#METABOLOMICS WORKBENCH STUDY_ID:ST000992 ANALYSIS_ID:AN001619 PROJECT_ID:PR000673
VERSION                          	1
CREATED_ON                       	01-18-2019
#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, 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
PR:DOI                           	http://dx.doi.org/10.21228/M8PD7W
#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:SUBMIT_DATE                   	2018-06-25
#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           	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           	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           	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           	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           	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           	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           	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           	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           	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           	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           	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           	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           	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           	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           	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           	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
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           	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           	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           	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           	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           	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           	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           	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           	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           	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           	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           	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           	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           	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           	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           	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           	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           	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           	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           	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           	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           	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           	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           	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           	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           	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           	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           	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           	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           	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           	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           	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           	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           	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           	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           	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           	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
#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:METHODS_FILENAME              	RP_Neg_Untargeted_440_modified.zip
CH:INSTRUMENT_NAME               	Agilent 6530
CH:COLUMN_NAME                   	Waters Acquity HSS T3 (50 x 2.1mm, 1.8um)
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:ANALYSIS_PROTOCOL_FILE        	Untargeted_metabolomics_analysis.doc
AN:ACQUISITION_PARAMETERS_FILE   	RP_Pos_Untargeted_440.zip
#MS
MS:INSTRUMENT_NAME               	Agilent 6530 QTOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS                	-
MS_METABOLITE_DATA_START
metabolite_name	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
1,3-DIELAIDIN (M+Na)+	376739	840028	1397042	1911562	1359127	493354	935706	418252	1374698	1376071	907149	577549	1899523	398477	1106101	906497	1487145	730769	1180503	538648	339652	509134	2738047	423590	1058652	852877	1141767	2468270	1050955	8547990	851696	638135	205682	394995	528267	1030816	865296	354735	1601696	993146	514655	1155676	698103	223702	887328	578199	1517136	663231	1431448	1178134	678623	619216	1483407	826410	1468700	1117690	1863038	634020	1109977	609981	1017884	786836	567723	1283472	713991	510881	448794	257692	778433	183002	1546982	480137	469191	858042	597307	772406	1755058	989861	1258157
16:0 LYSO PC (M+H)+	448182	263634	507809	2363024	1536445	280700	348058	368426	363875	485687	292237	303679	1105187	389642	557305	379031	398218	884856	835576	382673	337449	477861	1394187	299664	318111	287214	194356	602531	255954	1234526	375822	250791	182215	169752	247332	244404	243452	301978	340758	287887	167531	204808	278583	223680	163441	214615	235856	202763	204454	361509	290828	319352	595817	163352	257168	220837	284941	179499	561384	308308	343073	334171	151578	157094	58319	78397	423176	19337	50840	16127	86680	68790	69459	253367	51459	93924	1405887	113244	174149
16:0 LYSO PC (M+Na)+	949784	610624	1041760	3586953	2557431	4534742	741066	784261	771038	973957	659092	654529	8464217	739719	1010751	744488	772933	1472007	1374243	774000	711021	6238512	9659806	713953	778681	735249	515111	1267054	611969	2110548	797122	601634	452333	425650	572810	593746	611998	694479	818371	715487	409610	491107	634833	520781	2939318	501568	555527	490917	490926	788441	664907	731575	1123427	409185	584320	521754	650045	424554	7336118	703975	840530	812505	379606	382314	150311	211068	888032	60546	136736	45633	183029	181630	175854	4405996	135912	239668	11580834	2060279	427865
1-METHYLADENOSINE (M+H)+	23122	16867	30226	21079	34934	4198	22244	20498	28942	12963	36191	16793	54857	29909	16218	20176	26423	12229	32462	21423	15471	9890	19941	25712	26826	39689	26804	22664	20062	31329	23915	13102	22945	29591	16716	12103	24527	14654	19415	17137	33963	20103	21787	16102	24831	24188	23232	25642	31569	25179	15207	20006	21433	25812	29319	21309	19751	23236	14563	26921	16964	19517	16876	10205	19028	16399	5592	14674	17416	7637	37953	20222	17463	25840		8284	20537	18619	16101
1-METHYLXANTHINE (M+H)+	1661636	980308	2060509	1884259	1466764	295530	1311192	1801260	1808892	1620964	1803481	1349165	1390567	1996480	1390115	1925682	1528787	1444175	1931153	1799449	1260933	507689	1644631	1638336	1501401	1326147	1700499	1351478	1828439	1652074	1346099	1736072	1671141	3028344	1569153	1758802	1666758	1709702	1837221	1766422	1656721	1485144	1234316	1549826	1629142	1828707	1305315	1642111	1634188	1666846	1202356	1591363	1762740	1107694	1947288	1816315	1413714	1960848	1290970	2077811	2268312	1084344	1673393	1216363	1966085	1620864	1216555	1700523	1734875	809691	1718336	1900626	1910203	1827258	1566215	1303639	2382060	1357406	2191956
1-METHYLXANTHINE (M+Na)+	27668	20760	33254	30634	24934	5399	21453	40039	41742	38754	45712		35855	53640	40759	59617	47741		51724	46028	29768	7715	18546	15541	14609	11186	12315	8862	10369	9941	7855	9676	10014	17949	9955	13971	13703	16381	21216	23144	23289	21674	6554	21940	17299	26359		22371	22961	25958	22233	21625	9450		29602	4959	6038	39113	7633	46565	61794	21996	47891	34900	52828	4801		48178	44473		4900	4962	28502	24139	4831	16376	30215	6955	29860
1-OLEOYL-RAC-GLYCEROL (M+Na)+	65488	75015	153026	422348	322245	184518	151579	34744	109557	103312	67817	66503	586433	31151	46135	82440	109425	155583	513211	53579	51753	68047	388321	74366	152945	96574	163872	272185	154347	972012	44524	44274	19422	43317	44144	63051	64758	29987	159984	93493	41073	99373	48451	20212	57173	57582	181418	95333	258723	131606	52770	47249	99849	45216	185892	111772	159104	53162	433001	71601	47368	79723	56731	221164	107132	29992	155782	20412	58258	13740	153436	39528	24198	272379	66044	57908	379712	68173	110834
2-METHYLPROPANAL OXIME (M+H)+[-H2O]		188016	193788	163686	223780	303532	191333	264357	249881		313258	245668		327815	297374	220385	341111	201154	245740	303329	279231	206137	146279	252716	252735	202470	205337	204759	238031			214413	222410	297388	187709		239254	319019	238084		153216	225272		248420	170269		247079	288905	209399	262105	465505	170442	308048	214898	218186	225313	230200	227532	221467	210579	290984	147909		145605	224028	264530	178695	207770		355878	254642	245783		303280		232711	202465	211183	217737
3-AMINOISOBUTANOATE (M+H)+[-H2O]		12695	16629							6505	12276	3338	11356			14076	6654	4331	12023		15815																		13335	6884														11399	11950						7595				10273	3077	10087				15574								5852
3BETA-HYDROXYANDROST-5-EN-17-ONE (M+Na)+	6240		8275	6914	8720	1442	9576	9651	7360	10065	16686			10325	8599	7776	5328		7618	11472		4692	6621	10327	8892		11106	9291		15988	12710	5076	9640	4898	8178	9412	3430	14929	12023	12691	11314		15557	9853	5617	9377		5710		8714	5570	4803	13766		6237			4779	1822		10895		8226		8334	13783		9426	7490			9239	16040	6070		5261	10566	5412	
3-HYDROXYLAUROYLCARNITINE (*) (M+H)+		1301	1814	2433					2008																						1279	3189	2115	4127		1238				2570		1606								1468		3238	2405						1434			1495																	
3-METHOXYTYROSINE (M+H)+	16065	18436	21102	11713	15464	8156	20449	11108	27635	19153	19757	20516	9980	19914	30164	17843	8403	16566	12993	21864	24707	7933	7820	16353	23541	23698			16628	15544	10585	11247	13903	22426	22508	15304	17628	23136	30177	5698	6956	25922	14808	11572	12238	10884	11071	19408	30718	12994	9410		16275	23329	18816	17705	16392	11517			11461	20510	10086	13614	15881		9998	9979	19121	11205	35849	22153	34642	19450	6228	5347	24079	33565	22790
5-AMINOPENTANOATE (M+H)+	1926375	919146	2467488	1602493	2325130	1079207	1619343	2030950	2431243	3682098	2432106	2463304	2118445	1922762	4632382	2280434	2227877	2853271	3691504	2166251	2273728	5517535	3192657	3202720	3908612	2670430	3446368	2884683	3628804	3846705	7939833	11028141	12898309	4284845	9434882	5450909	6482992	7337063	5777206	4129018	5466506	7283442	3538647	6262355	6321697	6704532	4635840	7196210	5499822	4953916	96409	5305258	5442931	4720919	4104711	4349418	4700732	3923216	3677509	4405077	3356978	1966596	3536457	2040441	2768195	4533686	1742723	2434624	2989343	1401022	1761941	2443721	1757790	2883673	1474147	2001387	1823070	1974149	2186900
ACETAMINOPHEN (TN TYLENOL) (M+Na)+	1836		5872	94862	2571		1215	2831		6137		191157				3430			1748	6593		1517		8933			37225			1952		5499		2453	2391	911026	2432			4292				5400	2726					7940		9729				3030	2742	1153						319833			2366304	1226	1713	6412					4364		1589105	4287	234801
AZELAIC ACID (M+Na)+	32952	23631	32036	60073	52867	56115	53310	59951	59639	69287	47238	41769	120747	60675	30900	47172	62753	63881	94371	61761	39053	15187	35215	41506	22913	43597	35601	36555	35974	41244	33152	38541	41510	40419	37605	36259	42392	62702	65990	61304	65385	44989	45666	43896	43077	64431	45024	78830	80743	70699	325874	38142	45982	35207	43432	38803	38543	68473	57511	42415	50543	30585	47815	22521	32599	37169	131126	37389	35396	11564	45214	78224	38330	77513	52295		61964	34016	50235
BILIVERDIN (M+H)+	74814	41689	108017	62808	98849	23747	45305	51835	44377	52785	49142	56922	49079	45820	28498	42796	50475	68928	35921	43056	39119	57109	121093	41673	41472	101163	54351	39529	91086	28474	22390	67876	39356	74338	97467	43316	73085	34537	78303	92199	71257	71556	64456	53399	37798	37038	52592	60337	35883	54030	37028	62580	37355	56403	52444	47616	41387	30649	58620	56939	37127	38882	67283	47826	80327	60097	55763	30016	43799	23658	42317	69533	51116	19333	33753	21964	114309	56809	34164
BIS(2-ETHYLHEXYL)PHTHALATE (M+H)+	3217	3300	6771	3325	5900		4997	2048	2616	3588	3247	1963	3116	2707	2743	1870	2298	722	2378	1993	1440	2045	5869	3403	4749	6062	10763	5484	4355	16707	5733	3858	4761	3305	5351	4574	5595	5181	6585	3959	3197	3651	3221	2757	3552	5152	4647	6558	6867	4340	5476	3230	6342	3629	3216	6817	4283	3754	3443	5238	4444	5870	3705	5905	4529	2840	1906	3000	3349	3324	7367	3757	4655	3518	3304	2700		3520	5100
BUTYRYLCARNITINE (*) (M+H)+	203121	1026460	309095	182222	212522	34851	160063	301976	166001	125511	84108	78254	140348	131451	171555	132684	634708	142133	137358	109137	257676	41167	78443	419864	114654	82470	137152	112289	403609	139040	107622	165843	84348	122978	121417	226052	204071	689156	148189	107500	525545	113334	396256	83998	198498	56905	60498	226278	49422	244312	51110	627458	90186	79513	106195	427759	114886	91074	82797	54763	395038	54025	44820	166998	40480	70388	257275	303918	139897	101669	226895	38713	203314	145983	124143	56155	208893	44476	524581
CAFFEINE (M+H)+	1049578	2393734	1133373	128379	664728	223916	597487	906251	1470763	385508	3509461	834137	1255370	596907	1564489	435216	969295	403175	404872	1982300			2304344			359601	610680	279887			1874034	429320	991418	942553		1450618	384947	332059	2300656	192598	460518	957792	816882	903615	2955055	137191	132568	293161	169665	375301	364336	513677	933398	1004440	416287	1024621	728068	531891	825648	230771	464682	1092067	1878603	1490936	1581713	274806	960059	517927	246251		668828	367152		846884	1068279	477867	498955	1002690	1785169
CARNITINE (M+H)+	4695406		6183542	743708	4289512	1484851	4938211	4812891	5718850	4456319			4480625		4977959	970471	4007472	4569542	4326348	4132794		4256778	4051577	4718142	1118983		819514		4662594	850034	1130313	4540448	1277469	602420			6289613	6925157	5663337		8262692	5858418	6858997	6760250	6950933	6916820	7034285	5711810	5627450	5389771	666575	5194917	4358194	2707011	5639933	4606097	5536253	643678	2233647	5791672	7370310	3977886	4096469	3189998	5043934	4265918	2846689	4162989	5007254			4661940	5232023	4736449	4462461	934760	3246828	5679971	7369416
CORTISOL (M+H)+	23757	30406	25540	17986	17114		25404	32394	16749	35963	38162	31428	24929	33202	22377	28982	31629	30064	43253	29386	25208	3665	20680	24626	23412	36292	25840	29481	47973	46495	22642	44819	25453	32681	36585	54082	35133	35062	26918	28657	18069	24120	38545	32413	29777	21115	21834	22961	30114	16372	11726	27567	67035	21183	34461	64799	22279		23417		36571	34524	18116	24043	46932	27963		37311	35450	16937	34342	34122	47902		13455	37316	3143	22638	39668
CORTISONE (M+H)+	4260	3520	6773	6147	6354		10287	11336	11391	16039	14957	17714	15900	20829		22132	27760	21022	11787		12265	889	2090	3139	2376	4653	4219	4633	5029	6473	3792	3345	4205	5141	5168	5068	7075	5241	6814	6069	4072	4741	5267	3882	5285		3753	4530	5047	4753	2175		6807	2876	6029	8111	4424	5653	4198		8506	5736	5043	3621	4877	6815	3201	4652	6421	3241	5435	7384	11856	3185	5252	9924		7071	7181
DECANOYLCARNITINE (*) (M+H)+	768548		2270408	791787	26860000			836342	704671	611816	783691	750817	141049	289608	15103148	27058543	188749	19949366	15834863	895316	270407	4290761	1546842	850915	721793	803291	336902	617239	287915	191984	114289	468785	317632	467825	307409	209067	420872	141647	523248	13373	3683	281402	145268	118869	172962	208225	148280	178401	236392	363556	323879	3817	240511	79595	402931	209624	231727	125329	248446	392401	271510	245124	222803	68488	228839	266750	200616	29129	62677	11181	87045	226679	98480	137103	71294	131771	173666	144693	158583
DECENOYLCARNITINE (*) (M+H)+	50217	39644	416559	231383	74387	30415	31402	37474	219874	55838	133551	69165	39509	65856	45646	107042	58247	43342	70019	43168	33604	16712	168454	37701	44388	62730	15929	23402	53124	18786	20330	9557	37878	15004	96669	76608	34558	32889	18682	58716	121500	37330	22680	20994	86118	32191	81300	38570	10814	161961	42281	45652	29068	32129	21692	48259	97713	29969	165398	14209	67653	40300	36886	11729	13014	16421	184809	22554	39001	14759	16880	56577	49895	75879	7182	46548	143122	30939	106946
DEOXYCHOLIC ACID (M+Na)+	74732	4568	65986	40829	51533		95863	75989	80765	20206	30494	45737	59554		76440	400498	23867	241190	271354	91537	151534	6753	38937		50802	74707	26343	50064	56345	57867	83218	6073	10559	35975	3581	192800	50849	292179	99251	99580	66317	29925	92810	20850	7179	21072	106988	30355	76638	18986	54390	99077	139617	36968	30474	93460	49301	8818		141081	11005		51167	67242	37364	12128	75165	8652	95791	25239	360582	26130	79296	42701	35131	16383	45582	23761	22950
DODECENOYLCARNITINE (*) II M+	5842	10656	13380	25882	39740	6562	51400	14840	35104	7904	61024	6281	6768	32678	25598	6297	31993	5533	31855	13824	11363	7770	86594	11669	16586	25174	15647	12851	15588	6402	4601	51347	14855	25021	14717	6847	24066	6679	26132	47377	11810	11075	8507	5917	8089	13470	6679	10785	12544	25351	16895	87339	12056	3814	25483	19948	8210	5151	45892	21157	54530	15905	63977	22464	12512	10719	55112		2343		18166	14278	17104	4125	9930	5383	13471	5671	9512
EDTA (M+Na)+	1837330	2496757	21803803	1630842	1430362	2732456		1398345	23187533	1437586		18586230								1173638		2001915	17073744	18331834	16927973	1324766		1323839		15346939				17224662	1363947		20300123					1408427						18262814				22906931				20351534	1245615	21176315	1145482		22863696							1805502	1546775	2728248	19592372	1880494	1824705						1338733
ELAIDIC ACID (M+H)+	32355	50506	36526	35237	38081	15238	42384	30416	38575	40778	41344	37269	37803	27398	24665	33491	32578	17687	32374	37331	34583	20135	39825	26233	37398	44791	45901	44993	38218	33805	16090	42025	25605	33566	35677	38866	38614	13127	59410	43158	21928	27282	24138	18163	26546	30325	33592	31428	28877	37857	32425	37841	25585	19010	34352	37982	37934	18795	24335	32657	36043	56807	31799	41368	39686	31257	23159	26163	21338	9781	38400	33961	18700	24876	42045	22340	38776	36091	26204
ELAIDIC ACID (M+Na)+	17787	14439	55641	50947	60236	2091	16934	4659	34264	10550	6510	10250	76905	6141	6454	7608	10671	41839	9327	12337	11391	5251	51024	8790	13694	15125	6526	15953	15880	17732	2976	10310	10371	4413	13874	8018	10113	503	16852	18559	10204	4677	4477	21244	2237	3317	4632	5303	21395	8248	28514	31905	25755	4706	9802	19259	14224	35099	7682	74938	41880	19201	24505	22672	25037	13316	97964	15514	30898	17321	13072	11656	15393	48659	9473	4438	55687	7587	5024
EPIBRASSINOLIDE [ISTD] (M+H)+	1457762	924001	1546860	1416469	1489491	380144	1471186	1605132	1593531	1598557	1576192	1553778	1524274	1536089	1591000	1604692	1577099	1464795	1503544	1557433	1478572	471344	1388095	1412617	1406526	1429904	1414331	1464728	1399001	1585697	1428687	1466981	1534148	1514537	1515717	1493495	1670443	1683394	1637806	1555265	1382086	1099425	1361479	1392235	1401554	1555639	1316061	1412606	1456240	1444794	1488799	1484290	1338641	1195430	1288267	1301454	1030390	1205918	1181358	1659288	1829436	1840385	1376376	1257824	1373415	1254807	1098333	1261879	1373309	671000	1502692	1424802	1586577	1155544	1245156	1254522	1350795	1490168	1485351
ERYTHRITOL (M+Na)+	10136				3980							3991									2437			3017														2626				2313								1162							2634					3775	2206	3586						3727									2676
GIBBERELLIC ACID [ISTD] (M+Na)+	95066	41713	91453	95286	82821	15919	89850	86190	88305	98712	87597	97582	90347	88571	100941	95250	88739	94191	81639	102328	98162	21709	90515	80499	94543	94294	91381	101825	89834	93176	79617	90713	84787	87428	90748	87193	89731	93800	66813	78110	84372	62000	79630	81416	76961	79670	65229	75988	78950	81758	88709	83779	83896	68351	72809	84886	57015	74204	69073	72708	84639	93142	85916	72778	82632	79815	69953	81019	80615	30774	88604	84206	111700	70916	78501	77350	83327	100919	97202
GLUTAMATE (M+H)+[-H2O]	66240	29946	234242	13386	58934	9242	45766	29511	50876	294070	281055	376593	6061	232625	51803	14486		23043	15214	87470	29787	67885	359962	53731	17765	250021	16176	29186	32139	19274	22857		23664	5890		145605	243791	46140		12597	35655	59690	36403	39005	29667	70464		44828	92368	95137	14536	38371	52759	96648	26513	328402	86936		16502	90938	35206	81674	90215	238247	346720	101415	476025		46629	43384		41735	40532	21121	182339	11832	10168	47356	28315
GLYCOCHENODEOXYCHOLATE (M+H)+	15277	3619	2471	1918			11733	6675	16145	7290	4780	2705	6678	1555	7883	13331	4480	10599	24826	51991	5220		6802		5327	5481	1405	1552	2330	7872	6308		4657	1914	17019	10694		7929	12968	10216	1730	5649	6109	5755	19365	4895	9728		7717		6246	15284	34648	7283	5587	9770	3594	37024		52497	5981		8265	11793		11323	4010	8594	18251		9152	13244	42882	4891	5152	5577	19793	3476	
GLYCOCHENODEOXYCHOLATE (M+H)+[-H2O]	21100	96752	5492	5052	3081	9618	25585	20618	51037	31189	24504	6896	30703	47969	12444	11597	19560	20320	36908	148386	9716	2142	19185	1847	19782	7305	11998	10390	3306	32360	23330	55238	35098	19106	85068	19089	14326	27266	47851	47758	4518	34139	23933	74646	39499	119482	41810	24718	28312	9623	19191	36817	78839	59987	33415	21669	17023	214033		129746	19735	13460	32125	67715	14457	71219	7756	33419	79157	2932	28784	68252	159598	10654	10562	21462	33139	15127	19126
GLYCOCHENODEOXYCHOLATE (M+Na)+	75172	302248	26765	12867	11560	31451	95550	89575	179219	101460	83151	18277	123651	150775	23018	50622	64717	85314	266832	458923	38363	6452	56495		60636	24594	31293	24186	29276	95168	67963	145923	103503	47549	240700	52945	33910	79490	139068	129565	13178	74064	54890	164840	59543	252424	95425	45202	58857	23076	39060	69506	385236	113504	66674	42160	29293	429370	12766	253596	57377	21898	64646	132579	27739	146997	24969	66509	160770	13787	62391	153747	358554	29151	25832	59452	66470	40401	49044
GLYCOCHOLATE (M+H)+	3390	10546		900			1152		4841	3302			6126	19598	3795	4128	981	2085	9509	7237												3728			52691			702	5985			1953		5208	1263	5452	1292					2656	30565			6616		26450		7764	2510		2244			5048		11361	2430			8238	25619			9417	2039		1404
HEXANOYLCARNITINE (*) M+	110979	195116	183100	104854	49153	5069	101119	74412	123560	89024	60363	49988	18688	75511	39404	48450	71469	11267	19980	73600	78614	48257	62214	63971	81964	110894	81277	96465	68537	42473	29960	97008	73860	102152	59481	54169	81093	38062	131299	148997		58700	39122	35170	48229	50123	39118	33036	50162	68145	59936	231261	48807	24583	86844	64086	78755	43811	21586	68425	115586	74322	47961	22293	41577	62500	18857	8845	20455	3061	13404	46596	26250	10792	28470	48185	40070	47846	54804
HIPPURATE (M+H)+		400500	239121	79880			104741	266053	245019	184277	219339			907595	132259	718772	200644	285413	193130	196090	238833		473778	318588	247478	208275	298840		122703	133826	141942	80250	265476	584096			247615	169210	169790	152740	213982	179542	88584	235457		158191	43321	140196	164981	113876		95542	290480	671863	158391		120143	196072	78036	91633	303003	216219	337048		146642	223328	201761	343782	157327	138202	133397	109548			72172		361728	50269	60778
HYPOXANTHINE (M+H)+	839115	121207	1161222	77435	444531	102317	416451	371184	146997	453745	410949	459257	362831		400923		509514	263541	692700	980155	162930	189396	629491			185742	308042	216559	228818	248574				395641		782339	651327		368422	762884		456957	486484	974109	434301	602932	385658	846891	764756	169423			160115	509845		1220419	140104	857673		277927	569720	450279	409039	128892	1080502	587532			1404657	254169	1050012	466996	1585667		139475	177997		505084	990086
INDOLE-3-ACETATE (M+H)+	66609	26740	93051	68180	47290	18407	311828	312186	94424	41044	94843	76587	45303	85062	61870	277514	116330	78325		58926	50159	10406	64175	50275	77061	100971	30598	26636	35243	59694	178389	42657	128010	62216	39524	64895	36409	71073	48152	83800	66691	73296	42627	86724	30382	195015	102400	69921	54795	30860	46888	53171	36778	27315	45302	36623	69314	104643	27256	53768	118832	129287	86232	121961	73056	52933	37512	55864	123049	56466	67441	58914	60831	39159	79344	34601		31386	218634
INOSINE (M+Na)+	115657	1635	188533			22550	25999	30573		19461	11677	59585	18927		40544		11141	14105	121521	125022	2837	9021	91083	1233	4550	3699	16553	7597	5284		5622			26023	3634	136677	61581	923	17944	68462	7331	38840	114101	161580	34225	52931	10445	425348	116600					50027		324689	3161	144827		8177	21598	59493	19230	3298	154298	52501			477511	23904	629831	28695	186487			2191	1938	54784	159229
ISO-BUTYRYLCARNITINE (*) (M+H)+	394895	206979	657815	254271	199969	33140	144335	368314	342918	243659	466754	131962	140599	517474	272911	656876	642097	143957	139262	168015	532247	36047	140840	407840	324517	253254	599060	154469	360657	299341	379451	192106	492674	578821	236113	374068	284262	633834	201868	350204	500814	66779	384097	237435	195154	169887	225400	229072	124344	255422	157250	658446	210395	130220	285010	458884	206012	262266	89773	255758	521815	133987	135598	185338	184284	120873	293947	349975	162367	118962	267708	193870	244051	176835	151802	116212	260575	120758	668512
ISOLEUCINE (M+H)+	32697553	18236635	36194683	35145901	36252748	3424212	28342374	30528638	37199851	27957574	34324777	27518909	33771549	31814022	28367072	33658483	33602588	33459856	31516622	34562564	27276551	3344053	35249482	32886367	32398228	26566324	26450127	31530229	38062560	33237664	26839712	30851428	34892776	38190683	29322023	37192670	33521820	36080338	29236982	36519069	33178467	27730149	28184098	31965335	32666706	32070109	28242560	31674712	34108760	33702664	26240894	30707620	33706458	25632920	29902328	33561739	27609612	36651367	31509055	23757802	40388309	18804173	33467758	25159606	28904858	31804251	20674448	34472342	34344105	6045865	29307902	36824273	34503106	29809853	28009935	29192634	35495473	29073831	34931117
ISOVALERYLCARNITINE (*) (M+H)+	251585	38549	238381	225631	87954	28187	72889	145924	214718	172709	93187	118795	146973	282309	166289	215867	202263	119388	202774	393679	134264	44619	199867	92609	170640	106618	218130	108310	282888	166130	133575	289419	180140	248872	185967	187519	260525	224981	159402	254995	218581	61915	92330	127814	179825	186509	112216	126894	125139	134490	124879	109510	119348	99771	218678	192444	284348	283163	51723	175279	282151	80687	161994	96686	294619	124361	54089	105679	163636	28589	84321	174182	290174	437616	129908	239509	132693	215476	211089
KYNURENINE (M+Na)+	17536	7660	25743		10989	3874	9612	12971	18776	15326	21932	9296	9185	20919	17471	20413	14724	13330	15461	19663	14026	2801	13895	16012	18102	16693	25814	13427	12665	17235	16212	15457	14832	28982	17404	21852	17733	16565	20482	16411	9719	8889	11794	10862	12494	6514	9490	5760	10367	7823	8639	3698	9626	10284	11935	7856	12015	12123	7487	5622	17183	12137	11495	11984	21505	17073		16064	24334	10309	28807	12839	20697	17744		13760		19433	19614
L-ARGININE (M+H)+		46869		19394		142037						18723	24197	28073		26157	21610		15897		23209	65904			18381		20008	24261		20962	15563		25272	23615				27850	17921	14954			26226			30335				31179	27708	34647		31421			31205	24587	99029			37795		46068			60555		20955	51612	20823			41514	32136	17464	16337		
LEUKOTRIENE B4 (M+H)+[-H2O]					10333	718			1143				104604		1257		26510	1795	71701			32038		15577	6171				3180									32354			58038	14312			46725		16240	31561			60568							9103	3467		41407			43199			3078							181808	17347				
L-HISTIDINE (M+H)+		12595			121502	25655	4588	15554	105053			5598		8250			5117				233416	180819		139765		1528		105367	7538				9343	2816	574485	132078	6223		7790	115076	6626	96444	96795		6916		37077	84804	110201	49147	80265				5442	154401	1773	6326		109086		6110	5566	5702		9511		475454		18604	116153			9712	96399	10809	63113	119282	
L-TRYPTOPHAN-15N2 [ISTD] (M+H)+	1136414	688841	1133269	1071353	1130627	289028	1145393	1176973	1177687	1159186	1133251	1155736	1136036	1102029	1158920	1158735	1156654	1124792	1145290	1146150	1114662	370013	1068582	1075648	1087025	1097428	1074695	1098538	1060646	1157702	1053528	1075368	1085968	1079227	1072716	1073126	1193630	1168199	1143458	1062373	1051162	854820	1039659	1040788	1034419	1141773	963713	1027062	1066165	1079778	1099484	1102768	1017670	928564	966301	986969	816571	964004	943427	989558	1193829	1244803	1042643	957553	1005962	982514	919001	991943	1078592	529555	1121264	1098250	1284803	980908	1041134	1026492	1082764	1222399	1157598
LYSINE (M+H)+	21233	17043	23866	25636	20591	28522	20608	13676	23304	19302	25646	16000	22546	24878	20633	25015	23358	24849	18081	16516	19732	20066	11041	28574	21725	19685	17100	17065	20135	25464	15697	21480	15959	25830	20053	19318	12401	18365	17653	13240	21402	20019	21166	25983	22845	19623	19236	25962	20607	20458	18907	18620	20304	23801	15904	22632	21519	19140	32185	20044	26326	18841	18939	24304	24617	25271	36839	29522	26515	23882	23684	23007	18596	29275	27154	26067	23881	28605	30425
METHIONINE (M+H)+		1147100	1712826	1638688	1304495	28386	1307006		1336452		1417397		176929			1486853	1446703	138637	199526	1563490	1051983	952933		1173396		1283657			1497003			1231260		1836534			1305752	1411326		1284040	1458065		1256670	1433152	1308602	1142488	1132547	1500656		1491225	1079383		1277861		1265432	1441918	1232153	1392218	162582	1996144	1925277	897066		943443	1432110	1468245	89079		1499420	1297812	1556912	1579102	1461756	282196		1529838		1132732	1273892
N(PAI)-METHYL-L-HISTIDINE (M+H)+		10181				25967	41353													3977	39852	21277	28565	55102	25621	31217	2095	11732	5538	46002		3927		8693	4715	36549			11802	15160	41398			4197				36167	6748	26883	8309		17573			49706		8772			3875		19263	4407			10033			13851		3351	26131		3828	4533	35129		30572
N6-(DELTA2-ISOPENTENYL)-ADENINE (M+Na)+	13369			27500	15685		16512		17835	24130	12346		21192	14932	17781	20767	25319		21260	33873	11943	7354	17417	17705	21950	29143	31163	9307	15641	24682		19881	19656	35131	18686	29598	23551	34025	31452	24984	25035	18642	35447		28274	17937	18136	32895	18535	34158	17735	23169	34186	22959	32761	34111	25450	33512	8035	35075	26615	21063	18133	18294	27048	39849		22463	18985	13842	25231	28290	17226		20173	13734	29046	21684	8292
N-ACETYL-DL-SERINE (M+H)+[-H2O]	194071	26528	194737	11109	266203	11668	145301	136150	47720	267986	259926		5778	225206	119172	144527		531707	543875	326772	32953	81425	448436	68254	31687	330229	21773	348162	476763	416612	425475		35927	16071		243700	398241	181328		21019	59945	82885	366600	359389	50592	452196		832878	353638		579710	340088	397454	166642	556077	557264	141847		711812	588870	541072	514987	148175	388067	559433	328979	742163	390207	70829	64985		60695	58051	29770	252815		291334	62359	42151
N-ACETYL-L-ALANINE (M+Na)+	95154	83720				29645		89143			97480	75522		101037				73456			91186	34596		85736				84668						42572	63211	93779	41113			101141	103210	87342	91811	65639				78005			77253	74537	239188		104718	110113	89241	30476	69931	46775		72806	66598	60113			79795	76171		40436	68468			78830	67622		89218		
OCTANOYLCARNITINE (*) (M+H)+	275189	493882	818985	314687	179106	48154	267219	377731	442737	288756	234559	147246	169483	297516	120343	213910	239604	162835	158744	262526	257429	132650	240877	208369	229967	368613	197333	358641	195748	136968	90491	364434	265496	376805	222330	150550	326142	118299	479205	678524	242030	240148	127373	109982	138548	182585	108538	135275	209071	268816	256265	746846	181396	66819	298156	149551	203561	116680	204493	254359	265843	211093	187489	58329	184198	216399	169640	24622	56741	9467	69789	201754	81460	106680	80404	122468	164505	115230	146474
OCTENOYLCARNITINE (*) M+	96361	21994	72597	56176	211877	43149	221496	43276	43386	81337	34469	73559	189187	146413	34955	22112	130851	80014	134002	68419	98127	40513	56396	67102	29079	262702	81461	44400	55860	22954	29892	19776	34780	24243	33030	23261	49148	76471	23120	75951	87935	92738	10093	49588	53985	129430	46338	35677	60784	31355	52667	120730	40094	43869	43429	38668	108991	48014	40916	38759	104303	90720	65440	35408	9863	39461	109657		43871	2645	24952	69227	54614	24220	25603	85353	54661	26693	128318
OLEIC ACID (M+Na)+	27643	29485	13218	10132	27612	28491	38962	28122	31375	11616	13282	34435	14317	31679	23351	17434	14020	35785	29385	15089	34511	39095	14773	35425	25350	17357	53918	20843	21024	13922	27322	18814	48151	59836	22739	21734	43976	44535	19376	44546	32837	34533	22209	27108	31527	32485	19872	32775	31292	13610	25835	9649	21649	25586	30913	21961	29082	22469	48811	14849	44632	37272	37960	31613	23567	36107	13331	39883	133427	10047	34137	52436	61807	32552	32089	35463	18484	40789	41567
ORNITHINE (M+H)+	9955	7860	7870	7281	8001	6575	9686	8736	9074	6097	9072	5162	8803	8938	7873	8147	6456	8942	10745	7882	9238	5212	3873	5881	6738	5851	5431	3518	4170	7149	7861	5631	6527	6820	5509	5491	5998	5664	6740	5410	9970	3825	8274	6677	6511	6420	8714	7370	6530	5370	5499	5308	8053	8362	5285	5030	6521	6038	9515	7835	8515	3920	4876	6124	6846	7928	11071	4806	10877	6872	8025	7930	6362	7315	5578	7362	10352	5812	11614
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+H)+				24241								-3507509															848									99721																												13358			79025										197140		60459
PIPECOLATE (M+H)+	9102	1161787	12335	762097	11665	452624	1938645	2244788	13185	185266	14397	10280	118462	454754	4295682	1556804	13326		14033	232186	388358	2595180	226608	15999	10689	10934	1080903	9610	111977	10495	203505	8287	7741	756527	226797	307139	1365560	1192324	7639	7340	9521	1861924	1065250	9287	7695	7804	157401	10123	9647	128814	566799	1321046	377348	244727	6326	773719	193425	603587	261364	8411	10846	190435	443405	606041	745729	357630	16086	660800	696378	1009823	10168	1016706	1207553	879774	14246	11998	958113	221092	837336
PROGESTERONE (M+H)+	2212	2911	5650	3748	4261			5332	2159	5099	4587	2249	4356	4596	5317	3034	5713	5184	4520	4300	5788	1384	4765	5800	4514	5448	4978	2569	4467	1542	5110	2265	1518	4929	3079		2121	5971	2547	5307	2546	3369	3894	3226	4524	4660	2657	5482	5776	5104	2301	2800	4853	4077	4947	5074	1544	2879		5407	5049	8193	5056	3738	5349	3429	3823	2302	5624	2011	4211	2260	5613	3747	4332	3695	5305	5446	5048
PROPIONYLCARNITINE (*) (M+H)+	1976696	426667	908842	913371	314966	83425	346271	1021964	843383	1999345	539205	294231	344187	1086868	909385	1180287	499984		242973	807967	787370	136018	335795	670601	595846	443642	324377	341430	476475	337879	1021484	498425	766001	998992	461061	1130719	489290	889198	502010	868404	401773	587349	622469	656584	371090	446020	386936	239099	143854	457647	355434	933130	626674	263639	529909	331628	426209	381323		285940	709234	369797	231318	83805		129643		10756		4967			144719	242624	21603	209048	168133	108767	257881
SARCOSINE (M+H)+	25327	4252			12153	8318	19228		8897	15812	7150		35952		7452		12795	20340			26279	9506		8195	10277	13545	9919		22141	13870							6519		8200	15096		5731		21999		8954	18442					5900				20828	16156	13394	3669	16771		25104		25297		10932	28390	11373		3986					18490			5700	18363
SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+	563882	134069	1072539	2599468	5299286	721045	1481053	1256511	752576	938957	1393414	2142468	1696904	952706	1044415	1710366	1133601	1911279	2246655	886659	1913722	595727	6328283	1831096	95863	994853	2505578	1512868	1592964	2562989	1395169	945759	1187957	28739	1713678	1446203	2047583	1607507	1863330	1211941	1935029	1100409	1583675	1066829	1521754	1536882	2040297	2123465	2248688	1732291	846854	891808	139345	1443985	1715428	1531078	1224401	1474247	397882	2253462	1118707	1371341	1546810	1887482	1771887	962671	61721	1605537	2219705	179566	2901613	1358486	2730650	2120707	1377370	1007464	8818189	1917533	1634081
STEAROYLCARNITINE (*) (M+H)+	23101		45314	35405	33885	11058	23586	155741	25890	29422	18391	15285	25493	20443	16366	15830	19217	12559	12243	19991	12341	15661	30754	23211	27609	25684	34330	38617	20158	88435	23751	20482	19660	21636	28746	22904	25011	20928	25434	28595	20728	17792	19243	15206	18428	19868	25135	71837	90193	25278	34195	18368	22129	13834	19856	23552	22987	15584	19008	25970	25717	26676	18860	20866	16887	17587	13683	11565	16282	13424	21749	15105	15036	16792	16220	17072	30083	15179	19232
TETRADECENOYLCARNITINE (*) M+	12807	93953	33110	17126	23501	3675	28973	27633	20319	20981	26241			12276	9927	13200	9615	1395		19671	8731	7596	22228	7878	13781	24992	28323	27016	14787	61869	3061	13420		25632	11769	5391	11121		26386	17752	5551	12176	4098		9052	8049	12190	9345	48081	12226	12549	15598	10375	2143	31015	131044	16125		9846	118108	80746	120772	76257	26330	51958	42236	29814	1839	5934		6737	19650	5179	8587	2746	1367	12772	2516	10262
THEOBROMINE (M+H)+	145741	299649	693703	290033	244174	73384	129643	187165	143570	191624	282616	126040	92043	287814	233465	138092	186067	99783	118856	263832			396943	45357	194585	96796	127676	181596		224747	296105	175219	255126	236157	384860	106993	345533	88345	242750	86053	160818	203247	110969	200879	358532	91018		76472	87299	168411	193606	240436	392966	197802	63434	221522	189276	164051	100013	54904	632633	196069	399032	165054	351376	70200	190085	70977	94362		169217	110011		142498	204290	121351	152575	213993	217944
THEOPHYLLINE (M+H)+	793767	234923	926243	296290	685667	193810	442460	82259	400401	390819	203000	282066	198879	577036	570110	381721	458301	222972	248256	485813			555949	88673	307230	180192	193723	198165	16193	116817	73553	120672	54730	400307	13162	46977	208129	140022	86815	157783	292745	360907	42596	409969	156158	124553	29040	157886	119698	185266	338359	224399	338796	52309	143410	60775	61423	388995	52480	18069	50250	104548	156902	90513	120276	42011	64232	322921	48883	2116	101188	424978		107146	119661	82615	810440	163856	285387
THEOPHYLLINE (M+Na)+	255238	391029	296802	149075	302488	115244	219460	235753	253347	218370	475492	213108	179384	238697	280118	148667	230216		84732	330089		5814	472520	130719	365994	171079	225435	328425	104427	219758	334068	162684	260483	224473	82473	270025	171873	157282	358218	110555	204918	249813	194514	220261	501989	126370	89966	133306	118277	162864	197488	182290	222401	213834	110922	210586	243422	209289	124108	99510	176116	300103	424363	134786	239666	103753	53810	84424	103984	16266	193413	116877		110974	131225		124656	152820	206532
THYROXINE (M+H)+	10910	9574	14550	12385	14522	2760	11438	14803	10908	13332	13543	13113	11769	15554	15451	14649	11162	8934	8984	11072	12525	3643	11286	12807	13697	14914	17697	13336	9864	12698	12838	11138	14187	8607	8900	13633	12354	11778	18347	14236	10547	10332	10164	7612	12716	11579	11153	10653	11821	10549	11831	11358	14984	8310	11584	11332	7671	13468	8067	15940	9075	18078	12825	12791	8987	14274	2798	11982	12871	6775	16954	10460	11673	10208	11568	7345	11903	11352	6603
TRIMETHYLAMINE (M+H)+	4956	3647	3737	2561	919		3124	4700	4534	2746		3666		916	4477	1738	1833	2937		4076		1768		1731	1292	1720	4510		2266	4475	3710	4041				10295	1755	1844			7638	8621		1796	6618	11133	8115	6833			1157					3365	8318	6585	6317		11542	2457	5387	5236		6233			7080	1482	5269	5459	5739	4466			3939	4371	
TRYPTOPHAN (M+H)+	9739989	4191954	11742931	10729347	7191621	2011886	7240998	7630755	9250980	9275946	9062559	6864111	7329712	9492528	8833908	7987063	9120742	6468017	6464840	9515080	6652162	2840627	9094613	8220067	8565765	7987958	7907796	6607803	8213346	9860143	9321856	8955014	8832174	10420403	9700226	12232244	9802634	9366106	8725587	9894626	8901576	6969359	8132790	9402118	8250551	7296856	7043500	7427885	7566318	8184264	7069137	9454007	10597964	8241711	10282374	7127337	8507810	8957756	6741464	12003280	12760802	6243300	9082321	5758104	8588320	8996968	5850244	7886089	10501017	4868980	7541372	9939789	11768688	7059068	6275295	6550628	8927200	7806658	8326630
TRYPTOPHAN (M+Na)+	678274	311809	838953	780169	520682	145901	548890	581617	659304	646822	629797	489089	475629	627877	605690	545555	608823	383994	434981	616192	440388	196835	575783	542513	590329	564349	576278	500210	609543	716680	707855	704446	697026	829181	804802	994945	812690	785567	726748	824769	658474	506194	588655	657852	559068	528514	505747	526291	544718	593757	518912	658199	722643	573221	714941	510564	644575	695586	404509	885428	955106	531333	705971	461602	619473	642318	300638	641323	818572	382173	600894	801040	939975	507478	486698	515473	648687	599140	595716
TYROSINE (M+H)+	4170556	5013402	5133538	5266161	3957666	1948672	4185730	3136854	5311009	3745297	4598965	3813590	3488288	4340276	4672159	4411572	4183076	3814964	3581953	5257739	3647351	2612634	4290659	3674214	4238544	3886937	3617812	2968710	5613387	2805744	3120995	4179697	4173783	8281757	6055289	5713015	3579750	4612125	6773664	3175014	3311591	6410760	3551290	5819267	4322465	3832389	4057174	3538186	4259936	4418743	3758113	4016439	5540105	3330638	4678339	4088759	4097262	4736619	3771195	5041226	4450521	2475554	4077430	3475103	6149965	5204642	3773011	4082563	3096922	4292744	5047250	3981494	3706793	3710237	5731893	3122968	5879604	3286509	5290171
TYROSINE (M+Na)+		50113	69362	69166			53676		78182			63937		57857			85823	78029	74086	92027				100221									90463		79495	110152	72576		106066	83155	52220	88649		59799	48359			47521				64484					82618			44362					96804	76577	61719			33400	59445	78586	80315	37955	46181	54392	94682	45440	59895
URATE (M+H)+	1881182	1628343	2508203	1779652	1533205	1481621	1847172	1395794	1748826	1504707	2386736	929457	1634890	1702718	2119985	1458794	1710119	1243267	1438673	1545518	1246665	1838356	957535	1491807	1342314	1289669	1821404	1338729	1601543	1452876	1260391	1543676	1857494	1699378	1540223	1600641	1402706	1325055	1582025	1962686	1438385	1821675	1581317	1692178	1398112	1553725	1115857	1266117	1395466	1482445	1206136	1540224	1222348	1458637	1112009	1496239	1116922	1577201	1220721	670238	1970066	816406	1255853	991775	1852643	2228983	1033902	1543641	2160568	2100683	2637388	2140396	1494981	1409528	1038572	1363238	1193298	1807407	2136522
URSODIOL (M+Na)+	74472	4544	65541	37731	51081		96933	75234	79977	20015	30220	45351	59791		77734	398209	23814	240156	270527	91304	153153	6742	38872		50718	74582	26300	49981	56088	57770	83080	6062	10542	34601	36875	192479	50765	291693	99086	99452	66206	29875	92656	20815	342722	21037	106810	30304	79057	18955	56099	98912	139391	36913	30433	95679	49256	8812		141242	204101		51045	67225	37346	12113	75032	8262	95506	25146	358959	25988	78787	42379	34821	96567	45045	23441	19499
VALINE (M+H)+	2284787	2140615	2548615	2841454	2599530	2846132	2272065	2141577	2430983	2157135	2454277	2122796	2678057	2338760	2031245	2853369	2495022	2584413	2519452	2333401	2038691	3472195	4049851	2971528	3796310	2972154	3075013	3861951	4178020	3929941	4619080	5961329	6739084	4730450	4678461	4638171	3718626	4666805	3646317	4582702	4052337	3943995	3052044	3518504	3351461	3585977	3608031	3729112	4222295	3729234	5765178	3780293	3593585	2830384	3263570	3574619	2870798	3495769	2857060	1865405	3104180	1816736	3018761	2034617	2216729	2510308	1755976	2703049	2269694	2967987	1959537	2539202	2145274	2480880	2201496	2246306	2500734	2051563	2853042
ZEATIN [ISTD] (M+H)+	1648078	1090517	1607792	1671666	1637959	467665	1689412	1720628	1743939	1709939	1712164	1735243	1721822	1673997	1698268	1757251	1724873	1665032	1751644	1693320	1699767	591278	1589267	1584843	1619654	1627224	1563178	1588259	1603965	1696619	1577622	1621690	1633732	1671617	1649678	1650661	1617999	1722702	1757961	1820759	1575125	1337905	1605248	1667063	1558188	1697340	1541400	1563181	1636591	1677064	1648593	1733089	1620363	1401662	1477995	1463011	1435349	1422986	1302220	1512818	1530793	1808113	1522275	1514296	1427662	1362164	1194168	1461651	1547320	807424	1526005	1547459	1827110	1381526	1522062	1490992	1500898	1750838	1625448
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	moverz_quant	ri	ri_type	pubchem_id	inchi_key	kegg_id	other_id	other_id_type	id_confidence
1,3-DIELAIDIN (M+Na)+	620.5386	26.721262	Time, min	5316908	DRAWQKGUORNASA-XPWSMXQVSA-N				2A
16:0 LYSO PC (M+H)+	495.3331	22.24472	Time, min	460602	ASWBNKHCZGQVJV-HSZRJFAPSA-N				2A
16:0 LYSO PC (M+Na)+	495.3335	22.260456	Time, min	460602	ASWBNKHCZGQVJV-HSZRJFAPSA-N				2A
1-METHYLADENOSINE (M+H)+	281.1119	3.0134337	Time, min	27476	GFYLSDSUCHVORB-IOSLPCCCSA-N				2A
1-METHYLXANTHINE (M+H)+	166.0486	2.5263476	Time, min	80220	MVOYJPOZRLFTCP-UHFFFAOYSA-N				2A
1-METHYLXANTHINE (M+Na)+	166.0502	2.561711	Time, min	80220	MVOYJPOZRLFTCP-UHFFFAOYSA-N				2A
1-OLEOYL-RAC-GLYCEROL (M+Na)+	356.2931	22.738407	Time, min	5283468	RZRNAYUHWVFMIP-KTKRTIGZSA-N				2A
2-METHYLPROPANAL OXIME (M+H)+[-H2O]	87.0687	0.7092888	Time, min	9023	SYJPAKDNFZLSMV-UHFFFAOYSA-N				2A
3-AMINOISOBUTANOATE (M+H)+[-H2O]	103.0634	1.765289	Time, min	64956	QCHPKSFMDHPSNR-UHFFFAOYSA-N				2A
3BETA-HYDROXYANDROST-5-EN-17-ONE (M+Na)+	288.2092	17.333021	Time, min	5881	FMGSKLZLMKYGDP-USOAJAOKSA-N				2A
3-HYDROXYLAUROYLCARNITINE (*) (M+H)+	359.2655	16.21925	Time, min	71464535	ULWDPUHFMOBGFJ-UHFFFAOYSA-N				2A
3-METHOXYTYROSINE (M+H)+	211.0839	2.0431068	Time, min	9307	PFDUUKDQEHURQC-ZETCQYMHSA-N				2A
5-AMINOPENTANOATE (M+H)+	117.079	0.7299094	Time, min	138	JJMDCOVWQOJGCB-UHFFFAOYSA-N				2A
ACETAMINOPHEN (TN TYLENOL) (M+Na)+	151.0632	2.9772375	Time, min	1983	RZVAJINKPMORJF-UHFFFAOYSA-N				2A
AZELAIC ACID (M+Na)+	188.1056	10.755813	Time, min	2266	BDJRBEYXGGNYIS-UHFFFAOYSA-N				2A
BILIVERDIN (M+H)+	582.2483	18.407467	Time, min	5280353	RCNSAJSGRJSBKK-NSQVQWHSSA-N				2A
BIS(2-ETHYLHEXYL)PHTHALATE (M+H)+	390.279	23.126707	Time, min	8343	BJQHLKABXJIVAM-UHFFFAOYSA-N				2A
BUTYRYLCARNITINE (*) (M+H)+	231.1468	2.936159	Time, min	213144	QWYFHHGCZUCMBN-SECBINFHSA-N				2A
CAFFEINE (M+H)+	194.0814	5.9329166	Time, min	2519	RYYVLZVUVIJVGH-UHFFFAOYSA-N				2A
CARNITINE (M+H)+	161.1049	0.670246	Time, min	10917	PHIQHXFUZVPYII-ZCFIWIBFSA-N				2A
CORTISOL (M+H)+	362.2084	13.828744	Time, min	5754	JYGXADMDTFJGBT-VWUMJDOOSA-N				2A
CORTISONE (M+H)+	360.1926	13.409466	Time, min	222786	MFYSYFVPBJMHGN-ZPOLXVRWSA-N				2A
DECANOYLCARNITINE (*) (M+H)+	315.2411	15.384024	Time, min	11953821	LZOSYCMHQXPBFU-OAHLLOKOSA-N				2A
DECENOYLCARNITINE (*) (M+H)+	313.225	13.895902	Time, min	57357170	OQWOHRPOYAVIOK-UHFFFAOYSA-N				2A
DEOXYCHOLIC ACID (M+Na)+	392.2926	21.709497	Time, min	222528	KXGVEGMKQFWNSR-LLQZFEROSA-N				2A
DODECENOYLCARNITINE (*) II M+	342.2637	16.782574	Time, min	53481671	JEOZLTJHDSKQIT-CLVCIHKQSA-N				2A
EDTA (M+Na)+	292.0901	1.1380423	Time, min	6049	KCXVZYZYPLLWCC-UHFFFAOYSA-N				2A
ELAIDIC ACID (M+H)+	282.2559	22.951698	Time, min	637517	ZQPPMHVWECSIRJ-MDZDMXLPSA-N				2A
ELAIDIC ACID (M+Na)+	282.2577	22.852907	Time, min	637517	ZQPPMHVWECSIRJ-MDZDMXLPSA-N				2A
EPIBRASSINOLIDE [ISTD] (M+H)+	480.3459	19.837307	Time, min	3239	IXVMHGVQKLDRKH-UHFFFAOYSA-N				2A
ERYTHRITOL (M+Na)+	122.057	0.70112467	Time, min	222285	UNXHWFMMPAWVPI-ZXZARUISSA-N				2A
GIBBERELLIC ACID [ISTD] (M+Na)+	346.1425	8.524768	Time, min	6466	IXORZMNAPKEEDV-OBDJNFEBSA-N				2A
GLUTAMATE (M+H)+[-H2O]	147.0531	0.68773997	Time, min	33032	WHUUTDBJXJRKMK-VKHMYHEASA-N				2A
GLYCOCHENODEOXYCHOLATE (M+H)+	449.3126	20.661718	Time, min	9548796	GHCZAUBVMUEKKP-GYPHWSFCSA-M				2A
GLYCOCHENODEOXYCHOLATE (M+H)+[-H2O]	449.3128	20.332409	Time, min	9548796	GHCZAUBVMUEKKP-GYPHWSFCSA-M				2A
GLYCOCHENODEOXYCHOLATE (M+Na)+	449.3143	20.29396	Time, min	9548796	GHCZAUBVMUEKKP-GYPHWSFCSA-M				2A
GLYCOCHOLATE (M+H)+	465.3084	18.890583	Time, min	10140	RFDAIACWWDREDC-FRVQLJSFSA-N				2A
HEXANOYLCARNITINE (*) M+	260.1863	7.123601	Time, min	3246939	VVPRQWTYSNDTEA-LLVKDONJSA-O				2A
HIPPURATE (M+H)+	179.0592	4.8040724	Time, min	464	QIAFMBKCNZACKA-UHFFFAOYSA-N				2A
HYPOXANTHINE (M+H)+	136.0398	1.1414915	Time, min	790	FDGQSTZJBFJUBT-UHFFFAOYSA-N				2A
INDOLE-3-ACETATE (M+H)+	175.0636	8.422981	Time, min	802	SEOVTRFCIGRIMH-UHFFFAOYSA-N				2A
INOSINE (M+Na)+	268.0812	1.8421109	Time, min	6021	UGQMRVRMYYASKQ-KQYNXXCUSA-N				2A
ISO-BUTYRYLCARNITINE (*) (M+H)+	231.1467	2.851855	Time, min	168379	LRCNOZRCYBNMEP-SECBINFHSA-N				2A
ISOLEUCINE (M+H)+	131.0946	1.5844593	Time, min	6306	AGPKZVBTJJNPAG-WHFBIAKZSA-N				2A
ISOVALERYLCARNITINE (*) (M+H)+	245.1626	4.635372	Time, min	169235	IGQBPDJNUXPEMT-SNVBAGLBSA-N				2A
KYNURENINE (M+Na)+	208.0846	2.2267635	Time, min	161166	YGPSJZOEDVAXAB-QMMMGPOBSA-N				2A
L-ARGININE (M+H)+	174.1103	0.6443795	Time, min	6322	ODKSFYDXXFIFQN-BYPYZUCNSA-N				2A
LEUKOTRIENE B4 (M+H)+[-H2O]	336.2275	20.800774	Time, min	5280492	VNYSSYRCGWBHLG-AMOLWHMGSA-N				2A
L-HISTIDINE (M+H)+	155.068	0.72844744	Time, min	6274	HNDVDQJCIGZPNO-YFKPBYRVSA-N				2A
L-TRYPTOPHAN-15N2 [ISTD] (M+H)+	206.0852	3.6639278	Time, min	16217285	QIVBCDIJIAJPQS-BGQAPUEUSA-N				2A
LYSINE (M+H)+	146.105	0.56587577	Time, min	5962	KDXKERNSBIXSRK-YFKPBYRVSA-N				2A
METHIONINE (M+H)+	149.0508	1.0189835	Time, min	6137	FFEARJCKVFRZRR-BYPYZUCNSA-N				2A
N(PAI)-METHYL-L-HISTIDINE (M+H)+	169.084	0.6915795	Time, min	64969	JDHILDINMRGULE-LURJTMIESA-N				2A
N6-(DELTA2-ISOPENTENYL)-ADENINE (M+Na)+	203.1181	7.541018	Time, min	92180	HYVABZIGRDEKCD-UHFFFAOYSA-N				2A
N-ACETYL-DL-SERINE (M+H)+[-H2O]	147.0531	0.7982904	Time, min	65249	JJIHLJJYMXLCOY-BYPYZUCNSA-N				2A
N-ACETYL-L-ALANINE (M+Na)+	131.0571	1.4224501	Time, min	88064	KTHDTJVBEPMMGL-VKHMYHEASA-N				2A
OCTANOYLCARNITINE (*) (M+H)+	287.2098	11.846589	Time, min	123701	CXTATJFJDMJMIY-UHFFFAOYSA-N				2A
OCTENOYLCARNITINE (*) M+	286.2021	9.587797	Time, min	71464472	LOSHAHDSFZXVCT-MDZDMXLPSA-N				2A
OLEIC ACID (M+Na)+	282.2562	22.548971	Time, min	445639	ZQPPMHVWECSIRJ-KTKRTIGZSA-N				2A
ORNITHINE (M+H)+	132.0899	0.56728035	Time, min	6262	AHLPHDHHMVZTML-BYPYZUCNSA-N				2A
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+H)+	327.0953	2.2816138	Time, min	83944	IPROLSVTVHAQLE-BYNIDDHOSA-N				2A
PIPECOLATE (M+H)+	129.0787	0.76563585	Time, min	849	HXEACLLIILLPRG-UHFFFAOYSA-N				2A
PROGESTERONE (M+H)+	314.2221	19.762758	Time, min	5994	RJKFOVLPORLFTN-LEKSSAKUSA-N				2A
PROPIONYLCARNITINE (*) (M+H)+	217.1306	1.6788884	Time, min	107738	UFAHZIUFPNSHSL-UHFFFAOYSA-N				2A
SARCOSINE (M+H)+	89.0472	0.69874954	Time, min	1088	FSYKKLYZXJSNPZ-UHFFFAOYSA-N				2A
SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+	257.1025	0.7337633	Time, min	439285	SUHOQUVVVLNYQR-MRVPVSSYSA-O				2A
STEAROYLCARNITINE (*) (M+H)+	427.3655	21.9188	Time, min	52922056	FNPHNLNTJNMAEE-HSZRJFAPSA-N				2A
TETRADECENOYLCARNITINE (*) M+	370.2942	18.999767	Time, min	22833575	NNCBVXBBLABOCB-SEYXRHQNSA-N				2A
THEOBROMINE (M+H)+	180.065	3.5218506	Time, min	5429	YAPQBXQYLJRXSA-UHFFFAOYSA-N				2A
THEOPHYLLINE (M+H)+	180.065	4.348543	Time, min	2153	ZFXYFBGIUFBOJW-UHFFFAOYSA-N				2A
THEOPHYLLINE (M+Na)+	180.0648	4.4562693	Time, min	2153	ZFXYFBGIUFBOJW-UHFFFAOYSA-N				2A
THYROXINE (M+H)+	776.6862	16.244997	Time, min	5819	XUIIKFGFIJCVMT-LBPRGKRZSA-N				2A
TRIMETHYLAMINE (M+H)+	59.0733	0.68733263	Time, min	1146	GETQZCLCWQTVFV-UHFFFAOYSA-N				2A
TRYPTOPHAN (M+H)+	204.089	3.6637251	Time, min	6305	QIVBCDIJIAJPQS-VIFPVBQESA-N				2A
TRYPTOPHAN (M+Na)+	204.089	3.6610398	Time, min	6305	QIVBCDIJIAJPQS-VIFPVBQESA-N				2A
TYROSINE (M+H)+	181.0736	1.3626505	Time, min	6057	OUYCCCASQSFEME-QMMMGPOBSA-N				2A
TYROSINE (M+Na)+	181.0725	1.3578354	Time, min	6057	OUYCCCASQSFEME-QMMMGPOBSA-N				2A
URATE (M+H)+	168.028	1.0591782	Time, min	1175	LEHOTFFKMJEONL-UHFFFAOYSA-N				2A
URSODIOL (M+Na)+	392.2925	21.714737	Time, min	31401	RUDATBOHQWOJDD-UZVSRGJWSA-N				2A
VALINE (M+H)+	117.0792	0.91693157	Time, min	6287	KZSNJWFQEVHDMF-BYPYZUCNSA-N				2A
ZEATIN [ISTD] (M+H)+	219.1124	3.9166963	Time, min	449093	UZKQTCBAMSWPJD-FARCUNLSSA-N				2A
METABOLITES_END
#END