#METABOLOMICS WORKBENCH araskind_20180625_104429 DATATRACK_ID:1430 STUDY_ID:ST000992 ANALYSIS_ID:AN001618 PROJECT_ID:PR000673
VERSION             	1
CREATED_ON             	June 28, 2018, 12:59 pm
#PROJECT
PR:PROJECT_TITLE                 	Costa Rica Study
PR:PROJECT_TYPE                  	MS analysis
PR:PROJECT_SUMMARY               	Large-scale case-control study of myocardial infarction
PR:INSTITUTE                     	University of Alabama at Birmingham
PR:DEPARTMENT                    	Epidemiology
PR:LABORATORY                    	Aslibekyan, Stella Lab
PR:LAST_NAME                     	Aslibekyan
PR:FIRST_NAME                    	Stella
PR:ADDRESS                       	Birmingham, AL
PR:EMAIL                         	stella7@gmail.com
PR:PHONE                         	205-975-9108
#STUDY
ST:STUDY_TITLE                   	Metabolomic Markers of Dietary Patterns in the Costa Rica Study
ST:STUDY_TYPE                    	MS analysis
ST:STUDY_SUMMARY                 	The study will examine associations between dietary patterns and the metabolome
ST:STUDY_SUMMARY                 	on a random subset (n=80) of control subjects in a population-based case-control
ST:STUDY_SUMMARY                 	study of myocardial infarction in Costa Rican adults. Each sample will undergo
ST:STUDY_SUMMARY                 	complementary LC-MS-based approaches, specifically untargeted metabolite
ST:STUDY_SUMMARY                 	profiling and targeted lipidomic profiling. Subsequently we will test for
ST:STUDY_SUMMARY                 	associations between 1) previously derived dietary patterns and plasma molecular
ST:STUDY_SUMMARY                 	features and 2) the top plasma correlates of dietary patterns and metabolic
ST:STUDY_SUMMARY                 	syndrome.
ST:INSTITUTE                     	University of Michigan
ST:DEPARTMENT                    	Biomedical Research Core Facilities
ST:LABORATORY                    	Metabolomics core
ST:LAST_NAME                     	Kachman
ST:FIRST_NAME                    	Maureen
ST:ADDRESS                       	6300 Brehm Tower, 1000 Wall Street, Ann Arbor, MI 48105-5714
ST:EMAIL                         	mkachman@med.umich.edu
ST:PHONE                         	(734) 232-8175
ST:NUM_GROUPS                    	5
ST:TOTAL_SUBJECTS                	79
#SUBJECT
SU:SUBJECT_TYPE                  	HUMAN
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	SU0012556	S00018999	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012557	S00019000	Gender:Female | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012558	S00019001	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012559	S00019002	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012560	S00019003	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012561	S00019004	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012562	S00019005	Gender:Male | Metabolic syndrome:No | Smoker:Yes	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012563	S00019006	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012564	S00019007	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=Yes; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012565	S00019008	Gender:Male | Metabolic syndrome:No | Smoker:Yes	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012566	S00019009	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012567	S00019010	Gender:Female | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=Yes; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012568	S00019011	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012569	S00019012	Gender:Male | Metabolic syndrome:No | Smoker:Yes	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012570	S00019013	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012571	S00019014	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012572	S00019015	Gender:Male | Metabolic syndrome:No | Smoker:Yes	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012573	S00019016	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012574	S00019017	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012575	S00019018	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012576	S00019019	Gender:Female | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=Yes
SUBJECT_SAMPLE_FACTORS           	SU0012577	S00019020	Gender:Male | Metabolic syndrome:No | Smoker:Yes	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012579	S00019022	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=Yes; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012580	S00019023	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012581	S00019024	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012582	S00019025	Gender:Female | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012583	S00019026	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=NA; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012584	S00019027	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=Yes; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012585	S00019028	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=Yes
SUBJECT_SAMPLE_FACTORS           	SU0012586	S00019029	Gender:Male | Metabolic syndrome:No | Smoker:Yes	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012587	S00019030	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012588	S00019031	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012589	S00019032	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012590	S00019033	Gender:Male | Metabolic syndrome:Yes | Smoker:No	Meets HDL cutoffs for MetSyn=Yes; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=Yes; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=Yes
SUBJECT_SAMPLE_FACTORS           	SU0012591	S00019034	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012592	S00019035	Gender:Male | Metabolic syndrome:Yes | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=Yes; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012593	S00019036	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012594	S00019037	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012595	S00019038	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=Yes
SUBJECT_SAMPLE_FACTORS           	SU0012596	S00019039	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012597	S00019040	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=Yes; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012598	S00019041	Gender:Female | Metabolic syndrome:Yes | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=Yes
SUBJECT_SAMPLE_FACTORS           	SU0012599	S00019042	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012600	S00019043	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012601	S00019044	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012602	S00019045	Gender:Male | Metabolic syndrome:No | Smoker:Yes	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012603	S00019046	Gender:Female | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012604	S00019047	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012605	S00019048	Gender:Female | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=Yes; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012606	S00019049	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012607	S00019050	Gender:Male | Metabolic syndrome:No | Smoker:Yes	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012608	S00019051	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012609	S00019052	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012610	S00019053	Gender:Female | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=Yes; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012611	S00019054	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012612	S00019055	Gender:Female | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012613	S00019056	Gender:Female | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012614	S00019057	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012615	S00019058	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012616	S00019059	Gender:Female | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012617	S00019060	Gender:Male | Metabolic syndrome:Yes | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=Yes
SUBJECT_SAMPLE_FACTORS           	SU0012618	S00019061	Gender:Female | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=Yes; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012619	S00019062	Gender:Male | Metabolic syndrome:Yes | Smoker:Yes	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=Yes; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=Yes
SUBJECT_SAMPLE_FACTORS           	SU0012620	S00019063	Gender:Female | Metabolic syndrome:Yes | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=Yes; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=Yes
SUBJECT_SAMPLE_FACTORS           	SU0012621	S00019064	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012622	S00019065	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012623	S00019066	Gender:Female | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=Yes
SUBJECT_SAMPLE_FACTORS           	SU0012624	S00019067	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=Yes; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012625	S00019068	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012626	S00019069	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012627	S00019070	Gender:Female | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=Yes
SUBJECT_SAMPLE_FACTORS           	SU0012628	S00019071	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012629	S00019072	Gender:Male | Metabolic syndrome:No | Smoker:Yes	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012630	S00019073	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012631	S00019074	Gender:Female | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=Yes
SUBJECT_SAMPLE_FACTORS           	SU0012632	S00019075	Gender:Male | Metabolic syndrome:No | Smoker:Yes	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012633	S00019076	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012634	S00019077	Gender:Male | Metabolic syndrome:No | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No
SUBJECT_SAMPLE_FACTORS           	SU0012635	S00019078	Gender:Female | Metabolic syndrome:Yes | Smoker:No	Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=Yes; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=Yes
#COLLECTION
CO:COLLECTION_SUMMARY            	-
CO:SAMPLE_TYPE                   	Blood (plasma)
#TREATMENT
TR:TREATMENT_SUMMARY             	-
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	-
SP:SAMPLEPREP_PROTOCOL_FILENAME  	Untargeted_metabolomics_analysis.doc
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Agilent 6530
CH:COLUMN_NAME                   	Waters Acquity HSS T3 (50 x 2.1mm, 1.8um)
CH:METHODS_FILENAME              	RP_Neg_Untargeted_440_modified.zip
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:ANALYSIS_PROTOCOL_FILE        	Untargeted_metabolomics_analysis.doc
AN:ACQUISITION_PARAMETERS_FILE   	RP_Neg_Untargeted_440_modified.zip
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Agilent 6530 QTOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_RESULTS_FILE               	ST000992_AN001618_Results.txt	UNITS:counts
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	counts
MS_METABOLITE_DATA_START
Samples	S00018999	S00019000	S00019001	S00019002	S00019003	S00019004	S00019005	S00019006	S00019007	S00019008	S00019009	S00019010	S00019011	S00019012	S00019013	S00019014	S00019015	S00019016	S00019017	S00019018	S00019019	S00019020	S00019022	S00019023	S00019024	S00019025	S00019026	S00019027	S00019028	S00019029	S00019030	S00019031	S00019032	S00019033	S00019034	S00019035	S00019036	S00019037	S00019038	S00019039	S00019040	S00019041	S00019042	S00019043	S00019044	S00019045	S00019046	S00019047	S00019048	S00019049	S00019050	S00019051	S00019052	S00019053	S00019054	S00019055	S00019056	S00019057	S00019058	S00019059	S00019060	S00019061	S00019062	S00019063	S00019064	S00019065	S00019066	S00019067	S00019068	S00019069	S00019070	S00019071	S00019072	S00019073	S00019074	S00019075	S00019076	S00019077	S00019078
Factors	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Female | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:Yes	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:Yes	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Female | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:Yes	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:Yes	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Female | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:Yes	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Female | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:Yes	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:Yes | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:Yes | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Female | Metabolic syndrome:Yes | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:Yes	Gender:Female | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Female | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:Yes	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Female | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Female | Metabolic syndrome:No | Smoker:No	Gender:Female | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Female | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:Yes | Smoker:No	Gender:Female | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:Yes | Smoker:Yes	Gender:Female | Metabolic syndrome:Yes | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Female | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Female | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:Yes	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Female | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:Yes	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Male | Metabolic syndrome:No | Smoker:No	Gender:Female | Metabolic syndrome:Yes | Smoker:No
(S)-3-METHYL-2-OXOPENTANOATE (M-H)-	1322468	668214	1740281	1151315	1322796	24101	1136973	1142193	1587926	1090511	1561086	1153511	191765	1118028	1100698	1196837	1562936	76284	146137	1249353	871673	812582	1640941	841767	1347002	882149	961287	1043858	1029415	1511371	949850	1435132	1410695	1490163	1599035	1792722	1582323	1525095	967313	1583904	1264968	1378878	1690223	1324658	1596036	1386811	1076614	1024937	1192646	1665627	617141	1286388	1742060	1106034	1534975	1238331	989691	1993964	100459	1778918	1618916	499769	968508	1192212	1553829	1743581	10617	1660375	1730128	1163811	1088624	1762197	1565804	150051	1080746	1428234	1430611	851826	1200258
1,3,7-TRIMETHYLURIC ACID (M-H)-	21001	81124	26083		10140		13298	13866	25072	19071	81937	15631	29161	44545	29276	18255	31496	11037		50927			53172	8899	45456	21215	20969	10704		7484	24877	16798	29975	42365		35764	14018	8755	49950	6514	15481	45370	19000	27524	75449	7603		6252	8765	10609	13117	13107	18350	30451	14407	28372	21611	24552		6832	19769	17446	63169	28812	50732	10918		22791	7635	2085	29698	17817		53357	28967	13257	20405	23632	44971
16:0 LYSO PC (M+Cl)-	11581	15265	10270	35854	22087	27795	11175	9645	10827	13577	10612	8864	25938	12326	15669	10457	10921	18416	19428	11862	9640	31230	32263	7253	14668	10426	9902	20267	6911	35586	15115	46779	8687	10477	10506	9717	9626	10132	12134	9493	7397	8098	7722	27233	4237	6246	7251	4327	4348	12195	9287	9493	15888	5320	8106	7353	6149	5672	20556	7631	7084	8476	21657	7189	10847	17810	16259	6840	2482	9474	4017	2970	12215	13398	13189	4512	27628	2993	5800
16:0 LYSO PC (M+HCOO)-	265292	350980	239730	937478	529312	633445	216988	227737	242335	325361	211711	191245	666550	258861	354267	216181	238099	449718	454606	230555	202048	716596	728876	163606	281072	205370	162702	381665	111609	768684	249194	185627	136473	162973	203545	193764	182811	218099	261837	216054	161288	210040	200092	168702	126957	160907	203706	119893	111589	246659	168359	236735	327630	121827	219052	182457	189381	161837	554963	196243	176366	204220	106025	148557	42284	66806	357538	27358	43722	31640	67141	46013	40847	222857	44657	81080	609398	65248	100579
1-METHYLXANTHINE (M-H)-	69161	381741	278791	14061	169817	18985	119159	63039	49485	148298	194210	65226	27174	379412	434612	164660	34221	102565	111507	224395		5306	319816	56965	150419	120475	173062	86546	2616	135608	98049	36173	157257	103125	54119	91865	37528	67505	56092	47493	94157	244329	75827	57034	333017	1967	1795	90642	22594	79976	239730	55209	60561	42144	31810	104130	46941	141647	132816	16260	130227	111452	98366	31766	231811	56441	21749	38390	58954	9833	92285	51210	5377	119673	59342	116658	108623	63551	115676
2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)-	431314	795808	901978	672373	348452	307748	756291	598013	405330	617427	508652	265091	397261	391986		6246	863880	601268	605080	475313		311200	664100		380071	443215	478372	445296	381150	599559	343296	466218	867707	749750	650563	590322	790868	492652		578121		522660	705220	509358	450781	934097	335777		419183	357320	206213	7056	381658	483377	792958	734847	431969	527833	520192	422295	929367		201567	300743	586593	628927	667927	421511	8474	636865	570565	555326	674403	597071	305580	1063315	502417	268662	420682
3-(4-HYDROXYPHENYL)LACTATE (M-H)-	80623	140209	149691	96980	56708	73876	86959	86631	86537	81990	152558	51511	72085	161024	106031	111025	119657	78424	135882	145827	70300	77300	99336	58931	90821	102524	135498	59292	62608	114902	99822	109384	112820	213296	86298	136113	133298	106822	134176	113580	82095	129436	139346	101869	92751	82493	70571	59668	62486	98200	52860	102608	105625	109732	135505	158886	71530	155534	101153	91049	147385	39334	43227	50721	164595	169601	59033	95829	86535	124367	100203	127997	102899	126717	92596	81242	125397	46428	65088
3-METHYLXANTHINE (M-H)-	-30106	-473693	-274418	-9972	-176494	-24730	-15517	-34728	40061	463719	406165	35316	25545	739118	861869	23572	74860	237419	35994	580104		13804	706543	29967	4590	23811	188241	15390	2107	101948	5442	6835	7867	8904	31772	3480	21977	6131	7746	3677	56293	10286	3258	970	209504	1307	1752	6390	11113	1695	151184	33118	37139	42527	5297	157974	76329	43217	36057	23820	342711	46479	48939	26684	189374	35225	66670	12045	35619	21196	305024	56733	10430	48731	42940	326594	17440	21496	6085
4-ACETAMINOPHEN SULFATE (M-H)-				105321						12294		317316															86667									2646652																												421675			6394624										5119865		1221542
4-NITROPHENOL (M-H)-	14116	12976	10470	9158	12737		12497	12636	13380	15343	13815	11720	15215		13440			13346	14869		12611	10269		10111	13271	13615	13127	12463		15363	10221	16277	15672	16241		15439	13895	14908	29007	12999	14804	15931	15863	17443	13479	13041	12228	10980	9736	11481		14629	13562	13103			9306	19006	20432	12528	13188	10669	9655	15672	13763	12156	15215	11999	10866	10617	10958	13767	11878	16451	14499	12401	13483	12545	13763
4-PYRIDOXATE (M-H)-	29761	23117	25232	23153	24771	155136	32447	24561	33484	70875	54545	41815	22735		31810	53383	24834	23716	14373	66139	30615	17510	36062	22702	55666	30650	28776	120507	13477	42982	9535	16479	20207	28952	104655	33240	21713	19994	22092	47044	24823	41646	24879	29654	44122	19754	64087	23773	35422	29145	77307	26719	29903	46372	39817		12964	40260	58369	46758	46117	14330	22700	23274	41052	32004	25041	62805	32804	34951	45338	24181	14160	25013	481673	11410	27572	18452	17915
ADIPIC ACID (M-H)-	19243	32152	22363	16558	16995	26145	24917	26814	22812	19397	23417	22591	33251	24859	9984	23629	37875	20729	34817	22636	16355	11728	17840	17894	19411	15494	26664	17822	7739	11404	15425	16747	12535	23619	13051	19238	15571	24173	51236	19647	14770	13240	19443	12477	13344	13249	14030	11700	16675	14331	22530		20685	17905	26827	28731	11736	19521	15544	28592	24658		9091	6774	16621	24657	56575	23001		20185	23005	23525	24825	26924	25562	18721	31804	16678	17445
BENZOATE (M-H)-	3912	4315		4005	5642	19396	3844	3302	4308	4208	4060	6781	9869	3864	7188	4612	4643	10112	13241	4487	2555	3229	6189	3472	4048	3005	5518	3165	4204	3820	3507	5423	5600	7989	6265		5315	3571	9247	3668	6148	6591	5323	5241	4486	6436	5294	4316	4046	6699	3745	5805	5203	3463	4895	6696	2928	6708	16189	6050	5955	1723	3902	6744	16889	6519	17125	14043	7043	8728	9560	10187	9724	10585	10094	5448	9403	6792	7389
BILIVERDIN (M-H)-	4351	4724	4898	3181	5214	7452	1646	2070		3021	3710	3815	4212	4025	2175	3037	3120	4590	3123	2079	2544	8554	10945	3258		10461	5707	3007	4331	2323		6653	3768	7494	11231	4165	4580	3086		8424	8414	7050	5477	3433	3654	3625	5522	4456	1860	5739		6366	4210	6669	5138	4916	2086	5034	8874	5592	2635	2930	6176	4402	8962	5682	5988	1344	3476	3300	2856	6903	4427	2006	3581	1917	11564	4640	3095
CHOLATE (M+Cl)-			1229			1496	6854	6041			1330	1647			1993	9260		10515	26940	2249	6435				912		909			1911		1495	7305		8443	3201		9993	8582	2756					9291		7347		2375				47967					15099			32469			4075		15266	8153			17496				1729		20032	55993		
CIS-7,10,13,16-DOCOSATETRAENOIC ACID (M-H)-	19842	50544	40939	14799	18718	25186	31630	21279	16456	17944	27628	26925	27306	19644	20946	22923	13062	15169	32815	15978	22411	27840	48177	17566	31539	32636	44461	31355	17533	40762	9948	25158	18896	24347	14685	22123	19608	12197	59140	35682	19214	25024	29789	18283	25180	25448	34892	29224	33313	38033	13392	34091	13460	20863	23830	43695	25267	26727	34262	28374	13606	27181	19246	73409	70624	28854	16564	24794	14161	17504	39762	21696	7691	16197	30877	14468	21906	25987	11545
CIS-ACONITATE (M-H)-	346877	427829	393662	455699	385612	375358	490020	350686	540839		564289	396570	530378	524078	497198	437867	361587	406263		511164	464959	429573	677371	375380		432909	431210	382539	397178		289790	400190	388080	350206	380888	435823		383365	483037	361083	313188	406978	401305	323878	295322	331912	338706	321316	425481	457562	329849	415133	439016	405768		467481	404252	319259	427136	364786	537657	334099		386822	466485	393884	368798		5325		391034	443071	341320	490796	449886	333069	480226	287757	
CITRULLINE (M-H)-	28906	35027	25510	18614	18789	24508	25026	22755	22221	24409	34549	19812	16847	45307	27744	36277	25804	26580	23872	26365	45613	18781	28245	18627	20496	26027	37274	18729	18901	42746	26665	24692	33187	36704	39791	26383	25436	26544	21872	22523	41581	32995	27956	16611	24960	21771	34246	27414	22502	23161	23381	26242	39282	46334	45221	37616	21949	31927		26339	46173	18549	22857	17751	36062	30048		27305	32978	29418	51537	26469	24135	29421	24143	23870	41091	16144	35393
CORTISOL (M+Cl)-	21515	47486	18570	10858	12885	34800	24418	32084	15378	44186	47203	33259	35196	40585	23630	36848	34857	37782	58960	38316	29791	9484	22795	21132	24708	37979	31983	25174	22957	52453	21250	51596	30201	36384	46818	66031	39632	38887	39277	30119	26229	36344	49606	40810	39744	27391	30121	22218	27445	17461	8502	31121	84687	29499	52429	84212	25348	55335	54152		37668	26214	16296	32519	61757	38894	25802	53344	47476	41969	43432	45258	44159	15405	17470	45904		18281	40033
CORTISOL (M+HCOO)-	90127	195597	86422	50231	53183	147725	100812	127447	63053	163539	166647	119603	132079	146374	85637	117971	130519	137169	205363	139082	113891	36847	81118	86436	93742	145610	121331	94250	97164	187991	81705	184514	106740	127478	163188	235350	144627	142654	127996	107375	100521	131520	178400	147908	143524	97699	108226	79890	100342	69702	33495	120966	309492	105251	170021	291878	88379	181566	179240	4811	126500	87489	56719	112120	201557	132955	91563	174558	163172	138549	147241	149356	150329	56771	64987	176753	20390	77164	165369
CORTISONE (M+Cl)-	11046	13739	12074	8351	8430	15342	15821	13422	11297	19620	14775	11619	13354	12651	8115	9381	12707	13937	13765	12096	11715	5744	8600	9091	8241	13687	13776	9895	6165	15024	9282	8342	11055	12675	15001	12230	17494	14486	21174	15888	15164	16466	15608	14470	17973	14654	11043	10056	9771	14173	4699	12331	19291	8409	16001	21192	7738	15945	21230		15185	6034	7820	9436	11703	14701	8736	8893	13895	10356	9512	12402	15747	7928	10280	16940		10522	14548
CORTISONE (M+HCOO)-	20015	25367	23898	16809	17789	27237	30991	26268	22895	38629	29859	22626	23690	28062	17974	21493	27966	28493	26921	27240	26107	11931	19061	19991	20582	30903	29648	23440	13973	34656	20590	20015	24791	27599	32643	27588	37501	29692	34139	29674	27211	26653	24155	23308	25764	24204	17298	16991	17190	27194	8716	23748	37098	17416	28625	40179	19038	33373	39970	1490	30623	14698	17017	23304	22879	30597	19047	18378	29535	21838	19805	25549	31457	18490	21895	35447	2571	21771	30096
DEHYDROASCORBATE (M-H)-	171126		194752	183615	184162	158565	248953	166695	253922	209210	314191					229741	180260		230162		274505	203589	427055	225532	229665	267998	295650	234521		222181	194617		243346	242807	255333	299765	259047	254899	325391		214133	283159	290204	215952	183828	250463	267811	216451	293452			383907	449382	293246	371788	421272	266290	282262	320467		508035	270698	278508	326614	463368	435519	349802	318406	399467	449815	416351	464949		439699	490003	340972	521382		468565
DEOXYCHOLIC ACID (M+Cl)-	2777		1666		1321		3720	2494	3090			2022	4157		3163	15413		8669	10425	4126	5523		1535			3320	1355	1124	1182	1616	2595		3175	1607	967	6016	2164	7007	3641	3474	3154	1656	4650		14058		5639		2480		2164	4543	21344	1938		4952		4624		4791	6224		1182	2852	1372	3176			2928	1543	11510		1879	2201	1861	3997	36192		
EPIBRASSINOLIDE [ISTD] (M+HCOO)-	5161202	4886114	4074606	3377571	3843024	4825854	4709645	5004470	4781465	5642294	5485180	4797405	5156216	5475433	5339337	5367262	5425282	4287644	5268553	5705080	5392339	4230852	5307512	4496601	5228967	5132073	5394490	4138067	2320251	5255762	4315493	5162536	5476666	5423057	5617954	5589618	5910355	6332532	6201789	5571978	6858037	5273810	5394195	5583787	5822198	5948485	5564273	4498865	4188779	6377239	3881610	5527605	5576668	5760359	5481546	5809249	3962780	6052809	6048302	4945870	5018298	4397129	3840992	4882459	5052262	4891559	4081784	4975017	5009833	4943585	5551275	5412789	5018794	4926676	5438575	5040547	4859737	4882890	5273535
GIBBERELLIC ACID [ISTD] (2M-H)-	257337	228292	161085	130812	139560	237562	245227	254332	234157	291833	265367	222857	267965	263442	288280	274897	247342	202653	242743	305781	293047	159743	292309	185639	266843	253796	295671	206384	64068	273928	202017	326397	317735	296410	344109	332603	304471	375648	320831	254137	296319	331397	234176	238267	230337	245842	230092	148428	136787	296210	144320	267769	296687	250316	256950	291823	152681	309450	364576	240236	296234	198893	175910	287402	310004	287208	258035	292877	300332	277773	326977	356837	311399	350106	343515	343396	313609	306028	340745
GIBBERELLIC ACID [ISTD] (M-H)-	1933207	1830777	1567610	1430028	1475417	1825948	1865597	1903270	1815648	2006336	1944827	1816325	1946077	1938132	2012769	1982604	1908915	1718652	1904501	2103009	2051223	1595945	2006023	1667713	1942178	1891179	2047445	1742260	1025049	1937488	1665057	2054478	2009156	1967913	2098417	2124337	2058443	2308476	2194570	2023891	2183797	2327437	1990781	2025149	1991293	2038582	1962196	1611700	1533191	2081594	1530137	2005751	2105121	1967160	1992966	2094080	1508884	2071828	2165287	1809256	2014396	1663014	1578580	1995573	2053317	1965790	1758579	1969936	1955934	1881294	2075239	2148733	2037271	2072360	2112907	2115993	2040099	2052612	2121501
GLUTARATE (M-H)-	9351	5324				59092		10678		5589			27499	7395		9300		31250	34756	8659	10293	7156		3819		13692							6348	8435		12593		8275			36484		16828			13834	24568	9089	10990						8636	8611	14379	7851	53295	10203					10572	7167	56853					11285		19513	4820	12391	10434		
GLYCOCHOLATE (M-H)-	43628	169626	4871	4384	2065	12446	11405	14578	38466	31327	7310	7631	67686	195915	39565	40544	15576	17490	92331	80992	6410	4359	7217		10633		4799	4233	6512	13967		55709	16737	10464	896204	19187	14061	8890	84109	17495		56621	12297	73465	15912	70416	39482		18417				293719	11020	14809	80959		303113		48268	20225	4932	12612	15613		58563	5235	79555	29080	10660	7530	59029	156339	7907		80665	17883		7799
GLYCOLITHOCHOLATE (M-H)-		6953	1162		2160		1777	1570	5562			1221	1811	1288	1668	2882		1449		3389	4312		4739		2422	2533	1671	1435		1498	2266		5798	3507		1513		3801	5466			5022		8577		3093	3015	3660		2605	2521	3933	4849	6596		2653	2824	2993		24489	4069		6829	9675		3887		2074	8120		17172	1527		3109	3671		3147		7969
GULONO-1,4-LACTONE (M-H)-	41136	46765	41630	27213	17216	53976	22078	50132	30317	30906	53579	1024	24557	55986	11718	33292	20946	1054	61230	20960	15670	13320	28131	1007	32555	38732	27207	27839	14297	46189	28883	26967	43440	33723	30025	37665	26803	32104	29283	28655	34561	40743	27332	28288	32183	32306	28589	27635	20566	16117	4893	12689	33965	49790	40720	38386	22016	29879	14026	34491	48740	15377	20011	21236	54732	22334	31702	58400	38016	28458	65441	60369	29965	40366	38110	9022	56570	39850	60049
HIPPURATE (M-H)-	379730	1887540	526679	165020	77629	318513	298150	764034	669042	539536	655332	69177	46855	2853203	404699	2135984	586340	791116	582420	594347	745687	100006	1470141	886719	781484	647130	1040066	93425	191755	404766	411877	268493	862539	1843111	238771	470325	748627	553887	540789	454335	748631	784042	281091	736841	561615	474766	139416	371123	406050	387168	122982	289773	954554	2491948	611760	521335	368153	715249	334551	294532	835377	542203	867485	540237	497952	804304	811852	1184019	525765	937932		363984	158842	307028	271825	65282	1167839	142482	328707
HYODEOXYCHOLATE (M-H)-	1075597	426345	417359	446404	100323	422475	1067082	710174	736223	1189011	724888	784283	385286	1122572	588623	764126	605380	1123425	309090	795300	755223	510093	523705	764726	714510	461640	463086	771683	279111	207001	890017	698439	785358	776753	793109	789599	787587	604921	454394	1050726	244424	420711	197484	787108	526333	215903	227725	537518	511521	1240593	1974151	3150414	1785962	621930	539043	913754	689373	667016	197366	536190	190658	906515	958442	640703	415163	588497	196197	443737	678762	680284	569235	767074	544610	244463	1206212	222959	419596	1189966	256695
INOSINE (M-H)-	58507		52392		3139	5532	3890	4089		9680	13378	14988	11445		18376		6677		80034	63328			33377				11119	3007			1354			15088		69958	22727		5762	28033	2525	15989	28760	61739	12120	20112	3350	145296	34683					26698		186570		46734			8251	11844	5482		68754	21926			291821	9852	414574	13536	93774					24434	92350
INOSINE 5'-DIPHOSPHATE (M-H)-	62739	55023	52076	51152	58037	60216	52120	55252	56045	67281	55238		62144	63545	43014	58099		50923	65307	57691	59799	51681	51226	49407	40619	25841	48432	66132	44953		51283		36133	41005	52434	35969		57378		57407	55239	56699	30376	35478	49610	45943	44790	49402	52269	66598	72426	58940			43669	53075	49174	8592	47523			40833	45630	52628	50362	37476	48995	51065	48021	58888	18272	61314		32984	67808	53762	52363	42825	56795
ISOCITRATE (M-H)-	6644654	5755271	6889676	5069926	5773592	6617681	8203841	8205338	7661923	6437713	8285298	6240925	7286089	7277161	7575299	6702346	5329658	6975168	7296919	6065305	8096677	4540311	8938149	6654908	7003370	7748952	8160750	6253321	156839	5409056	5477609	7079113	6683791	6029202	6452291	7318637	7373281	7579827	7809350	6723152	6875096	7224599	8008928	6537237	5665992	6629525	6897493	6059188	7193031	8607873	5065298	8346433	6863758	7047807	7029541	7730544	6442044	5466832	8036499	6424237	7772945	6287656	6381691	7369424	8010341	7955889	7831427	6294156	6357728	7776769	5091713	7823824	5968016	7435653	8235201	5578918	6506145	6043047	7296215
ISOLEUCINE (M-H)-	191285	98316	182894	75247		90597	137671	172608	145563	162360	257949		244360	90085	74919	225853	120871	97890	183148	247674	127927	118212	236523	182517			142014	180310	121455	215934	147097	211860	284747	150187		157806	245191	159997	156973			316220	107442	234007	237027	218218	182146	184980	227824	135132	57951	195556	269919	155827	185202	288565	156680	179970	162784	143700	157816	70187	218542	151247	185511	232456	114930	243287		203438	152778	258619	191636	190672	164253	186460	212007	143572	217459
L-[15N]ANTHRANILIC ACID [ISTD] (M-H)-	47188	39330	40203	48247	81613	36052	46460	35379	50630	112842	11554	53708	58254	51971	142064	24137	51891	32816	55766	75741	28737	78136	76583	32524	29388	46587	52069		73542	45960	32682	70537	42001	81169	62892	29877	53162	45843	38501	53466	39787	97404	81628	48327	31987	51057	44002	47506	56260	50519	50331	59502	57852	70499	30419	71892	57627	59987	80762	36896	44756	72017	23699	37081	51154	55514	36191	25279	56840	39279	58860	73721	89901	36141	43692	162821	32714	63942	17788
LEUCINE (M-H)-	191472	98413	183073			90686	137806	172777	145706	162519	258202		244599	90173	73547	222583	120989	84620	183327	247916	128052	118327	236755	182696			142153	180487	121574	216145	147241	212067	257083	148255		157960	245431	307095	157126	132460		308761	78003	234236	237259	218431	182324	185161	228047	128873	58482	197361	272412	155980	185383	288847	156833	378846	110299	143840	137397	70255	218753	151392	185689	232678	115040	243523		88204	152934	258908	191868	190928	164500	186776	209083	143881	217983
L-HISTIDINE (M-H)-	69933	55713	72810	52961	64165	56223	74520		58228	71785	87987	59150	45841		76970	86978	73806	45164	72172	76729	83757	63624	75827	70557	74837	76034	75496	46720	38418	77842	57016	67613	82219	80913	83316	75018	76028		71875	71659	80809	85401	81726	81040	89520	79113	88009	71833	72384	68791	39880	74798	89041	77417	83837	90377	65165	103167	57741	87711	110491	51445	57744	58538	98163	100533	52785	85043		82694	92318	85081	72751	67441		72170	80308	66932	80534
LINOLEATE (M-H)-	520750	795553	414523	455484	602371	450710	861250	394618	427222	661257	612236	797796	547685	465602	252841	456660	388181	300229	629090	514372	632721	647445	710141	463516	742886	967977	1069369	516817	454224	453895	212448	826667	401221	595667	583690	591988	642938	269401	1123059	605807	441936	513619	553941	385414	440530	749340	569803	472715	622481	933247	507223	671771	477683	362318	667438	914042	613320	529692	571474	595442	469251	774898	555076	1316409	1342721	632494	596751	539231	366295	300763	690395	785291	249586	527137	1235156	418890	889676	480942	514316
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-	98625	88418	75407	60805	66818	92597	92037	91857	92186	95576	95910	82540	95236	101625	98856	94563	97050	77394	91224	104089	97815	78174	94804	79744	94869	93184	98582	73495	47919	96529	83061	94531	95977	95956	101640	106807	100311	106309	97800	89771	103214	106919	92532	95026	100617	96147	90973	75300	74167	96682	66447	97832	98795	103138	98212	95391	77690	104998	107490	99998	101296	83273	75688	89169	98482	98916	80603	95356	104711	99202	93429	107445	102180	99846	102641	108547	99546	97279	103572
MALATE (M-H)-	206645		190265	125252	140658	198635	241492	214223	101891	157093	264727	224029	207752	110052	116274	185572	165176	222319		197281	183058	156048	162558		214244	85865	214168	196987	129015	162630	59072	98526	162305		166517	205613	75953	175451	229115	150644	157524	174314	237102	122145	171759	92940	184773	156104	148943	81220	87651	83402	111600	182267	157826	354338	107966	112708	167115	279553	97303	115426	137778	164288	242467	247872	96512	177529	220668	171023		190724	189231	102986	100777	204911	368144	162570	100267
MANDELIC ACID (M-H)-	7581	7687	6289	5661	2668	4449			4587	6827	3824	2567	9795	11916	5050	44136	4642	5543	9154	16377	22902	54330	11274	3615	2650	8948	6664	4551	4464	17089	3095	7349	5487	11066	3399	29047	7114	5940	4225	9167		7594		5664	5045	5522	92948	46987	6469	5116	7555	7118	7661	13561	5953	4281		12213	5627	29958	5078	42909	4047	5933	19082	9311		6194	6426	5784	17522	10376	11381	8718	3992	10945	15322	3664	8939
METHYL BETA-D-GALACTOSIDE (M+Cl)-	18895	21970	23316	34005	46456	51499	18401	26482	25198	23707	49681	57825		48469	3553	6090	19073	5728	8231	18466	9021	11850	13586	14581	7902	33476	24582	43269	48752	74074	96458	197795	113567	126136	4915	72174	187226	185185	108278	220333	177872	174238	188533	184925	170806	216879	179497	170016	435931	208267	53868	192583	222139	290455	176558	172119	300853	329632	50733	108553	118794	29811	148598	13011	38211	27831	54905	27533	18761	9929	14028	20504	36663	31128	25610	13508	30058	18393	20510
METHYLMALONATE (M-H)-	50427	7251	63231	48877	59675	129903	85985	70165	70873	72126	101698	65782	210820	93713	19997	10647	46180	115220	150110	16849	29509	47588	68945	55586	56155	68813	74244	50602	48688	67497	44127	65610	8954	69825	71621	69164	59669	77417	88153	57312	12877	83743	60977	46775	13409	11082	58576	53355	54374	-49732	-42614	-95094	-259292	66999	10911	64761	58838	67867	129483	75268	75290	47057	60979	50331	76881	72772	144167	64713	74230	98098	93079	81504	101833	239458	108566	144238	45484	203890	707972
N-ACETYL-D-GLUCOSAMINE (M+Cl)-		28009			15929	25390		17529	15279						27869		36165		41920			19875			36935												23325				21003	23290		9994	21399			14972	15778	16281		19572	38411				14071		16270	20908		8210														14591			19082
N-ACETYL-L-ALANINE (M-H)-	64382	148471	119879	69116	62850	116741	85774	81480	107854	140703	133855	81821	90486	149466	114454	111200	112071	88601	117523	83750	113169	81707	104802	95653	117105	103764	84390	87188	50134	73713	77382	56717	102104	163619	79164	84825	105147	106086	108118	109814	115624	119663	112514	88542	100305	108499	125698	78669	97808	103745	63913	85791	107669	118222	106433	105341	89158	78059	104127	73204	127522	51802	78301	62522	85119	81201	94076	109477		123279	128912	98724	102886	124833	65700	81303	87573	54477	111742
ORNITHINE (M-H)-	22692	20127	17571	12798	14614	19540		17230	15023	15216	22868	10824	18183	26984	16165	13529	15361	18392	19679	17946	26261	11318	14222	12840	10809	19635	15658	12799	13649	17035	15646	14989	15405	18923	22063	13198	1955	15465	14539	14118	20904	16394	14813	1598	14793	9632	11166	16871	11825	11556	15597	14364	20921	19394	19109	19373	13265	15886	15850	10744	2328	9067	10089	1466	13794	16997	19431	14772		14644	22696	18024	12852	18468	13798	15769	19914	9479	17311
PALMITATE (M-H)-	218960	977374	312739	193651	211730	255802	416890	169743	288948	368101	352482	270310	280566	159898	133364	274614	180801	116596	218176	258186	192349	310807	481032	147261	384197	388074	491642	505328	191543	351034	79947	373386	142693	220445	247550	366447	242071	85110	537100	262327	187977	243574	195141	124780	214735	240124	258891	178948	205896	413720	164316	228732	142948	130681	328209	444929	413834	191407	256961	163963	159880	280419	217942	658561	544670	265178	148639	219184	134485	98978	317880	266413	115113	180925	544192	129169	450542	229167	156752
PANTOTHENATE (M-H)-	25440	20841	18710	21584	15324	53052	13484	10827	19897	31755	27700	26164	23339	13924	22963	19494	23415	9541	18527	14998	12118	15649	16582	10325	26071	20180	25024	15752	11434	103657	16422	15947	13672	21611	21844	28142	10579	16228	18526	18894	14704	17237	21683	18515	13286	13244	20662	17787	19407	16813	9954	13018	15302	29067	19714	51372	34559	16371	13898	27624	13826	9949	13442	18432	22172	21287	14017	36579	20014	17493	26144	18822	12774	18314	16271	13931	14121	16271	21937
PHENYLALANINE (M-H)-	572458	542175	527611	434960	365855	454573	444678	514771	559981	546639	598629	401805	491630	647637	438663	636794	515461	417014	688139	654508	444445	535777	595868	494685	566928	468101	651320	398062	360736	554283	399610	653801	597718	1211210	577904	658477	569121	642252	678236	619754	764612	791533	428279	557583	586257	645184	500776	489681	466944	663154	341780	572947	663500	454748	813069	692453	509501	896922	583184	885511	741796	285038	470943	464919	741519	638408	412645	589843	658343	665494	617007	726082	596875	768627	661923	608179	843713	434105	848776
PURINE (M-H)-	187218		316522			210256	98909	116347	96929			93810		141411		44722	137571	102660		88256		17288	152774	18116	44903	66202		53221	56753	109678	103146	67567	96156		97560	95770	50672	36982		76613		104742	76330	98435		3215			34534		22273			10204	28955	12455	62237	102902		22409	19688		88052	98534	96635	82837		23228	25343	31298		101240	106289	68611	16981	96323	123486	87460	57892
SALICYLATE (M-H)-	26757	29612	11596	178516	90039	49997	15395	21117	29152	22433	2534297	20296	22256	46025	8964	5204722	13821	51988	32868	61056	423708	84467	23377	18034	77998	25097	221501	7880	11133	31392	53598	35148	26786	19480	29922	23953	29281	45003	44768	37857	26451	122976	49748	29437	25687	25974	83229	130158	18500	43443	19076	28154	174200	28322	55815	103665	104992	19447	86232	11950	422687	16541	35671	5193319	83997	31678	12073819	42502	15814	1533530	36607	21465	124589	958521	27492	11041	18001	13814	143698
SEBACIC ACID (M-H)-	16608	47631	15552	19859	15715	26314	32613	23039	26839	36944	33250	21885	29986	31279	15278	23032	19195	18034	24480	38161	19513	21233	24750	22120	21557	35838	33381	19656	13392	23038	20786	28683	21351	25951	26797	25724	29580	36400	39115	39821	42521	33314	32693	26243	44881	44684	31061	33153	32373	39666	25158	26613	34630	33831	37937	39602	30330	76842	20097	34969	32451	22403	23774	18031	25751	30026	18193	29887	30643	22732	25752	44553	17853	41714	29033	23578	35206	17885	18465
STEARATE (M-H)-	114717	249789	164408	134460	188050	145443	240375	122326	116996	133295	201943	184476	155657	146265	99891	220766	114361	80236	144356	141118	161286	155372	304283	142030	202843	155120	494800	211355	114667	1018909	104832	136055	103294	103945	214334	157879	191222	105857	234447	156302	159137	139726	145538	66727	74907	143090	183882	173725	161495	293525	113673	119794	175698	106843	205146	287381	159802	127405	153871	238603	119870	142742	129117	323490	189211	94506	92289	117701	102632	100747	335852	135151	103605	120764	188292	90037	397422	96109	111419
SUBERIC ACID (M-H)-	17910	20617	16775	16633	18771	92848	26686	21628	24071	26646	24033	20542	56886	32248	19852	23446	33862	37936	49376	35022	22124	19491	20790	20566	18763	23641	24776	18422	13494	21319	20876	22642	20470	25411	23882	21149	22018	32125	33192	30052	35509	32017	24032	27621	24205	30785	26269	28961	31553	41561	44631	27641	37451	24065	27841	38180	24855	45320	45327	29011	25957	21133	23123	19340	22876	24838	50639	20477	24271	22319	25818	41782	21276	44572	25114	29409	29103	15754	25410
THEOPHYLLINE (M-H)-	474966	868639	436917	182103	490295	499193	389102	384067	460593	396140	821033	403207	466395	573775	639497	251843	495315	242254	269328	639388		36663	856926	167375	716589	350473	442912	279635	25250	229097	601870	321165	504564	489981	28544	445148	261220	258169	716503	201477	533121	635386	442527	449017	1158635	295352	83347	262055	222246	283213	354891	300462	347986	546264	216862	542436	454212	533949	429259	170834	218631	518103	676833	324835	390238	188122	227958	150336	148752	16497	322403	204316		296080	316742	272098	253550	234102	381669
TRYPTOPHAN (M-H)-	844541	536682	801775	668176	478574	687495	608427	653320	802038	856929	852302	552581	678844	960569	841159	719481	841960	485240	544746	928056	599999	578682	779925	599761	752321	656134	711539	438513	360879	844615	749346	812198	814342	967349	942411	1234806	860318	862671	767223	860234	885122	877192	733499	863260	791242	618675	684914	534231	508892	765261	422939	828309	1075945	917146	1113391	676549	779057	1010376	757156	1222639	1082327	413227	643468	536687	823079	903167	527119	754321	1012947	916191	631082	968944	924743	689382	592610	650765	768840	584851	707672
TYROSINE (M-H)-	233617	245839	233377	233660	152772	204502	219009	171412	281470	199230		201078	181842	243810	183863	252386	231712	185629		303798	205332	194651	199649	211554	253633	214787	212802	140186	240240	165504	176799	237498	258129	391169	266728	333837	191639	283725	384253	184015	212863	323254	199869	261255	213027	216154	264089	185852	215190	270469	144070	233397	266175	218930	299860	240191	329867	320852	281862	290745	247665	123655	208814	213124	266340	239901	246382	262272	174611	258453		243432	181377	243189	271235	215603	248412	175716	234858
URIDINE (M+Cl)-	1084276	739189	831149	904986	673482	779617	975385	655892	976911	669621	958420	762937	596805	756824	1114734	931874	1007743	571473	761711	1078299	537254	703831	1300793	848575	829398	931523	879008	570847	631097	1251950	813234	1046309	997665	1419351	962113	1405085	1240286	1223918	1057157	940769	1049226	1277018	783308	959138	932086	1008533	1076994	718860	689286	978469	354139	1047945	1479511	769873	1120758	1532846	1017449	1331781	913823	1080123	1261305	695857	543129	1182544	1111651	1433274	584316	1301948	1187877	932092	1011155	957723	909797	722388	1038185	501992	604184	860237	1048108
URIDINE (M-H)-	140348	108334	119089	159009	110939	130515	135632	102301	128162	95636	126506	104908	96990	108897	164274	142821	130171	90165	120704	173249	94373	116673	172508	122511	111692	124645	114050	84864	112325	158732	119978	121969	126486	172417	127940	167699	159986	154549	139883	155493	148230	195291	145531	174710	137068	152581	173084	133084	134338	112320	54542	137818	183389	141027	141748	239560	157087	186528	129061	139293	175276	111477	80664	149516		196799	92794	189767	149556	125303	139886	126726	120776	98347	119847	79457	66962	112545	127436
URSODIOL (M+HCOO)-	14375	12828	20900	2718	2041	18621	56832	33042	9380	2873	15949	20054	44383	3394	10697	204060	3253	97382	323911	50921	73367	3701	2656		32346	16520	9714	3577	6246	17370	29223	14158	143563	7895	63751	43304	8101	230444	61472	33249	16954	16123	26027	6529	98963	7488	60363	7392	17496	4255	2118	7349	942393	11541	17099	5586	4832	104896	4724	5465	105339		4916	32893	7764	126727	51300		5580	69248	7686	10910	41624	20919	6160	210610	440857	1157	5640
URSODIOL (M-H)-	63807		53631		39997		71341	74928	61041			62537	76627		76752	45044		168790	69008	90926	127974		51535		69581	81558		57251		62008	77787		95199		45821	170795	64071	47582	83297	78634	73577		77772		245227		81493		53321			77422	168074	46902		92141	52028	88694		94777	110894		43016	68202	46496	84708	71589		81289	51455	281897		82342	55891	49417	45032	74967		
XANTHINE (M-H)-	40383	49458	64048	45914	68477	44442	47421	33681	57990	51161	71135	65298	108471	44814	51354	31124	32393	32976	68189	92553	26803	77774	84339	34751	42162	43181	68346	35017	63455	50593	16321	39200	33433	75133	35621	92084	50620	39350	63539	46514	48437	64699	25272	50345	41377	46437	46370	50225	47605	45900	14040	41104	112155	38901	57452	133336	48962	76846	63566	66310	112952	27985	34202	42766	66022	59289	24811	35719	74598	38209	80294	51727	52536	45580	35617	39069	73742	52004	73513
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	quantified m/z	retention index	PubChem ID	KEGG ID	other_id	other_id_type	id_confidence	ri_type	inchi_key
(S)-3-METHYL-2-OXOPENTANOATE (M-H)-	130.0633	4.2638597	47				2A	Time, min	JVQYSWDUAOAHFM-UHFFFAOYSA-N
1,3,7-TRIMETHYLURIC ACID (M-H)-	210.0745	4.9923244	79437				2A	Time, min	BYXCFUMGEBZDDI-UHFFFAOYSA-N
16:0 LYSO PC (M+Cl)-	495.3335	22.26098	460602				2A	Time, min	ASWBNKHCZGQVJV-HSZRJFAPSA-N
16:0 LYSO PC (M+HCOO)-	495.332	22.246284	460602				2A	Time, min	ASWBNKHCZGQVJV-HSZRJFAPSA-N
1-METHYLXANTHINE (M-H)-	166.0496	2.6050477	80220				2A	Time, min	MVOYJPOZRLFTCP-UHFFFAOYSA-N
2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)-	118.0631	3.4712875	853180				2A	Time, min	NGEWQZIDQIYUNV-BYPYZUCNSA-N
3-(4-HYDROXYPHENYL)LACTATE (M-H)-	182.0577	3.8236327	9378				2A	Time, min	JVGVDSSUAVXRDY-UHFFFAOYSA-N
3-METHYLXANTHINE (M-H)-	166.0486	2.4781027	70639				2A	Time, min	GMSNIKWWOQHZGF-UHFFFAOYSA-N
4-ACETAMINOPHEN SULFATE (M-H)-	231.0195	2.4139066	83939				2A	Time, min	IGTYILLPRJOVFY-UHFFFAOYSA-N
4-NITROPHENOL (M-H)-	139.0264	7.0639806	980				2A	Time, min	BTJIUGUIPKRLHP-UHFFFAOYSA-N
4-PYRIDOXATE (M-H)-	183.0524	1.9090635	6723				2A	Time, min	HXACOUQIXZGNBF-UHFFFAOYSA-N
ADIPIC ACID (M-H)-	146.0579	3.5439496	196				2A	Time, min	WNLRTRBMVRJNCN-UHFFFAOYSA-N
BENZOATE (M-H)-	122.0368	4.977423	243				2A	Time, min	WPYMKLBDIGXBTP-UHFFFAOYSA-N
BILIVERDIN (M-H)-	582.2485	18.550594	5280353				2A	Time, min	RCNSAJSGRJSBKK-NSQVQWHSSA-N
CHOLATE (M+Cl)-	408.2862	20.35182	221493				2A	Time, min	BHQCQFFYRZLCQQ-OELDTZBJSA-N
CIS-7,10,13,16-DOCOSATETRAENOIC ACID (M-H)-	332.271	22.993395	5497181				2A	Time, min	TWSWSIQAPQLDBP-DOFZRALJSA-N
CIS-ACONITATE (M-H)-	174.0167	1.1732172	643757				2A	Time, min	GTZCVFVGUGFEME-IWQZZHSRSA-N
CITRULLINE (M-H)-	175.0957	0.66541433	9750				2A	Time, min	RHGKLRLOHDJJDR-BYPYZUCNSA-N
CORTISOL (M+Cl)-	362.2093	13.821042	5754				2A	Time, min	JYGXADMDTFJGBT-VWUMJDOOSA-N
CORTISOL (M+HCOO)-	362.2093	13.820266	5754				2A	Time, min	JYGXADMDTFJGBT-VWUMJDOOSA-N
CORTISONE (M+Cl)-	360.1931	13.400652	222786				2A	Time, min	MFYSYFVPBJMHGN-ZPOLXVRWSA-N
CORTISONE (M+HCOO)-	360.1927	13.402713	222786				2A	Time, min	MFYSYFVPBJMHGN-ZPOLXVRWSA-N
DEHYDROASCORBATE (M-H)-	174.0174	0.79387915	210328				2A	Time, min	SBJKKFFYIZUCET-DUZGATOHSA-N
DEOXYCHOLIC ACID (M+Cl)-	392.2934	21.720922	222528				2A	Time, min	KXGVEGMKQFWNSR-LLQZFEROSA-N
EPIBRASSINOLIDE [ISTD] (M+HCOO)-	480.346	19.832636	3239				2A	Time, min	IXVMHGVQKLDRKH-UHFFFAOYSA-N
GIBBERELLIC ACID [ISTD] (2M-H)-	346.1411	8.515203	6466				2A	Time, min	IXORZMNAPKEEDV-OBDJNFEBSA-N
GIBBERELLIC ACID [ISTD] (M-H)-	346.1422	8.515123	6466				2A	Time, min	IXORZMNAPKEEDV-OBDJNFEBSA-N
GLUTARATE (M-H)-	132.0415	2.0489662	743				2A	Time, min	JFCQEDHGNNZCLN-UHFFFAOYSA-N
GLYCOCHOLATE (M-H)-	465.3083	18.875908	10140				2A	Time, min	RFDAIACWWDREDC-FRVQLJSFSA-N
GLYCOLITHOCHOLATE (M-H)-	433.319	21.616348	115245				2A	Time, min	XBSQTYHEGZTYJE-OETIFKLTSA-N
GULONO-1,4-LACTONE (M-H)-	178.0482	0.71211284	165105				2A	Time, min	SXZYCXMUPBBULW-LECHCGJUSA-N
HIPPURATE (M-H)-	179.0581	4.7980695	464				2A	Time, min	QIAFMBKCNZACKA-UHFFFAOYSA-N
HYODEOXYCHOLATE (M-H)-	392.2948	22.881977	5283820				2A	Time, min	DGABKXLVXPYZII-SIBKNCMHSA-N
INOSINE (M-H)-	268.08	1.846725	6021				2A	Time, min	UGQMRVRMYYASKQ-KQYNXXCUSA-N
INOSINE 5'-DIPHOSPHATE (M-H)-	428.0153	0.8792317	6831				2A	Time, min	JPXZQMKKFWMMGK-KQYNXXCUSA-N
ISOCITRATE (M-H)-	192.0283	0.7499781	5318532				2A	Time, min	ODBLHEXUDAPZAU-ZAFYKAAXSA-N
ISOLEUCINE (M-H)-	131.0939	1.5892383	6306				2A	Time, min	AGPKZVBTJJNPAG-WHFBIAKZSA-N
L-[15N]ANTHRANILIC ACID [ISTD] (M-H)-	138.0445	5.34853	227				2A	Time, min	RWZYAGGXGHYGMB-UHFFFAOYSA-N
LEUCINE (M-H)-	131.0939	1.5960284	6106				2A	Time, min	ROHFNLRQFUQHCH-YFKPBYRVSA-N
L-HISTIDINE (M-H)-	155.0698	0.64269096	6274				2A	Time, min	HNDVDQJCIGZPNO-YFKPBYRVSA-N
LINOLEATE (M-H)-	280.2403	22.748962	5280450				2A	Time, min	OYHQOLUKZRVURQ-HZJYTTRNSA-N
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-	206.0845	3.6521347	16217285				2A	Time, min	QIVBCDIJIAJPQS-BGQAPUEUSA-N
MALATE (M-H)-	134.0225	0.7428817	222656				2A	Time, min	BJEPYKJPYRNKOW-REOHCLBHSA-N
MANDELIC ACID (M-H)-	152.047	5.642559	11914				2A	Time, min	IWYDHOAUDWTVEP-SSDOTTSWSA-N
METHYL BETA-D-GALACTOSIDE (M+Cl)-	194.0779	0.89806914	94214				2A	Time, min	HOVAGTYPODGVJG-VOQCIKJUSA-N
METHYLMALONATE (M-H)-	118.0271	1.3537214	487				2A	Time, min	ZIYVHBGGAOATLY-UHFFFAOYSA-N
N-ACETYL-D-GLUCOSAMINE (M+Cl)-	221.0919	0.68750036	439174				2A	Time, min	OVRNDRQMDRJTHS-RTRLPJTCSA-N
N-ACETYL-L-ALANINE (M-H)-	131.058	1.5096511	88064				2A	Time, min	KTHDTJVBEPMMGL-VKHMYHEASA-N
ORNITHINE (M-H)-	132.0895	0.66354066	6262				2A	Time, min	AHLPHDHHMVZTML-BYPYZUCNSA-N
PALMITATE (M-H)-	256.2401	22.874302	985				2A	Time, min	IPCSVZSSVZVIGE-UHFFFAOYSA-N
PANTOTHENATE (M-H)-	219.11	3.256991	6613				2A	Time, min	GHOKWGTUZJEAQD-ZETCQYMHSA-N
PHENYLALANINE (M-H)-	165.0785	2.5220904	6140				2A	Time, min	COLNVLDHVKWLRT-QMMMGPOBSA-N
PURINE (M-H)-	120.0436	1.6028982	1044				2A	Time, min	KDCGOANMDULRCW-UHFFFAOYSA-N
SALICYLATE (M-H)-	138.0315	8.252464	338				2A	Time, min	YGSDEFSMJLZEOE-UHFFFAOYSA-N
SEBACIC ACID (M-H)-	202.1204	12.9683	5192				2A	Time, min	CXMXRPHRNRROMY-UHFFFAOYSA-N
STEARATE (M-H)-	284.2713	23.204784	5281				2A	Time, min	QIQXTHQIDYTFRH-UHFFFAOYSA-N
SUBERIC ACID (M-H)-	174.0886	8.253072	10457				2A	Time, min	TYFQFVWCELRYAO-UHFFFAOYSA-N
THEOPHYLLINE (M-H)-	180.0646	4.448149	2153				2A	Time, min	ZFXYFBGIUFBOJW-UHFFFAOYSA-N
TRYPTOPHAN (M-H)-	204.0886	3.6527634	6305				2A	Time, min	QIVBCDIJIAJPQS-VIFPVBQESA-N
TYROSINE (M-H)-	181.0737	1.3638979	6057				2A	Time, min	OUYCCCASQSFEME-QMMMGPOBSA-N
URIDINE (M+Cl)-	244.0697	1.3722496	6029				2A	Time, min	DRTQHJPVMGBUCF-XVFCMESISA-N
URIDINE (M-H)-	244.0696	1.3732184	6029				2A	Time, min	DRTQHJPVMGBUCF-XVFCMESISA-N
URSODIOL (M+HCOO)-	392.2925	21.612303	31401				2A	Time, min	RUDATBOHQWOJDD-UZVSRGJWSA-N
URSODIOL (M-H)-	392.2909	21.708872	31401				2A	Time, min	RUDATBOHQWOJDD-UZVSRGJWSA-N
XANTHINE (M-H)-	152.0334	1.324564	1188				2A	Time, min	LRFVTYWOQMYALW-UHFFFAOYSA-N
METABOLITES_END
#END