	5215604	4554939	5034931	4095765	3351228	3244775	3209880	3599175	2693408	2912765	3083881	3774197	3419772	3635334	3113247	3305519	2995402	3773400	4339686	3339056	3249531	3530626	3232841	2805072	2796103	2636092
N-acetylglutamine	3258059	2340178	3418959	4216831	3448241	2909511	3942589	2829271	1200726	1003531	1631589	2169029	1246771	1575854	1845891	2556617	1543087	2137371	2585645	3445259	2466943	1515587	2159299	1535310	1375406	1626698	2417173	2050501	1211050	1670877	1282849	5216408	2992492	5446989	7945303	2844760	5215107	6206957	2429431	2935890	1783654	2181183	2269842	2779322	1417157	1358533	2285712	1516598	1694645	2433508	1714348	1810403	2862960	1703306	4216959	2712631	1542407	1716097	2078452	1190393	1490875	1135809
N-acetylputrescine	1213449	1378539	1481690	1335877	1015938	1118231	906049	1161748	947141	707105	771494	815384	875119	1045502	1392215	1341669	2845598	5091666	2277478	5612247	5251416	2158017	11613400	848040	890351	1639128	1225724	2270709	1963988	2185779	3171837	1467709	1600333	1538836	1624348	1045583	1334895	1184469	1118034	1171990	942000	821549	1057155	1144882	1097777	1135078	1496193	9281883	4942581	3855540	12924392	12502775	7358913	22362655	948189	1008357	1709210	1271218	3983317	12095750	3663247	3668464
N-acetyltryptophan	37631799	27922699	33748474	28061401	30444639	39900103	22551863	36892805	24415018	28936469	32285704	27455456	30784281	32332605	21894600	35190296	59839295	46900871	52501726	45108170	41432110	27599600	117272880	24378750	33061640	54246898	25063141	27602691	25068399	30013151	48131229	46878363	37110794	48965776	36759011	30298742	37998479	27624917	32071784	33797559	40236733	36282918	29751205	42122637	43519978	20873540	39705155	90310385	82861125	47350454	54052171	64876096	41534682	142391946	27155652	60586804	64598628	27788054	53615239	55077574	33762198	48546474
N-acetyphenylalanine	1944762	2415530	2569258	3665406	3772613	2376100	1694243	3333551	1751609	2001826	2147457	3167005	2277846	2249782	2436270	3554940	2977399	4010313	2865871	3754494	2489660	1312883	6586135	1256024	1871347	4722238	2656874	3347130	1707772	2196270	4455271	3098653	3517394	5179931	6180980	4494416	3417294	3240613	3981777	4268826	3816331	3410079	4160071	4628389	5091326	3749734	6823572	4393650	7355576	5161559	6470161	4249775	2840022	8424629	2659817	3911555	6134175	4884848	8085200	4992797	3151057	5058699
phenylacetylglycine	46652613	20288629	18801567	41471038	15633950	39058581	11488795	24336356	19752126	12947557	19050814	15906243	18716047	15864811	27254546	17170847	2304462	2369831	2112281	4437644	4261942	2837213	5506393	24505730	17212821	15837975	27082931	4423724	2171080	3113151	4625508	80473224	25630848	28047995	79347615	12983107	45322320	16816181	18232336	31284006	27778621	31167221	15218558	37635605	14032891	21518961	16014562	2972282	2333417	4229882	3102011	5100260	4585903	4523018	48068087	30536627	13633688	25183319	4248067	2419244	3003444	3728706
phytosphingosine	133369	60461	66603	79151	87045	91216	71928	80264	100491	79512	92990	127522	117175	137422	89808	87886	106044	93776	99165	136208	97748	66034	121003	53708	100715	86346	115905	81374	57329	107188	89009	75424	53497	78313	69673	88258	105050	121845	76152	114467	74862	106933	46279	95247	140016	90198	101127	72012	93051	164997	100572	114573	87013	105946	158547	79258	75955	129291	103466	59028	102138	73050
pseudouridine	87787765	74062618	89587169	88459125	89188740	91980248	74754536	73178485	93444007	69233891	72839304	49458233	92537229	84448221	96298921	74173601	89938655	78887483	90401134	83599637	86867939	74182208	96955016	87111040	87208542	115797677	82521376	72661997	80268710	71476085	76656058	66262853	61677364	71593474	70564468	75663014	68386162	65084713	68779669	71236443	50973197	62938822	33923299	63657367	75812620	85252968	67828870	83190789	81649517	63833965	76924500	89206042	63667509	87082745	67633078	62047000	108852905	80553773	69582903	66510766	62916380	67615259
sphinganine	701971	494182	501830	418856	640851	717779	478801	515990	921657	490880	623269	612804	789742	952110	409183	386979	612586	645684	632955	501674	562355	603766	447258	591626	932811	318647	564317	463645	475400	598969	345738	705511	1175132	891011	939204	1059890	1217332	1157803	572513	816061	1307059	1129808	694640	940199	945973	380902	591690	629393	725531	1260894	901034	972345	1014342	432256	1770365	1621527	388748	712694	770815	606871	515531	421799
trigonelline	183445273	152814248	164439068	251032202	230194062	188269472	116599933	173681552	643029	653739	743629	387952	932153	905210	933188	564913	1273112	1020493	1242859	456834	391571	318712	379670	362843	651308	330666	421852	786514	375167	831155	245013	159308911	141370680	157262631	227675134	205402531	180529746	116941169	175078358	1205604	1160362	1470061	1297862	893016	1418477	893377	862600	1454502	1091887	559704	388418	1385567	3649207	432508	404403	589879	1137610	609211	709575	751454	567565	216455
urocanic acid	79824474	35435505	46157596	33845427	25117178	31911080	15100883	38628858	35430963	30730488	27746913	20143258	17035743	29384358	25877663	31228965	29891647	37276810	26758523	29840969	28158471	17461914	48130939	22395288	40872816	31050674	27905173	30644666	28347545	30701325	27682150	33227396	37572945	40645437	22167983	17599615	31752468	14441190	33873273	16130327	40071844	27648353	4412064	12274680	34770315	21132411	33483554	39363324	83366552	19887248	21751022	78432836	26035654	37620629	19490443	41176633	34741947	59167390	26933386	31879915	33843052	23220646
C14:0 LPC	10179479	8947295	10026552	13760782	13968812	14260033	9656237	12696617	11017106	10162708	8501907	16349774	9422256	7881574	7631817	7382893	11163929	8070132	8872316	11050819	8472763	7359258	9838173	10028892	10306946	7399759	7887596	11331272	9147810	8726837	10501176	8357498	8009479	7288504	11214409	11809172	9997556	8927787	13163938	9789319	8125779	7251477	11212422	7538962	7069512	7082805	7849264	9071845	10682415	9201257	8760729	9042322	6796344	9437325	8058734	7720103	6796962	8077282	10381134	7818090	8989814	10764306
C16:0 LPC	1546902366	1520071615	1472089816	1407821190	1531361244	1620050921	1406837806	1452635603	1377047527	1380859734	1369376037	1460508561	1455861951	1441094269	1422604096	1257905241	1295046164	1090262201	1362461019	1529695852	1270929978	1256028917	954579602	1357917608	1446292747	833485947	1350120336	1284768881	1305044587	1261126851	1162380961	1450646703	1262338507	1324079606	1357700880	1126299161	1318122023	1273706497	1319576862	1329037781	1184668474	1249181070	966960050	1339340830	1275713940	1255974099	1132631861	1100729877	1110586836	1196383345	1172157490	1148763106	1205021384	861257332	1244224061	1194931411	748694200	1228171116	1163468213	1068482609	1187552176	1008527374
C18:2 LPC	830747246	772686546	674732421	719142075	940106111	875330744	748585428	970979531	990617213	852394500	749252748	1167010203	796937270	688167267	632872899	615937019	746627145	670023536	623221298	831772184	833170819	647929524	672362081	713886443	802111699	639642532	829872084	807594841	685914514	730327081	1010642467	773384352	637443189	585963105	668588851	692352698	691713631	662564236	891784031	871288326	668316500	653018846	798249213	643402228	561025590	552494668	559704889	656472279	654539546	779919737	674517076	756852366	574389163	566159806	605515716	564200184	556869979	737243752	668817843	517667947	686255463	868318551
C18:1 LPC	196379138	188007579	162672540	175134211	206625037	226950069	180520295	229778688	228754766	204090087	196171767	260899910	222450747	188921923	188209899	148025017	204406687	168417380	185568943	198468949	179785758	152345193	155394370	200951202	226136520	124953904	178088486	200999045	161176666	171046996	213808066	184685726	151919750	132553187	153975260	146937702	173855203	155518159	203246440	203434305	158803046	167959902	170379735	173755105	155652250	157958829	132560769	174461132	162990583	182099925	163672519	158089091	136918533	128698696	160085218	160191744	107245236	161110864	166459093	121159666	151719121	179949320
C18:0 LPC	277749360	281571247	289160011	332542818	448716737	316656129	302400305	308392128	564935559	497235783	536502329	545287223	581430688	519655555	431778625	387980121	465564822	419882875	491685682	546883846	461219050	419287670	359963205	491630512	504733726	362305395	450058798	485127298	429988341	440343127	358558144	272665771	210521432	248878131	322824962	330170804	245349618	287519339	286582257	504467886	384408987	475730409	347223415	508057375	456901354	402810898	354429999	389140511	445655006	483484074	495080606	403077893	405888531	329257869	403654443	374244612	377785536	414388267	400641846	335944653	426772955	322448103
C20:4 LPC	82883713	65228760	60432849	79718248	93596634	88796942	78353783	116161209	200025941	153608287	153814018	228529266	233413291	178333480	132398183	90306098	130168287	128711028	115648139	175301351	142161349	145209421	126911807	152367367	192571521	110212730	141241811	188984181	142329976	135193701	155863254	80767860	51447601	49601002	70606455	71040425	66748104	66507528	98455477	174264296	114315925	131692309	162872403	162212868	135825612	109214715	79203058	115572533	110480260	161436881	143467249	124769208	118272372	95378508	123878832	116977103	89145792	118025251	143509380	93582640	116436804	130557711
C22:6 LPC	49768846	38018212	37315604	50424773	53731768	46921186	40035864	60512547	41137859	35191713	30508918	47956496	64730779	56635156	39452508	33488227	26053229	21300175	25497318	37989260	41143951	35260969	23914358	40037540	37177220	19615720	55100584	54581923	44711242	40697689	31688082	41603485	25202910	25203753	40307693	44044292	31827511	33703239	56489608	29209680	19466252	22005419	30387993	37960985	42747723	36139832	30000829	22382678	19143866	39071906	36624576	37299256	24086373	17919295	20608858	15476010	15866079	48032720	37975073	26893916	39145450	28792115
C16:0 LPE	28550557	34110739	26335827	26138527	30258791	30360276	27916391	31016813	18602949	23508412	19636665	19076075	26547692	27469764	25480191	24231709	21433734	16895693	23314904	26854775	21705154	20083216	18214359	20056448	20740911	15614121	22426643	23901246	22809232	21044950	21474577	30904673	29592210	26354094	26437463	20881244	25753916	25036906	27998609	19043633	20748608	21145039	12049964	26350312	24457531	22507006	22048645	19269373	17602100	23533857	20672195	20189962	22593013	16731392	20503098	18378402	14932127	22127932	22091072	20413197	20743289	18716738
C18:1 LPE	8852892	10717373	7215523	8856322	11495332	12533536	9637729	12907717	10170376	10259445	8305039	15823999	9973735	8780833	7851128	8511157	9622060	8132102	9397239	12579106	11024700	8227276	9357512	9244198	9729621	6643791	8951473	10714989	7535428	8777521	14235995	8808191	9513007	7085509	8493397	7800646	10224620	8784935	11442689	9199371	8410161	7793496	8956059	9633389	7748370	6529555	7547300	8206964	8184157	11689199	9191446	9487700	7967390	8366015	8236474	7446599	6232579	8264028	9953542	6790615	8099540	12004412
C20:4 LPE	9616859	7067617	7579235	11504653	10866660	11550134	10819727	11353459	16251679	12472835	12150711	18877263	20793128	21136687	13721386	11854598	15112578	11840531	14863803	18700729	18652908	16566575	18197273	14776819	15469012	13624626	16006516	19907101	14889067	12730032	17225397	6829843	6362177	4181340	5381177	7061338	5934638	6593265	9869661	11372143	7357591	9207381	8798370	9752142	12959245	9675948	9401436	12521182	9539419	17911899	13398517	14276484	8769751	10680682	5376900	7053279	9699364	11807772	14464137	8301581	9522485	13031230
sphingosine isomer 1	480682	544185	361614	301230	382297	514045	426330	464691	559005	603644	734147	458862	611939	728736	454339	399339	691771	672162	642469	553705	581104	431594	660606	447657	720050	695500	454406	286951	615376	434473	509484	152978	202771	124102	123084	168186	232749	189246	337868	147905	210107	342568	126304	251212	343996	285685	279971	305184	692544	268088	420204	463040	270963	565231	112181	262591	535293	276469	351480	435694	321600	439019
sphingosine isomer 2	440898	506902	404787	303342	418513	522266	358670	383657	563621	538506	641142	437072	574809	547374	443807	412036	572652	573873	546718	401435	493981	519471	587062	431317	581955	560091	406813	360011	512821	377698	433906	188815	201602	203119	203789	266855	232785	265565	324413	328267	306500	402474	206387	260672	452022	346740	347174	314476	568603	331642	377124	500011	344424	506691	139898	300674	548424	380151	332105	378077	371476	398506
sphingosine isomer 3	1191537	864537	961519	950314	1215637	1358149	955941	886585	1631240	910337	946605	1197144	1628478	1703841	763493	736068	939099	943308	1073807	1051416	875345	966027	1020213	1254098	1483316	791607	999542	1004103	934343	1081826	719158	971573	1730555	1763200	1845815	2334571	2018239	2490111	875129	1152952	2385215	1946898	1229110	1625304	1662336	697080	1240393	900690	1258885	2248955	1616522	1444775	1831524	1147052	2808963	2878244	811500	1364494	1672570	1094016	953778	942146
sphingosine isomer 4	3642760	1351558	1333858	1698542	1367386	1863700	1528553	1491115	1416912	1309704	1403611	1471562	1495740	1379309	1785787	1287127	1326213	1198841	1458699	1502432	1412470	1336290	1484931	1408033	1398815	1554461	1646845	1399210	1325015	1545830	1309510	1179954	1125299	1302375	1444154	1237496	1531499	1389065	1277705	1225986	1174447	1234966	1063797	1253059	1209285	1266345	1190710	1123103	1141277	1306383	1238072	1208521	1266327	1246591	1237273	1181442	1263269	1211096	1284891	1200185	1264878	1187363
C14:0 SM	450307	486094	546279	408328	999793	542333	543137	389542	2708121	2148601	2566034	2525417	2290450	2227552	1343186	1269010	1989911	2266045	2516447	1892657	1869415	1595059	1341188	1361074	2318574	1703169	1326422	1805166	1728482	1327019	1425171	505915	634690	585463	486526	695244	427038	515022	458016	2842746	2011505	3045966	2107521	2595220	2111457	1191001	1446421	2167449	2597033	2592665	1569281	2046128	1750523	1257040	1676728	2373957	1778351	1414213	1753061	1652501	1421596	1313580
C16:0 SM	76203086	75112891	79529561	66028656	118342328	80545851	74359725	65027616	138829801	118859612	157111897	127995087	159959786	178705717	104359293	105688814	132213207	129965036	166940719	139230810	144990622	126505862	97309398	106781004	140866893	117208424	128461187	124421744	111736246	107603762	96700178	74130830	75730914	81554601	66961576	83320521	64649702	69179754	64789038	139592867	119954876	181185297	93109524	154432102	152180335	91417137	104784237	129741177	142984348	160966002	112243834	148558033	143236752	89792856	125948896	128903007	114513579	120743381	115609936	102638231	113883039	82314108
C18:2 SM	40225	70666	56191	24441	80577	60206	67326	51102	196328	184531	236853	104082	220279	297398	162355	228690	193067	178419	256849	248585	283061	272193	274411	175962	203261	233774	202404	183191	230165	227772	238479	50511	61351	34841	32039	58511	44821	59643	20689	191816	161086	220424	79947	195117	283165	135061	200155	141761	194466	169943	190555	221202	256120	213549	114338	145180	194221	165606	137105	211735	184220	192020
C18:1 SM	3513238	3307814	3281201	2737778	5490679	4592048	3796957	3739213	9239730	9157253	11093030	7880421	12408368	14195976	7731283	8769849	9973058	10000689	13852975	11077203	12535339	12205429	9189789	8174462	10489028	9013147	10440765	9138710	10178882	9767414	7664928	3244472	3111119	3431935	2636086	3721120	3546849	3533993	3528359	10228813	8594087	12346235	5737156	11285496	12538744	6498655	8756694	9593134	11044299	11218136	8316407	11860462	13519115	8381894	9619190	9484163	7826371	10031248	8495001	9413999	9645989	6649916
C18:0 SM	7143620	6095954	6581342	5602524	10366585	8863403	7553409	7800554	15663915	14671959	18436836	14433704	21814413	28267858	13166099	14181176	18018953	17811096	22610339	16381291	19846141	18200970	13387778	13507849	18327803	15327161	16250417	15936570	15236792	16270463	12346141	6812929	6770990	7194708	5796059	7397891	7455193	7006281	7982457	16791869	15950287	23066385	10874515	20353612	24210246	12806361	14753162	18385939	19525870	21545674	13730049	21659467	21829617	12098515	16616431	16946186	15101785	16255832	15388213	14909541	16587737	10254081
C22:0 SM	29764661	22947146	27011506	30666674	35845470	31227318	32889550	26263269	26483852	34628458	25225981	26821750	36125724	52944401	38792341	47220192	36054135	35108376	48236329	45350304	49821348	43496628	28528672	32921352	27020227	15555951	54402415	36218089	44670450	48076485	26937594	30328448	27940306	31719467	35368725	26443484	31836887	32053396	30883491	29392640	41910204	35178558	22586359	41876328	46821530	47857609	56562744	40556070	47184549	36965735	45213608	61000222	57158008	27926989	40480662	29138471	17951609	60854380	38065461	50260444	54554128	24018203
2-aminobutyrate	1205864	924104	1127465	1084051	1147949	2069873	1257888	1829183	1878319	1989757	1950945	1589971	1803868	2778065	1733750	1604602	4742943	2780935	2615686	1967174	2014857	2377693	4248388	2279226	1950559	2503510	1988356	1520257	2309516	1717825	2582013	1018436	725652	1056419	959577	927349	1741307	1320185	1809495	1886828	1672616	1593501	1194642	1665574	2553703	1526410	1619886	6080731	2709998	1391158	1974161	2108225	2711290	3897478	2096022	1627041	2588736	1953088	1476800	1907334	1755159	2208264
2-aminooctanoic acid	1269190	1466636	1365649	920527	1544018	1631111	1053826	1594506	1978480	1810499	1697453	1242941	1021681	877397	1349497	1095662	1646124	1702161	1326003	969688	996868	970672	955142	1517692	1775675	1983110	1126888	1325405	1673318	1368198	1275501	1004076	926018	1020047	647998	1062152	1075143	854799	1201458	1591813	1290656	1668493	676084	687790	652538	966023	847014	1177221	1060811	870788	613428	738480	770846	524812	1147551	1282086	1515410	904877	925350	793116	1208768	928656
acetylglycine	1888416	1804668	2017214	1244055	1021693	1007084	1214656	1515281	2321945	1928491	1951250	815939	1264424	1880731	2371372	1257356	3526456	2946859	2648813	958258	982016	738843	1609160	1929609	2967009	2353099	751093	860635	2176585	1179128	1008735	1984255	1323514	2164476	1398566	539630	1204774	1274630	1344277	2827697	1605128	2125350	875055	1646428	1483225	1709265	1148379	3116094	2687767	892660	685399	862102	1007551	1420871	1417384	2706890	2510772	986500	1005351	1944429	988739	752804
methylguanidine	1242290	1040015	1116027	3107361	1854989	1533874	1002158	1781660	118065	78980	123594	34800	123426	185184	152782	121428	109432	175796	158135	99884	154714	116202	133084	101150	77038	197140	172000	168770	85478	103136	105246	1582107	1126346	1187534	4844383	2377228	2108317	1163839	2120049	142130	70855	193947	70714	89212	170981	116820	119040	135843	148515	141844	54501	282019	112755	87774	66749	115498	150396	258819	143686	76675	92164	65191
methylguanosine	8773979	7539197	10093973	7392144	5088012	5026945	8063385	6648830	5639665	6375675	8246702	5971313	8324786	9046240	9058160	5980213	6913436	4210247	9120812	8629906	7158520	5522600	10979864	9097884	7928706	10287866	4270469	5955418	7409921	6025809	6575791	8510350	8049332	12387979	9011946	6623437	8537620	10896325	6583472	9770129	6179372	8893157	5112555	9833612	7660033	7241145	5624208	7540379	10387919	8298886	7565063	6406603	8248734	10219489	13790012	8987305	10861062	8190514	7018754	6906835	6477756	5547399
N-alpha-acetyarginine	924304	822569	1091784	2221790	1929502	1464626	1240027	1911948	566528	561332	572677	1371671	629153	769539	878766	1417258	752465	777565	928607	1259541	1245497	569391	1297160	586019	550275	666083	788170	997004	497382	1059163	872825	1240780	1148088	2635374	5717526	3655553	3903626	3987230	2197919	1295902	977742	513251	3071164	1135155	835895	830432	1652674	889750	1004053	2418583	2902202	1191926	1222598	1594842	1027404	1334702	823835	1150441	1207043	624039	1183456	1025202
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Study_Compound_ID	MZ	RT	HMDB_ID
valine-d8	TF134	126.1357	7.55	Internal Standard
phenylalanine-d8	TF110	174.1354	6.86	Internal Standard
cytidine	TF66	244.091	6.01	HMDB00089
hypoxanthine	TF81	137.045	4.91	HMDB00157
1-methyladenosine	TF1	282.1175	7.79	HMDB03331
xanthine	TF136	153.0398	3.81	HMDB00292
glycine	TF73	76.0389	8.09	HMDB00123
alanine	TF17	90.0544	7.96	HMDB00161
serine	TF117	106.0492	7.84	HMDB00187
threonine	TF126	120.0648	7.77	HMDB00167
methionine	TF89	150.0574	7.18	HMDB00696
aspartate	TF24	134.0439	8.06	HMDB00191
glutamate	TF71	148.0595	7.77	HMDB00148
asparagine	TF23	133.0599	8.08	HMDB00168
glutamine	TF72	147.0755	8.2	HMDB00641
histidine	TF76	156.0759	9.37	HMDB00177
arginine	TF22	175.1179	9.3	HMDB00517
lysine	TF88	147.1119	9.54	HMDB00182
valine	TF133	118.0855	7.54	HMDB00883
leucine	TF87	132.1011	7.1	HMDB00687
isoleucine	TF84	132.1011	7.22	HMDB00172
phenylalanine	TF109	166.0853	6.85	HMDB00159
tyrosine	TF131	182.0801	6.97	HMDB00158
tryptophan	TF130	205.0958	6.65	HMDB00929
proline	TF113	116.0699	8.23	HMDB00162
hydroxyproline	TF80	132.0647	8.04	HMDB00725
ornithine	TF107	133.0964	9.43	HMDB00214
citrulline	TF63	176.102	8.52	HMDB00904
taurine	TF124	126.0212	6.29	HMDB00251
dimethylglycine	TF69	104.07	8.67	HMDB00092
ADMA	TF15	203.149	9.85	HMDB01539
SDMA	TF116	203.149	9.75	HMDB03334
allantoin	TF18	159.0503	3.62	HMDB00462
kynurenic acid	TF85	190.0488	5.39	HMDB00715
1-methylhistamine	TF3	126.1018	9.65	HMDB00898
carnosine	TF61	227.1124	9.93	HMDB00033
histamine	TF75	112.0862	9.28	HMDB00870
N-carbamoyl-beta-alanine	TF105	133.0599	4.15	HMDB00026
thiamine	TF125	265.1097	9.69	HMDB00235
niacinamide	TF106	123.0545	3.73	HMDB01406
betaine	TF25	118.0855	9.09	HMDB00043
choline	TF62	104.1063	8.33	HMDB00097
phosphocholine	TF111	184.0723	11.25	HMDB01565
alpha-glycerophosphocholine	TF19	258.1082	10.61	HMDB00086
spermidine	TF118	146.1643	12.49	HMDB01257
putrescine	TF115	89.1068	9.47	HMDB01414
creatine	TF64	132.076	8.45	HMDB00064
creatinine	TF65	114.0655	6.58	HMDB00562
trimethylamine-N-oxide	TF129	76.0752	8.16	HMDB00925
cytosine	TF67	112.0499	6.01	HMDB00630
thymidine	TF127	243.0958	2.84	HMDB00273
2-deoxycytidine	TF8	228.0963	6.13	HMDB00014
1-methylnicotinamide	TF5	137.0701	8.29	HMDB00699
methionine sulfoxide	TF90	166.0523	8.78	HMDB02005
anserine	TF21	241.1278	10.63	HMDB00194
carnitine	TF60	162.1114	8.9	HMDB00062
C2 carnitine	TF48	204.1217	8.73	HMDB00201
C3-DC-CH3 carnitine	TF53	262.1265	8.64	HMDB13133
C4 carnitine	TF54	232.1526	8.05	HMDB02013
C4-OH carnitine	TF55	248.1492	8.83	HMDB13127
C5 carnitine	TF56	246.1682	7.82	HMDB00688
C5:1 carnitine	TF57	244.1525	7.92	HMDB02366
C5-DC carnitine	TF58	276.142	8.4	HMDB13130
C6 carnitine	TF59	260.1837	7.61	HMDB00705
C10 carnitine	TF27	316.2457	7.19	HMDB00651
C12 carnitine	TF28	344.2767	7.02	HMDB02250
C14 carnitine	TF29	372.308	6.88	HMDB05066
C14:1 carnitine	TF32	370.2923	6.87	HMDB02014
C16 carnitine	TF33	400.3391	6.77	HMDB00222
C16-OH carnitine	TF37	416.334	7.19	HMDB13337
C18 carnitine	TF38	428.3707	6.66	HMDB00848
C18:1 carnitine	TF41	426.3547	6.68	HMDB05065
C18:1-OH carnitine	TF45	442.3496	7.11	HMDB13339
1-methylguanine	TF2	166.0713	5.19	HMDB03282
1-methylhistidine	TF4	170.0914	10.04	HMDB00001
homoserine	TF79	120.0648	7.77	HMDB00719
3-dehydroxycarnitine	TF9	146.1167	8.82	HMDB06831
4-acetamidobutanoate	TF10	146.0803	3.28	HMDB03681
5-methylcytidine	TF11	258.1066	6.15	HMDB00982
6,8-dihydroxypurine	TF12	153.0398	4.4	HMDB01182
7-Methylguanine	TF13	166.0714	5.85	HMDB00897
agmatine	TF16	131.1284	9.22	HMDB01432
alpha-Lactose	TF20	343.1207	6.2	HMDB00186
biopterin	TF26	238.0918	5.26	HMDB00468
deoxyguanosine	TF68	268.102	5.09	HMDB00085
DMGV	TF70	202.1175	8	n/a
guanidoacetic acid	TF74	118.0604	8	HMDB00128
homoarginine	TF77	189.1335	9.33	HMDB00670*
homocitrulline	TF78	190.1175	8.49	HMDB00679
imidazole propionate	TF82	141.065	7.54	HMDB02271
imidazoleacetic acid	TF83	127.0494	8.19	HMDB02024
L-a-glutamyl-L-Lysine	TF86	276.1533	9.9	HMDB04207
methylimidazole acetic acid	TF93	141.065	8.94	HMDB02820
metronidazole	TF94	172.0706	2.63	HMDB15052
myristoleic acid	TF95	227.1991	1.64	HMDB02000
N1-acetylspermidine	TF96	188.1746	9.88	HMDB01276
N1-Methyl-2-pyridone-5-carboxamide	TF97	153.0649	4.32	HMDB04193
N6,N6,N6-Trimethyl-L-lysine	TF98	189.1586	11.34	HMDB01325
N6-acetyl-L-lysine	TF99	189.1223	8.5	HMDB00206
N-acetylglutamine	TF100	189.0859	7.15	HMDB06029
N-acetylputrescine	TF101	131.1171	8	HMDB02064
N-acetyltryptophan	TF102	247.1059	2.84	HMDB13713
N-acetyphenylalanine	TF103	208.0956	3.13	HMDB00512
phenylacetylglycine	TF108	194.0801	2.73	HMDB00821
phytosphingosine	TF112	318.2976	6.02	HMDB04610
pseudouridine	TF114	245.075	4.26	HMDB00767
sphinganine	TF119	302.3029	5.91	HMDB00269
trigonelline	TF128	138.0541	8.99	HMDB00875
urocanic acid	TF132	139.0494	4.54	HMDB00301
C14:0 LPC	TF30	468.3055	7.98	HMDB10379
C16:0 LPC	TF34	496.3368	7.85	HMDB10382
C18:2 LPC	TF46	520.3366	7.83	HMDB10386*
C18:1 LPC	TF42	522.3524	7.78	HMDB02815*
C18:0 LPC	TF39	524.368	7.74	HMDB10384
C20:4 LPC	TF49	544.3365	7.76	HMDB10395
C22:6 LPC	TF52	568.3354	7.7	HMDB10404
C16:0 LPE	TF35	454.2896	6.47	HMDB11503
C18:1 LPE	TF43	480.3055	6.42	HMDB11506*
C20:4 LPE	TF50	502.2896	6.4	HMDB11517
sphingosine isomer 1	TF120	300.2872	1.93	HMDB00252
sphingosine isomer 2	TF121	300.2873	2.32	HMDB00252
sphingosine isomer 3	TF122	300.2873	5.88	HMDB00252
sphingosine isomer 4	TF123	300.2873	6.13	HMDB00252
C14:0 SM	TF31	675.5371	7.35	HMDB12097
C16:0 SM	TF36	703.5682	7.31	HMDB10169
C18:2 SM	TF47	749.5491	7.23	n/a
C18:1 SM	TF44	729.5841	7.24	HMDB12101*
C18:0 SM	TF40	731.5997	7.25	HMDB01348
C22:0 SM	TF51	787.661	7.21	HMDB12103
2-aminobutyrate	TF6	104.07	7.77	HMDB00650
2-aminooctanoic acid	TF7	160.1322	6.57	HMDB00991
acetylglycine	TF14	118.0491	4.64	HMDB00532
methylguanidine	TF91	74.0708	6.89	HMDB01522
methylguanosine	TF92	298.1122	5.19	HMDB01563
N-alpha-acetyarginine	TF104	217.1281	8.27	HMDB04620
METABOLITES_END
#END