#METABOLOMICS WORKBENCH araskind_20170619_134736 DATATRACK_ID:1029 STUDY_ID:ST000726 ANALYSIS_ID:AN001139 PROJECT_ID:PR000523
VERSION             	1
CREATED_ON             	July 2, 2017, 10:10 pm
#PROJECT
PR:PROJECT_TITLE                 	Melanie Green Polycystic Ovarian Syndrome (PCOS) Metabolomics
PR:PROJECT_TYPE                  	MS analysis
PR:PROJECT_SUMMARY               	Untargeted Metabolomics Study 6530 PCOS
PR:INSTITUTE                     	Children's Hospital Colorado
PR:DEPARTMENT                    	Pediatric Endocrinology
PR:LABORATORY                    	Green Lab
PR:LAST_NAME                     	Green
PR:FIRST_NAME                    	Melanie
PR:ADDRESS                       	Aurora, CO
PR:EMAIL                         	Melanie.Green@childrenscolorado.org
PR:PHONE                         	720-777-5743
#STUDY
ST:STUDY_TITLE                   	Polycystic Ovarian Syndrome(PCOS) metabolomics
ST:STUDY_TYPE                    	MS analysis
ST:STUDY_SUMMARY                 	We intend to analyze 89 samples for Untargeted Metabolomics on patients with and
ST:STUDY_SUMMARY                 	without Polycystic Ovarian Syndrome(PCOS). Blood is drawn from patients at four
ST:STUDY_SUMMARY                 	different time points; 1st) 0 Timepoint at clamp 2nd) 270 Timepoint at clamp
ST:STUDY_SUMMARY                 	3rd) 0 Timepoint at OGTT and 4th) 120 Timepoint at OGTT (a couple of samples
ST:STUDY_SUMMARY                 	were missing 120, but we included a 30 min sample and a 90 min sample and for
ST:STUDY_SUMMARY                 	some subjects OGTT samples are not included but not listed here). All samples
ST:STUDY_SUMMARY                 	are drawn in EDTA tubes at the Children's Hospital of Colorado. Collected blood
ST:STUDY_SUMMARY                 	is processed and frozen immediately at -80 degrees celcius.
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                    	15
ST:TOTAL_SUBJECTS                	24
#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           	SU0017985	S00028073	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0017985	S00028074	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	
SUBJECT_SAMPLE_FACTORS           	SU0017985	S00028075	AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0017985	S00028076	AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120	
SUBJECT_SAMPLE_FACTORS           	SU0017989	S00028077	AGE:12 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0017989	S00028078	AGE:12 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	
SUBJECT_SAMPLE_FACTORS           	SU0017989	S00028079	AGE:12 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0017995	S00028080	AGE:12 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0017995	S00028081	AGE:12 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	
SUBJECT_SAMPLE_FACTORS           	SU0017995	S00028082	AGE:12 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0017995	S00028083	AGE:12 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120	
SUBJECT_SAMPLE_FACTORS           	SU0017999	S00028084	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0017999	S00028085	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	
SUBJECT_SAMPLE_FACTORS           	SU0017999	S00028086	AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0017999	S00028087	AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120	
SUBJECT_SAMPLE_FACTORS           	SU0018000	S00028088	AGE:16 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018000	S00028089	AGE:16 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	
SUBJECT_SAMPLE_FACTORS           	SU0018000	S00028090	AGE:16 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018000	S00028091	AGE:16 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120	
SUBJECT_SAMPLE_FACTORS           	SU0018004	S00028092	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018004	S00028093	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	
SUBJECT_SAMPLE_FACTORS           	SU0018004	S00028094	AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018004	S00028095	AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:30	
SUBJECT_SAMPLE_FACTORS           	SU0018008	S00028096	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018008	S00028097	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	
SUBJECT_SAMPLE_FACTORS           	SU0018008	S00028098	AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018008	S00028099	AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120	
SUBJECT_SAMPLE_FACTORS           	SU0018012	S00028100	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018012	S00028101	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	
SUBJECT_SAMPLE_FACTORS           	SU0018012	S00028102	AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018012	S00028103	AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120	
SUBJECT_SAMPLE_FACTORS           	SU0018016	S00028104	AGE:17 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018016	S00028105	AGE:17 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	
SUBJECT_SAMPLE_FACTORS           	SU0018016	S00028106	AGE:17 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018016	S00028107	AGE:17 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120	
SUBJECT_SAMPLE_FACTORS           	SU0018020	S00028108	AGE:14 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018020	S00028109	AGE:14 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	
SUBJECT_SAMPLE_FACTORS           	SU0018022	S00028110	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018022	S00028111	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	
SUBJECT_SAMPLE_FACTORS           	SU0018024	S00028112	AGE:16 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018024	S00028113	AGE:16 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	
SUBJECT_SAMPLE_FACTORS           	SU0018024	S00028114	AGE:16 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018024	S00028115	AGE:16 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120	
SUBJECT_SAMPLE_FACTORS           	SU0018028	S00028116	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018028	S00028117	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	
SUBJECT_SAMPLE_FACTORS           	SU0018028	S00028118	AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018028	S00028119	AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120	
SUBJECT_SAMPLE_FACTORS           	SU0018032	S00028120	AGE:16 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018032	S00028121	AGE:16 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	
SUBJECT_SAMPLE_FACTORS           	SU0018032	S00028122	AGE:16 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018032	S00028123	AGE:16 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120	
SUBJECT_SAMPLE_FACTORS           	SU0018036	S00028124	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018036	S00028125	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	
SUBJECT_SAMPLE_FACTORS           	SU0018036	S00028126	AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018036	S00028127	AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120	
SUBJECT_SAMPLE_FACTORS           	SU0018040	S00028128	AGE:12 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018040	S00028129	AGE:12 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	
SUBJECT_SAMPLE_FACTORS           	SU0018040	S00028130	AGE:12 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018040	S00028131	AGE:12 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120	
SUBJECT_SAMPLE_FACTORS           	SU0018044	S00028132	AGE:13 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018044	S00028133	AGE:13 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	
SUBJECT_SAMPLE_FACTORS           	SU0018044	S00028134	AGE:13 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018044	S00028135	AGE:13 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120	
SUBJECT_SAMPLE_FACTORS           	SU0018048	S00028136	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018048	S00028137	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	
SUBJECT_SAMPLE_FACTORS           	SU0018048	S00028138	AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018048	S00028139	AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:90	
SUBJECT_SAMPLE_FACTORS           	SU0018052	S00028140	AGE:15 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018052	S00028141	AGE:15 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:270	
SUBJECT_SAMPLE_FACTORS           	SU0018054	S00028142	AGE:13 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018054	S00028143	AGE:13 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:270	
SUBJECT_SAMPLE_FACTORS           	SU0018054	S00028144	AGE:13 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018054	S00028145	AGE:13 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:120	
SUBJECT_SAMPLE_FACTORS           	SU0018058	S00028146	AGE:12 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018058	S00028147	AGE:12 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:270	
SUBJECT_SAMPLE_FACTORS           	SU0018058	S00028148	AGE:12 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018058	S00028149	AGE:12 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:120	
SUBJECT_SAMPLE_FACTORS           	SU0018062	S00028150	AGE:14 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018062	S00028151	AGE:14 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:270	
SUBJECT_SAMPLE_FACTORS           	SU0018062	S00028152	AGE:14 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018062	S00028153	AGE:14 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:120	
SUBJECT_SAMPLE_FACTORS           	SU0018066	S00028154	AGE:12 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018066	S00028155	AGE:12 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:270	
SUBJECT_SAMPLE_FACTORS           	SU0018066	S00028156	AGE:12 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018066	S00028157	AGE:12 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:120	
SUBJECT_SAMPLE_FACTORS           	SU0018070	S00028158	AGE:13 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018070	S00028159	AGE:13 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:270	
SUBJECT_SAMPLE_FACTORS           	SU0018070	S00028160	AGE:13 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:-	
SUBJECT_SAMPLE_FACTORS           	SU0018070	S00028161	AGE:13 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:120	
#COLLECTION
CO:COLLECTION_SUMMARY            	-
#TREATMENT
TR:TREATMENT_SUMMARY              	-
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY             	-
SP:SAMPLEPREP_PROTOCOL_FILENAME   	A003 - Untargeted Metabolomics.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Agilent
CH:COLUMN_NAME                   	Waters Acquity HSS T3 (50 x 2.1mm, 1.8um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:ANALYSIS_PROTOCOL_FILE        	A003 - Untargeted Metabolomics.pdf
#MS
MS:MS_COMMENTS                   	-
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         	peak area normalized
MS_METABOLITE_DATA_START
Samples	S00028073	S00028074	S00028075	S00028076	S00028077	S00028078	S00028079	S00028080	S00028081	S00028082	S00028083	S00028084	S00028085	S00028086	S00028087	S00028088	S00028089	S00028090	S00028091	S00028092	S00028093	S00028094	S00028095	S00028096	S00028097	S00028098	S00028099	S00028100	S00028101	S00028102	S00028103	S00028104	S00028105	S00028106	S00028107	S00028108	S00028109	S00028110	S00028111	S00028112	S00028113	S00028114	S00028115	S00028116	S00028117	S00028118	S00028119	S00028120	S00028121	S00028122	S00028123	S00028124	S00028125	S00028126	S00028127	S00028128	S00028129	S00028130	S00028131	S00028132	S00028133	S00028134	S00028135	S00028136	S00028137	S00028138	S00028139	S00028140	S00028141	S00028142	S00028143	S00028144	S00028145	S00028146	S00028147	S00028148	S00028149	S00028150	S00028151	S00028152	S00028153	S00028154	S00028155	S00028156	S00028157	S00028158	S00028159	S00028160	S00028161
Factors	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:-	AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120	AGE:12 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	AGE:12 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	AGE:12 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:-	AGE:12 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	AGE:12 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	AGE:12 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:-	AGE:12 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:-	AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120	AGE:16 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	AGE:16 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	AGE:16 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:-	AGE:16 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:-	AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:30	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:-	AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:-	AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120	AGE:17 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	AGE:17 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	AGE:17 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:-	AGE:17 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120	AGE:14 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	AGE:14 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	AGE:16 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	AGE:16 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	AGE:16 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:-	AGE:16 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:-	AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120	AGE:16 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	AGE:16 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	AGE:16 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:-	AGE:16 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:-	AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120	AGE:12 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	AGE:12 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	AGE:12 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:-	AGE:12 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120	AGE:13 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	AGE:13 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	AGE:13 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:-	AGE:13 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:-	AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270	AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:-	AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:90	AGE:15 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:-	AGE:15 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:270	AGE:13 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:-	AGE:13 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:270	AGE:13 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:-	AGE:13 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:120	AGE:12 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:-	AGE:12 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:270	AGE:12 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:-	AGE:12 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:120	AGE:14 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:-	AGE:14 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:270	AGE:14 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:-	AGE:14 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:120	AGE:12 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:-	AGE:12 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:270	AGE:12 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:-	AGE:12 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:120	AGE:13 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:-	AGE:13 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:270	AGE:13 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:-	AGE:13 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:120
1-METHYLADENOSINE (M+H)+	7306	8882	15487	14771	7918	6826		7264	8210	14116	11744	8150	6406	11217	11551	7243	6679	11041	10817	5977	6975	6302	8519	7932	7012	9750	12007	6234	8140	7669	8915	5461	5847	7157	5953	9039	8720	5613	5345	6929	6342	6934	8136	5270	6115	7133	6726	6875	7439	8654	8273	7257	8018	5317	7272	12836	14074	1950	13971	7543	8659	7816	8152	7592	3492	8376	6852	7022	7499	9036	8010	5384	6874	5224	5442	5684	5645	6991	5502	5906	5043	5551	5765	4690	4361	6277	4049	5260	5722
1-METHYLXANTHINE (M+H)+	1670203	1242458	1639105	1288949	1910711	1362498	918158	1551361	1215634	1756221	1679365	1700074	1242800	1925995	1675743	1867511	1346545	1624444	1402424	2119057	1420355	1723333	1646030	1907889	1330961	1665165	1451619	1917050	1412058	1754206	1399857	1790487	1211701	1585955	1183430	1869528	1388289	1413138	1268337	1905069	1547547	1664455	1507964	1840069	1049535	1515007	1088576	2092412	1468329	1664367	1270515	1780436	1247869	1432616	1316735	1816702	1242887	485300	1261166	1664351	1202963	1970299	1643807	1574580	998004	1337714	1074117	1606929	1207253	1600738	1056357	1262540	1022282	1709203	1361578	1432454	1171141	2034272	1387043	1646567	1364408	1734022	1422910	1447131	1210320	1774873	1335950	1318881	1636389
16:0 LYSO PC (M+H)+	20445907	12058565	34563904	31831590	17462736	14385563	18642343	17178617	11001972	30131600	22626609	19000961	12949895	26961351	29101698	21745834	12804389	29094900	23903379	21421832	9568997	28232621	32339595	16480375	7959857	32830547	31630797	14976009	11288324	29205571	15902209	19699082	12192808	20634853	22764919	15492752	11116082	14867545	9525012	23217527	17227065	31589197	31155406	17108751	8270598	23509623	10656793	18055703	10556544	23266565	16163675	14683221	8249183	15438403	13296662	14584794	11486505	9938326	30925300	12322925	7384842	28919633	28175443	18620490	11479683	29118531	26358643	16994740	16580313	23624128	9277288	26599248	21564394	13721162	9236924	24025533	22078761	21358696	13753795	17138330	14181486	20938605	31467541	26821994	12484111	30904325	17496886	17162025	27926811
16:0 LYSO PC (M+NA)+	7873931	7009221	5234359	4964304	7411649	7116632	8020575	7527446	6349470	5095621	7878159	7358139	6701497	4983844	4833252	7658852	6556040	5239061	4850769	7699119	6149379	5626918	5265487	7341672	5836881	4948574	5332412	6833790	6739696	5015482	7095591	7550831	6686679	7668033	7903102	7204838	6636697	7228925	6398179	7848010	7328341	5054919	5185734	7316285	6082329	7744806	6362511	6930915	6108362	7975582	7257360	6986015	5646458	6982931	6713113	6018012	5967795	6473747	4972072	6812852	4883269	5266141	5072288	7327609	3772786	4748939	7670242	7399578	7334956	7350614	6136908	4782226	7677819	6597706	6067096	8131634	7622003	7665928	7000130	7630833	7310632	8015010	7941593	7803008	6298629	4121455	5810242	7181805	4643736
16:0-18:0 PC (M+H)+	190393	51413	208430	171326	256564	163210	99325	152983	56730	150434	83868	151469	59067	110615	106345	133082	54242	138266	52466	143722		157501	124697	143612	23990	181627	105731	104497	26711	124061	49734	145876	51012	115071	102413	116402	43852	164508	39324	215369	106770	236236	167175	119878	39098	156468	37296	124235	60524	113511	48601	123511	29733	101911	73111	142732	66706	64807	192850	132800	53008	135829	109869	144978	76827	150931	128655	143126	92708	186453	34369	184167	96440	120773	57386	170926	120835	182420	68226	148919	75601	217771	204953	354267	69613	193178	76906	214042	212087
18:0 LYSO-PE (M+H)+	113845	46141	112499	110983	131786	95212	90124	90500	51639	77176	62113	80307	44094	87134	84510	102440	42917	70993	49307	95501		77894	84885	79769		86077	91379	60066		56241	37287	93256		98670	107573	80916	41290	87628		97587	70185	97537	104219	70825		85410		81776		55625						97820	58276		131220			128080	117464	91183	46674	69655	64928	71748	56534	99783		86143	60028	54657		61200	56730	78469				93847	102855	98802		79542		98592	83102
2-DEOXY-D-GLUCOSE (M+NA)+	73994	123360	210973	269350	59329	79323	142149	95531	135712	263749	288193	79319	104615	226272	268310	76180	98670	80759	47653	177580	209024	69411	81619	105090	142357	59389	52796	57525	89623	26984	51480	112978	136079	101095	94409	114593	135858	147866	148589	91331	115510	65427	64926	114485	157720	115990	122864	83504	169331	91284	106564	101549	151898	63337	89256	101489	152816		122548	38170	50631	85248	53627	117593	157850	108694	98328	75929	136230	58980	106243	41184	69747	133255	164557	118229	135967	116495	136047	76403	72433	130794	103461	23010	36481	34765	18360	131610	83469
3-DEHYDROSHIKIMIC ACID (M+H)+[-H2O]	54060	52430	57088	84215	19871	43293	55220	20877	38038	55166	83466	22359	61639	18275		19306	80678	61732	40569	17540	46565	51499	31602	38029	19808	33164	39745	13633	15037	46936	43918	44049	55091	40748	77029	41126	49207	34001	26449	40876	21629	45023	30701	14974	52598	21307	46219	33103	38558	19294	52169	16171	46853	14541	24414	35671	45612	30555	45923	22517	26904	35514	45731	33663	53200	54420	38267	34945	49315	29461	45086	77739	69444	40202	43794	44514	52257	40108	50792	58963	35971	31682	48200	30328	51651	43621	57767	41138	45710
3-HYDROXYBENZALDEHYDE (M+H)+[-H2O]	28369	27777	19312	439519	220282	63259	57783	86051	51925	80418	403863	83677	39007	51685	350531	45561	31556	55064	528326	110406	39245	26216	677090	37894	7068	17947	404584	48676	38135	41556	421391	112080	38327	52671	278552	53467	24229	55681	21417	73264	33284	15650	488491	109659	56570	28883	383501	64602	29987	19996	437375	63178	36984	34811	441149	44574	39934		646214	21443	13823	21712	310642	86985	26997	115910	897649	75496	33807	111435	36695	42984	565409	42629	24178	70955	378167	110933	42056	249618	627120	54018	435537	117381	32141	87216	610225	20894	33802
3-METHOXYTYROSINE (M+H)+	22471	23725	20053	18322	18228	17040	10915	20389	15291	18999	18565	13871	16392	16022	12894	35656	35341	29741	29695	16915	22234	18237	19027	18902	20257	13436	12295	25178	25216	16239	22754	31006	26963	26778	23708	24066	24884	27471	28900	23267	24725	26584	17378	21322	17177	18092	23223	34052	34429	36169	33892	17486	13983	11813	14601	30419	21117	7729	24882	21505	19773	18604	17672	31333	27173	29591	28997	30989	27417	29163	24419	15900	21002	29705	29427	26132	26539	22039	16720	23169	21725	24483	24401	22847	20970	13997	10991	18051	32598
5'-METHYLTHIOADENOSINE (M+H)+	7603	7565	8313	6956	8067	7643		5306	4867	5470	4984	5858	5314	2678	2424	7996	5775	4214	3473	6234	4842			6644	4892			5625	5537	1763	4056	6076	4989			6338	6657	3732	4675	5680	5781	3513	2869	5942	3707	3044	3430	8057	6449			6411	5884		4018	7290	6948		3419	7685	5733	3847	1991	6435	5983	3569	2698	6187	6054	7177	6390	2924	3263	6197	6380	4626	2658	9596	6196	2929	4239	9717	4480	6010	5420		2146	10768	7005
5-AMINOPENTANOIC ACID (M+H)+	1291484	1045447	1296849	1298822	1400946	1069671	1077661	1267130	977733	1184458	1039033	1263060	829150	1183292	1017513	1068824	880914	994413	867938	1377956	995301	1330974	1116099	1155924	751223	1286998	976062	1427556	1048140	1154415	1045576	1211741	1043410	1106585	864555	1478868	1058401	1470810	1167740	1195285	958396	1013231	802610	1196202	785921	1019818	831699	1655107	1211830	1402557	1141888	1557475	1240259	1046856	1223936	1377036	1008275	72278	1107782	1499375	1297960	1338955	1219663	1150022	743646	959073	794215	1296871	826093	1369753	853801	921034	854379	1176354	898120	1205791	1043017	1383711	840529	969717	824984	1476617	1124654	1191937	952646	1339226	907901	1088536	1431092
5-OXOPROLINE (M+H)+	92194	133789	302737	268135	116952	133773	245654	121446	128866	221698	217024	144742	86653	333614	234180	112482	125426	137561	125186	147722	170185	328212	209595	121772	144788	136212	235964	178550	119364	186922	173286	146987	135982	177088	227170	128628	163764	158049	105171	116547	147772	154298	177490	151704		220893	138743	136842	129473	283366	268865	135900	134679	131002	136149	129662	157987	337051	257007	168807	131735	185003	211357	112583	137284	188374	136392	111297	107641	160788	139035	135335	133928	119820		190260	155187	145525	117032	154097	117413	148691	167540	115394	105563	172285	127271	148489	161056
ACETAMINOPHEN (TN TYLENOL) (M+H)+																																		10226														19818	12218	2020															2506903																					5911			
ACETAMINOPHEN (TN TYLENOL) (M+NA)+	5589	5333	8456	7768	6245	5172	5687	8335	7528	8253	7975	4381	1910	4458	3859	5573	4896	4794	4487	4926	4400	2297		4710	3432	4223	5264	5783	6004		3314		3778	4077	19320	5217	5452	3350	3627	6457	6582	4937	5140	4148	4698		4327	55721	33933	4468	6934	4716	4416	5978	6543	18208	18639		4663	5128	3987	4860	4432	5145	2464461	5330		3987		3584	3565	3512	3043	4122	3221	4541	4185	7286	6589	4378		6511	4137	5950	4768	6401	3753	6148	4015
ADENOSINE 5'-MONOPHOSPHATE (M+H)+	2317	6757				16134			11958				7240			5766	3932		13242	14381	4272	56367	15536	5016	4455	4372	24700	4438	8975			17687	22128				6537	20699	12904	12608	10986			5660				5637			10349			6505		6631				6712			7997	2921			3284					2038		7160	16649				21524	3467	26569	7762	2044	7832	77373	9184	8105	37153	
ALPHA-LINOLENIC ACID (M+NA)+	467509	115508	470305	267733	445395	131562	640227	480945	78914	427132	165600	237591	45733	263116	192841	449046	101723	357757	146268	254919		333219	277548	406809	128967	322873	230515	285809	63504	267110	112078	150689	44777	199049	112519	224061	9327	368521	58300	311136	9433	261725	169735	215741	79067	198109	58668	313400	81527	362506	99593	236895	58808	226268	112316	244210	58944	264083	120223	399930	108357	212418	138171	223365	41689	181889	126535	358383	64595	297001	58561	298260	8144	231768	8489	235545	151058	219411	36659	276783	8872	283041	161249	304067	47391	226675	54784	17605	222808
ALPHA-TOCOPHEROL (M+H)+	94328	66093	83753	73110	78349	84373	69403	64833	60664	63882	59565	65033	61174	82048	71088	71479	62691	66918	45050	76370	61205	49272	34147	93655	60200	71641	54733	97997	69446	48872	44106	64196	68522	63041	36140	73609	61290	91113	54354	77972	84102	40520	24911	96964	95556	52206	52600	85681	61064	61249	13740	73514	62346	53982	61054	95387	87521	30955	59919	74732	82457	50975		82190	74605	65002	53053	72135	98064	62897	58146	46895	53781	48301	62028	44345	11660	62180	65538	47140	44527	83563	48263	65281	60727	46741	36135	36508	58899
ASPARAGINE (M+H)+	6245	7967	14447	6562	4909	7831	1879	7134	3166	4586	2297	6224	5001	5306	3849	3516		9642	8823	3266	2578	8099		6987		6618	10084	5464	7737	8467	8728	9630	6800			5448	4824	4953		6801	4766	5484	6317	4759	2251			2264	1408		2147	2896	2447		3279	8541	6031		3858	3361				5336	3363	2472	4091	6057	4980	8948	3546	9981	10910	2032	3204	5543	2645	10838	3835	4156		4591	2857			6516	6578	3863	4385
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+	202590	23969	132874	124686	104132	143862	119449	99801	110064	82923	105349	66758	87216	133398	146675	160476	115014	178019	140468	103574	83493	147499	112507	112585	106452	123748	100770	107350	113131	114204	97789	91383	95181	100763	89464	133293	126867	105515	107239	143931	100190	94532	103567	133955	132499	129825	97683	112973	105667	146716	122506	136765	99453	165870	138630	100531	128650	113479	141298	133340	146478	143041	129210	94619	79549	87083	120167	141762	150441	148341	127510	223319	123285	94618	92304	102767	67572	88118	162559	115871	114263	114176	106040	80662	100638	66043	79024	105128	116627
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+	1531680	160095	1119647	1141771	825960	1015542	898369	797820	882071	779162	868715	520029	562388	1062046	1177754	1194496	778183	1313720	918679	729750	613190	943482	777808	772390	707098	858507	708364	736050	684398	710752	667787	610603	549878	657712	609229	948179	741468	724674	627698	991388	727685	572728	669027	876196	766482	761100	559095	782169	702914	958937	724313	955545	709911	946746	777268	740526	766458	730421	839880	914844	933049	833800	690776	493140	534411	574210	625729	826659	832942	905068	667708	1281377	754305	653938	525912	555436	463096	649392	857067	726595	624961	659260	619193	535676	558766	453575	486569	746585	739771
BUTYRYLCARNITINE (*) (M+H)+	137915	138730	46220	131038	12783	48775	54415	129641	80638	86461	83839	44164	155246	98933	88519	59014	49778	64456	204318	66477	180753	77641	72161	203762	138460	264494	245811	128284	54799	48177	55842	112189	72735	205772	166075	91048	81325	103834	45743	256711	257885	254081	229896	543671	199501	296971	258431	235186	234029	218536	206582	268067	279301	383748	272761	287754	247051	72630	241323	224536	119641	160010	334915	314674	236858	290730	261837	240140	216276	145990	426483	367489	299722	503621	422049	309806	256826	144058	351219	258473	92725	563156	400751	237066	70606	347874	264366	227821	467002
CAFFEINE (M+H)+			109745	91492			1655			16716	12718					90485	49259	20853	17083			178448	157040			113031	88992	16088	6688	672708	571538	51394	26133	197439	154514	32356	17072					440533	360140			9807	5706	834021	398267	50411	38250	30075	14872	40290	28588	486985	268827	295287	959733					42937	19838	610797	533366	9020	1539			131539	106686	34856	4593	33440	23293	88929	35782	2131940	1725593	25359	356699			118712	64680	14032	439556
CARNITINE (M+H)+	89847	199539	21524	79967	25347	213963	208625	65739	84845	43795	217190	33063	533225	7373	11465	218098	33635	17612	153080	213525	237563	83613	109936	69354	64617	50645	68698	379636	560224	146081	181368	32492	657806	509670	560215	415776	146990	25444	281400	122158	12752	44852	85799	232308	423497	224991	230203	42037	694128	59314	105385	48420	54177	184366	164214	302078	104692	103986	62811	531950	570411	117146	91974	406656	40781	114872	349284	480754	193030	205794	115732	205592	165221	133259	279733	172581	673804	28343	144982	232365	163754	9207	79681	119337	79577	158275	130298	448415	291489
CHOLESTEROL (M+H)+[-H2O]	753580	484164	646273	710899	624418	695471	738345	774701	605695	636448	609166	684460	536956	689420	667249	622675	492577	586559	489340	608511	403709	635309	601061	727343	389847	531041	601306	645650	455711	630091	516694	680053	545924	700849	674820	656139	490865	704687	473894	517388	509227	531293	552142	753252	566779	737901	367267	623399	552113	632355	431252	767259	398263	638869	549376	679242	561689	449275	660925	692547	626295	622247	602507	629418	539119	631315	666471	738635	741323	623566	405730	737314	663374	631177	530096	681197	673605	736579	597298	811906	617624	617726	569483	523846	527901	595940	463927	673274	603821
CHOLINE PHOSPHATE (M+H)+	14628	15310	27395	53578	8593	17313	9538	12136	12579	10610	35574	10296	18093	15866	40918	9289	9731	8306	10486	8786	10844			11146	8241	9098		10295	11089	9517	6641	15439	16671	14206		9602	18341			15165	17456	8336	9192	14838	16864			7054	11548	12967	15982	5912				10682	12639			10500		9506		9008	16694	12737		11977	4572	9141	15997		8348	8844				10146	11735			12898	16361			7681		17607	12188
CITRIC ACID (M+NA)+	266952	203827	32703	44728	251204	145229		268182	190910	28499		188885	215198	47558	50700	247292	206571	226960	213279	256428	163885	215360	184850	195046	148636	124533	133079	225894	179883	222238	240677	291353	240612	239464	154840	262599	177060	231700	173181	229800	156216	182675	193403	214484	197876	260057	214178	275688	218638	243260	210645	200084	188167	136539	218582	291657	170081	207109	269964	254344	194238	179022	158140	254432	322341	257742	269279	290240	289996	348584	252394	135343	167807	231438	216750	219080	272171	298027	229396	291871	237197	278129	239119	256576	289088	271240	224844	185211	272318
CREATININE (M+H)+	47172	58718	80585	109808	52315	37711	37125	42693	66737	81009	103318	46204	59384	85155	100626	41599	63464	27578	22656	56167	50798	37319	27534	50227	55164	26233	20136	41757	30352	28142	33987	41556	59789	50630	35397	57217	35792	48534	38644	70851	75695	56117	13272	47243	30935	42825	48176	55587	73580	41894	40222	45406	79258	6015	42632		58929	14894	70613		69689		51255	43198	39562	40039	30275	80712	75460		5111	28342	35853	44288	9587	57956	60732	43020	93706	58353	55169	44436	55211	74451	83012		35604	93454	78052
CYSTATHIONINE (M+H)+	12589	12445	25378	28402	12418	13520	15412	10904	9769	17200	20215	14709	13793	18848	24559	8474	12106	9170	7926	10833	12850	6374	5158	10703	8900	8005	8018	14044	12595	10713	9277	11375	11022	11273	13322	12878	13847	12076		14130	12878	9669	7859	11149	12816		4682	11002	10920	12036	14821	10295	13335	1965	10053	12179	13439		10592	13447	7351	10651		11512	13368	10707	6829	12172	11121	13105	14942	7467	9358	11428	11284	12803	10622	14179	12193	6721	6563	17738	13386	11459		12430	7672	14880	11929
CYTIDINE 5'-DIPHOSPHOCHOLINE (M+K)+	14466	13096			9432	12751		12884	15458			16868	11829			11633	13996	11875	6945	15469	19725	6448	4138	13897	15218	7214	6132	15614	14783	12464	14086	10094	15177	11229	12008	16482	19664	11482	14589	20182	19944	12020	7605	15029	11124	8068	9340	14486	22970	15583	12707	8469	17304		8311	18175	23590		14059	21893	13016	10939	7468	20382	13822	11705	7184	10960	17954	10645	23323	3426	8386	15142	15172	14154	11287	19422	16405	8613	2865	21072	12402	9784	16818	17242	6844	8283	14493
DECANOIC ACID (2M+NA)+	23411	28686	60625	67701	36257	11468	65499	37351		46605	38026	23347		42626		32773	39854	223256	130873	17149	21272	60379	158478	41190	42393	14302	63197	28462	21845	21617	15632	14481	23091	21618	16381	35390	36845	27870	19409	33769	36580	32576	74319	22856	53029	32227	26242	13064	49831	77782	25000	13076		14375	17897	31570		46306	36107	44934	50000	37621	40793	23226	22825	16494		22645	39264	39820	32257	14746	142330	26493	21368	20656	15363	9700		21179	14440	23142	30224		19786	11343	14048	29369	28253
DECENOYLCARNITINE (*) (M+H)+	61787	35097	20699	23988		14331	11960	28159	14048	45428	33536	36939	13251		11791	76114	29868	36108	42340	33572	23621	44103		40245	25905	23836	24446		20245		40205	43104	17507	38662	28646	31869		18558	20225	27116	27990		20459	50663	18788				37850	6439	49195	55800	26621	23612		28313	29806					141533	64630	37513	6124	66069	58710	6822	6037	38444	11733		30634		18085	43895	55685	96443	25249		64828	85043	47309	49481	32070	92988	31599	58279	71483
DETHIOBIOTIN (M+H)+[-H2O]			4201	4339								4069					5574			3748	4772	7077				3441	2054									15782	7343										5769	1212	1671					3035	6666			2088	15229			4405	3666			9170	3823					7218	7760									11099							
DODECENOYLCARNITINE (*) II M+	14132	4422	20328	7148	8937		10462	68080	3613	47779	8958	14031		64477	10246	23024	3614	31356		58966	5601	32822	31842	53395		28047	14048	66942	14912	99861	19772	16369	7177	54448	9864	41939	7022	22986	11167	25166	13634	52280	14919	15812		38463		136903	20717	60752	15552	68905		28992	4711	39435		4097	5360	110882	40396	196265	47398	36325		81880	44559	48686		33843		14667	6432	48653	3952	60027	14862	73417		133278	29606	34113		136192		123173		10408	20475
DUMP (M+H)+	15655	12038	40389	49279	9512	26701	34678	10351	21387	34827	47477	9478	17138	11880	41319	10592	34534		21108	8052	12667	9814	7324	7616	11564	7804	9755	7456	9732	4862	10253	9475	11734	8803	13476	7308	10777	6975	7117	11859	9825	10624	8714	9230	27747	14573	11684	4237	10815	3768	14659	6873	11460	7517	9431	9488	10300	14859	10243	5458	5692	6763	6910	5100	14751	6080	7536	8406	26505	6220	23111	14308	10443	7806	11439	7101	8892	6640	14942	4754	6968	6991	9428	6350	20879	4888	7238	7055	8979
EICOSANOYLCARNITINE (*) (M+H)+	10119		8862	6328	7328		3054	4409	2303	7969	3793			6717	5186	5516				7043	1073	5579	4607	4633		4600	3204	3060		6180		6232		1768	1963			3940		6576	2765	4376	3826	3913	1655	5852		3285	2128	3213	1102	3681			2277	5804			2004	3907	3412	3042	1025	3964	1362	5644	3471	4527	3780	4103		5687	3481	5387	2891	5547	3038	5779	3012	4223		6754	5263	8037	1991	6423	3388	5517	4727
EPIANDROSTERONE (M+H)+[-H2O]	8503	12024	6453	12678	5526	4229		9729	13936	10477	12462	12123	7719	12636	15491	11781	13174	10986	11330	17087	14441	21617	21925	9193	8995	7427	7168	18829	15812	13313	18499	3817		3735		3872	9345	16589	16751	9693	9719	3701	1985	9606	3222	5400	5661	26764	24369	15134	22718	12624	19104	3915	5856	12279	13970		10446			2738		13240	6991	14407	17732	11855	10320	12647	11105	13591	14825				2507	11925	7907	2197	4732		1396			3459	1231	2702	
EPIBRASSINOLIDE [ISTD] (M+H)+	2021688	2086384	2100646	2079700	2030069	2085860	2316380	2044138	2054454	2020836	2030177	2041340	2063890	2004732	2009065	2009319	2119471	2131444	2058722	2092197	2119735	2105014	2222586	2215165	2151005	2126356	2155814	2188981	2206392	2141530	2117917	2210825	2195864	2155983	2272065	2264805	2345140	2135116	2258169	2242714	2249923	2265929	2298699	2303115	1855547	2280666	2259074	2346638	2462507	2327028	2361476	2379043	2417485	2338566	2349218	2296439	2380147	643292	2343242	2314470	1800403	2122157	2122885	2114190	2102104	1884503	2160634	2188544	2292542	2070836	2359085	2240035	2247248	2206529	2287386	2199667	2210934	2325071	2257452	2238179	2249626	2256995	2256603	2327446	2356528	2278334	2262928	2217198	2268445
EPIBRASSINOLIDE [ISTD] (M+NA)+	2347824	2341028	2323637	2305377	2120718	2127533	2581576	2148640	2170404	2321433	2307055	2158130	2218827	2263180	2249435	2150967	2139040	2359090	2262287	2249846	2009818	2386722	2424683	2297098	2183417	2376532	2388343	2400915	2386262	2294769	2260982	2405516	2413520	2392435	2449915	2447269	2487374	2389443	2420791	2452984	2450921	2462320	2423700	2522506	2240415	2566285	2438274	2457977	2580480	2596092	2521932	2553033	2552276	2550197	2529814	2480340	2487773	1218497	2451482	2515443	2155404	2360377	2263638	2366983	2337027	2188388	2331582	2471487	2454741	2191219	2414767	2464035	2376787	2509598	2485233	2424913	2365698	2495440	2419374	2447308	2412767	2468785	2398778	2488082	2483030	2406223	2356677	2398216	2502940
ESTRONE (M+H)+	7999	9888	14372	9619	6889	11560	8738	9286	10503	11102	3260	12524	3561	11373	11415	14792	15177	11477	7418	27508	8495	17292	9266	6146	12269	9792	8470	14147	12262	12267	10665	2231		8537	12597		9055		7582	16632	9844	14738	12320	21003	10372	7414	15638	10423	13105	10137	10327	8337	13061	12549	17164	20771	19842		11015	15190	13885	12035	14225	13880	13568	15900	8292	11232	14987	15186	19317	31538	11725	11713	11385	10477	10508	15706	22417	21816	13975	21753	8445	13244	14042	9271	14265	8784	11755
ETHYL 3-UREIDOPROPIONATE (M+H)+	20309	22180	21641	21515	20745	23029	27062	21584	21876	21364	21530	20946	22721	22198	22914	19841	23289	22790	22434	21546	21562	20439	23526	23388	22588	21258	22646	23699	23467	21919	23243	21480	23695	23607	25007	23216	25552	24158	25292	22527	22785	23756	25507	24299	20938	24177	24576	23435	25817	23360	25190	23293	24898	23999	24189	22212	25746	8718	24782	22768	20129	22144	22698	22537	25295	20726	25721	24121	24088	22717	26977	24589	26254	22967	25765	24419	25867	23573	25026	24522	25741	22305	24106	22762	26452	24353	23541	22977	22570
GLUCOSE (M+NA)+	279924	369942	2138308	3014206	229403	350766	1337733	291103	477633	1968135	3408124	435148	362763	1924735	3211591	219967	461754	187204	22450	430684	21049	218365	59695	435014	426177	338272	276948	224169	322321	189127	245488	515281	722597	412502	696002	361008	524679	490627	529769	436156	49287	315266	361530	383567	318688	259480	588422	280783	608785	287993	428478	354398	554103	636759	409059	350653	523102	436320	708111	368886	496239	348238	409052	350559	23479	249488	193930	270006	292610	283062	235895	227349	311130	333286	37661	329823	377723	221819	328335	173367	169377	305841	232230	209148	331337	270821	392206	269533	201176
GLYCEROL MYRISTATE (M+H)+[-H2O]	6477	5937	6709	8391	6476	5375	7944	6046	3502	6132	6252	4707		5060	2880	5289	2298	8565	6098	4658	4092	10668	11441	5674	5534	11732	12142	6544	5472	4607	4462	5545	8943	7281	4765			5311		5311	2062	4442	5727		4406	5019		4586	2403	6750	3256		1895	5543		5213	3141	9589	5226		3761	8740	3845	5426				3813	7845		2609	3550	9697	5551	3255	2348		3866	1992	2324	1913		3750			1745		3115	
GLYCEROL MYRISTATE (M+NA)+	27985	34297	50529	89481	28322	35502	76657	27444	20871	47741	56269	24797	24596	33915	35484	32160	26132	124251	103872	24554	29611	103928	335234	32487	44130	33290	99498	33815	21173	27098	49354	23496	34255	49023	50737	29869	32470	26683	32858		26593	45803	156702	30963	39064	43911	37744	25481	30466	174075	13855	26618	28600	32904	31063	26156	30229	47017	46947	39156	39391	39344	9915	27078	18870	23375	27849	26898	32752	33187	22252	53808	157424	28485	32415	37084	36560	24739	29071	31490	34320	30183	29835	10583	26807	13692	8201	17270	36484
GLYCOCHENODEOXYCHOLIC ACID (M+H)+	52084	23693	84242	73511	79886	12626	10531	74082		30400	44065	28874		16588	71487	9673	12761	20839	28908	15479	4974	16704	77659	5166		15686	13460	46215		3383	26568	21233	7791	20727	36981	12509		8868	13213	24535	8322	10519	45906	22886	9429	20268	40919	50518	13107	18910	39940	45783	3313	11835	14021	78005		10781	108315	103752	15706	46917	40063	26098	4528	36461	116948	38690		36077		5788	26550	72507	8435	7648	32772	47853		4628	36669	15429	33502	13704	6344		33807		35341
GLYCOCHENODEOXYCHOLIC ACID (M+H)+[-H2O]	501827	233084	792650	691962	735917	125755	102498	697878	22418	321639	442981	284753	18873	166204	667353	89259	130418	204632	281322	140865	52096	169078	701307	54412	21112	132810	164943	448887	11504	35904	259637	235084	70211	203188	356375	121792	31845	76964	130665	222781	77440	115408	426418	228510	100762	200339	221841	348608	131818	184960	374692	432337	14619	116403	151484	718562	32309	105600	912805	857197	150456	460207	402987	231898	39586	362019	987977	370779	32265	302975	9821	68376	265331	675067	93472	81429	318618	444972	21310	58176	332652	160927	336915	148006	70845	86974	328482	24506	335267
GLYCOCHENODEOXYCHOLIC ACID (M+NA)+	303336	151706	496468	432616	462225	80798	66461	442383	16535	202349	273598	183262	14339	108576	425031	60920	82864	129539	173722	95697	34426	108138	454333	34508	13243	83567	98879	281051	13847	24716	158570	151016	48310	129126	225587	78090	20821	55998	78385	138925	49634	75893	275795	138921	64279	122918	140236	286331	81431	120767	234196	265423	18494	75475	87180	434408	23676	69158	572425	539206	99326	286517	237589	155125	25088	214307	639176	235948	19507	202522		46130	164891	420817	57363	50541	197699	287209	19724	38933	202319	107588	220686	91659	46038	53079	218472	13905	223560
GLYCOCHOLIC ACID (M+H)+[-H2O]	23304	12553	19333	18326	53038	22801	28773	41762	5093	32952	40422	109085	15194	24147	45177	9123	7083	18319	22438	6452	3087	9483	21550	10073	4986	27089	36206	49180	7064	6869	30656	20396	10517	20383	27137	28187	5992	6932	10556	7093	5001		7393	7983		4027	13897	32561	9215	10106	14315	11955			8267	50128	7569	6336	55357	11345	3790	16486	9195	34386	12409	21107	38708	17414	2933	130856	5791	18033	55288	23890	8607	5247	14549	6706		6024	17123	4804	10828			4714	9930		11277
GUANINE (M+H)+	12989	8645	21897	9358	18756	11845	5108	14044	8708	16266	16882	14173	25474	19361	14883	13442		9501		14874	7621			20259	8894		38594	16276		12207	9545	15761	9467	13730	8630	14710	8233	11543	8069	18451	10717	11474		16496	13910	13922	7421	18720	10503	11052	10659	21630	8085	62701	14345	17266	9335	47253	10800	16960	11842	18602	10243	17247	6025	14859	9802	21396	12873	14167		14756		21012	12275	17613	12385	21811	7240	13736	8867	17159	10566	13511	8443	14276	7686	11943	13423
HEXANOYLCARNITINE (*) M+	62254	25340	72377	34427	103274	28986	60316	76623	16582	74025	26593	65130	12216	64447	19172	53519	14032	74394	32820	93638	20949	85248	69542	102367	22828	90115	56730	110694	30436	138417	41530	74864	32436	87495	39064	97751	25412	72159	36476	87608	49717	112662	59004	171806	30380	101630	39913	119460	30007	107188	46009	103178	19770	91509	46077	78726	23705	18321	25198	165662	69784	241243	70280	94816	8312	86253	40106	131528	16875	106386	18459	127730	41173	275595	56349	175505	75766	174832	27142	244271	72094	109640	44857	148397	21443	169802	49678	41064	98967
HIPPURIC ACID (M+H)+	53723	53269	37752	895876	441524	117329	104165	162495	95862	156325	802069	155023	71606	93690	704660	81357	55676	109193	1098739	222438	69809	53591	1495437	71123		35284	833586	94001	67219	80226	864723	215871	70671	100963	537466	103716	43989	108423	24834	140443	63611	28835	1005494	213817	105106	56622	774475	129104	55376	37177	905313	119493	68310	67500	920782	82318	68178	11370	1419433	39099	27680	42974	636525	97163		231106	2035977	151421	65037	228327	68534	83669	1208469	87229	45658	133751	769499	220135	75419	495362	1348920	106746	907238	233601	31877	168814	1315515	37788	63434
HIPPURIC ACID (M+NA)+				1186113	603365	143334	123756	208646	111820	203949	1044126	210788			927295	110907		141701	1442430	315196	89573		1930547				1058087	128227		99084	1072145	290678		123095	647350	140625		136828		187342			1270957	286432	121746		947180	181611			1144726	158745		89229	1178462	116980			1796123				749092	219558		290803	2463930	197578		297625			1531491	111639		210809	948648	287533		634049	1686184	139211	1152628	319722		232061	1720246		
HYPOXANTHINE (M+H)+	156523	84715		48573	261439	173673	47740	171888	89868	358688	275849	193922	57422	342979	350223	171146	95611	79381	210018	307968	59910	189343	103491	189027	48427	68459	84978	323300	142619	75265	2844	259434	127758		2966	147332	79006	78364	129398	241117	76393	23963	26068	218952	80980	143976		141675	24512	107051	176390	257788	62401	98280	38376	60962	28246	16715		164853	90574	6299	10847	89417	22305	27436	2709	196810	53419	130815	83672	93279	11900	271618	158956	55530	51415	181418	205776	23268	106684	197199	23163	180219	253806	111759	104872	100271	24005
IBUPROFEN (M+NA)+													1541			723800	109561	15207	10574																									2267				21404	15530					114052	52372		5233							7879		141831	84038																						
INDOLE-3-ACETALDEHYDE (M+H)+	7135	93344			311891	244746		68852	124058	20451			77732	8647	11665	46651	36213			217291	82553	7216		72971	57394			70639	146221			41196	36145		33033	17455	48249	139834	46030	61691	140839			75980	31591			12228	13935			17390	41852			83121	23680							23419	49655				20583	18142	4989			24580	33867			34634	26021		124520	52468	1316	63954	92392	23278	22530	173302	
INDOLE-3-ACETIC ACID (M+H)+	149894	156738	145982	154439	147059	78672	62134	122338	99296	129524	132242	207374	138109	97731	109774	347292	266927	332377	307990	209040	118690	124705	109605	147605	92279	184722	178642	135730	117165	144651	145335	244600	156085	241013	218148	130491	133718	112891	107655	145079	141418	139927	125934	138047	107615	125738	111617	143926	109879	113020	102760	118273	80761	123671	118976	198416	173536	40042	139973	200279	168160	181988	154622	180785	128762	103521	99585	115248	88125	158855	110582	86247	96194	279898	192651	165642	146896	309048	250032	200697	214973	242918	132756	111644	68745	173166	129537	173438	181600
ISO-BUTYRYLCARNITINE (*) (M+H)+	173646	175136	121809	166205	25495	138765	69388	165526	103063	110585	107290	144046	198516	126391	112721	156795	127596	171211	258217	193141	225651	146242	129036	249968	168654	319659	294547	152292	97145	124615	101003	214231	163345	223218	177113	180602	186983	104383	69112		233815			463109	165513	245640	210721	188608	185641			202293	208415	283313		208316	177270	11717	170461	157527	62793	135682	230408	215858	162141	198776	178954	164205	148086	290637	294719	255168	209289	353948	298784	221107	184930	203538	260894	194285	117520	434281	313317	188015	119589	284384	219584	133730	400983
ISOLEUCINE (M+H)+	10977069	18247699	30253912	22743784	34199451	8766625	20040773	27081258	7337802	12454147	9661869	11050584	6393959	28609370	9580911	11772163	16197703	26470177	20156179	36242301	8377530	11954188	10525819	12177727	14417313	11445596	21941452	14921113	7071398	31019382	9570175	31726213	18946688	10497586	18019655	13541502	8735394	13209552	21103151	11866555	19690139	11288568	21132898	12179557	12115857	9646840	17202939	15664929	9120038	11196495	8331763	12769403	7625113	11898831	23804271	34783311	19255215	7502168	21778912	14121996	21052557	13607672	23369034	11841620	10748612	22477143	17274837	29676919	7004485	13516537	13664172	24095974	7917064	27931848	16119256	26096756	8615204	30506476	12804478	22855451	7130822	31727991	26340363	25437950	13905606	12446282	8874866	9479462	12768779
ISOLEUCINE (M+NA)+	325971	334323	447859	477150	646280	351329	484347	537276	320529	764856	480799	578652	272664	724324	481580	538278	294831	520234	342258	755551	344978	491845	449629	574497	262366	499733	362386	675412	339709	590453	383200	591709	343301	483483	330499	649671	364484	705889	391826	549062	358443	474618	377580	534244	207668	452676	303665	783836	386435	630046	386379	629101	346229	456400	432867	650915	346833	69890	388380	909714	399342	633858	411852	594451	197185	421019	285771	662083	287032	660436	253841	407952	301415	553201	296941	506057	354687	576373	226999	454018	261298	635416	486780	538603	262929	629704	337246	348241	591725
ISOVALERYLCARNITINE (*) (M+H)+	148324	151711	161684	147588	252133	130511	86911	227429	154734	245774	202192	356661	113259	122847	129708	236231	129654	229048	185414	275840	175878	189966	97424	266165	97887	279296	267520	239492	177575	241714	216732	333478	121752	170608	171770	273647	155650	197008	128807	303356	159660	391821	213233	235901	152601	259418	167276	259166	195959	253215	179896	202137	153503	326854	238883	199087	91062	33238	89718	180799	181243	182052	210844	170697	52734	115004	89723	326204	132970	327296	120799	154381	126088	351851	330378	188309	197876	261459	62254	304710	192719	187137	156729	143056	88971	308086	207446	132635	195953
KYNURENINE (M+H)+	341277	398372	392857	419751	695353	492027	242880	382075	348964	352424	392975	532283	407399	354383	414196	490109	426124	492607	484037	385988	304293	368172	363397	553736	456360	474047	462642	484347	468134	423256	464097	337236	333604	506899	438156	453081	455402	250766	325111	419559	482853	388225	384422	453286	373643	450773	409972	534376	457756	461961	408442	447350	463134	366226	380099	391389	380004	101999	377804	567100	513570	643192	588754	346216	305997	368124	371825	418107	394863	463474	369904	327244	349009	325870	324685	244497	268205	497495	428258	401186	451945	711771	598077	286816	271272	385792	300739	512497	710473
KYNURENINE (M+NA)+	10335	15398	10211	11241		12339		13375	11125	10110	10997	19169	12419	7440	8968	17263	18053	17010	16243	14812	9200	15346	14227	19319	13026	19248	16521	18243	15873	11777	20704	7405	13562	19431	13323	8513	15894		12054	16511	12612	14426	14249	16567	11676	16803	15165	25983	19659	23138	11758	12711	18932	17703	16160	15548	10984	2339	12262	23898	15992	25785	17572		17238	17179		14258	15878	20098	6526	16502	15973	9654	5741		4012	20710	18024	17069	16856	23746	19126	10452	11388	17511	7437	16285	23405
L-ARGININE (M+H)+	15121	6584	13393	6985	9898	6020	9407	9414	6712	12849	19544	5212	4623	14038	12129	10586	2441		2827	5992	10248	9024	12143	5415	4442	4781	6269	13261	6148	12587	15243	6362	13192	11826	4573	11382	6561	4592	7842	9832	5711	4232	9038	9048	7818	13820	11761	11352	10361	7063	6811	8176	6135	16594	11868	9089	6814	19703	12966	11391		11923	11706	9539	5640	9631	17114	16207	9277	10028	6025	10148	10839	8857	11298	19617	19673	6643	7452	13181	8751	7005	14516	10070	7450	8952	8543	10351	15204
L-ARGININE (M+NA)+	8459	4468	15882	13323	7021	5598	15133	6636	4146	14680	16458	5725	4238	22779	16028	5605	3608			8933	5858	2392		6189	4918	2331		6583	3183	6620		8220	7650	7294	4699	5594	4510	6952		6950	5914	3357	2098	6518	6299	4125	3017	6305	6366	5614	3753	6645			4563	10048	6730	10457	6230	6945	4528	7056		6127	4780	5158	3451	5534	5571	5810		2723	3473		5283	7327	7956	6424	4091		2098	5045	7540		3558			4565	
L-TRYPTOPHAN-15N2 [ISTD] (M+H)+	3361437	3666051	3569177	3520040	3432847	3711442	4195345	3595101	3729436	3568967	3527905	3435907	3697962	3575503	3668793	3549285	3826202	3703053	3741732	3595189	3754804	3630110	3933544	3781015	3832534	3628918	3791265	3796572	3966323	3755072	3869137	3803745	3930209	3878835	4115739	3815658	4185045	3858252	4026754	3761202	3953776	3881499	4075747	3867846	3392984	3961927	4084344	3984820	4304256	3950814	4165406	3881881	4165750	4043561	4008404	3802678	4165011	1295796	4127009	4012751	3317518	3646707	3718100	3781260	3895667	3538599	4020113	3804848	4075608	3633497	4297941	4016514	4090928	3940007	4041427	3827468	4000860	4038811	4104883	4179276	4111621	3836513	4084798	3983839	4202552	3993631	4078438	3934183	3852781
LAUROYLCARNITINE (M+H)+	10322	10904	24317	15309	14267	7889	9339	8174	8465	16076	12689	25440	11143	27624	21129	23926	11853	35806	27094	18279	15913	26791	25306	20066	13077	22452	18970	20376	26449	40332	27663	12465	9359	19922	11676	15694	12603	10775	14493	18867	22048	27091	17758	17448	9415	16325		36805	29149	31998	24753	24561	11020	19448	13310	14962	9983		17253	19844	34424	60374	40452	33534	11149	117145	99971	23215	17315	12768	7611	9222	5062	19739	13568	42841	29540	23112	11721	26633	14820	18723	7169	17448	13003	44481	12490	12678	12596
LYSINE (M+H)+	37386	29577	88706	66309	43254	33636	42607	38066	26579	80297	61286	29538	24605	73181	59944	39921	27549	29521	31227	36536	27100	34995	40365	35955	27963	33239	34820	37432	28156	42986	33443	39233	32583	35326	23298	43115	36658	25273	26933	37169	34133	33619	35358	36036	25803	34710	26364	41842	33604	34903	30879	39204	29768	36091	35007	32837	22534	22031	28357	29898	23538	32441	34683	31860	22911	34282	34452	30631	22014	38708	26421	37484	33060	29227	24537	26640	27609	36365	23598	34256	28268	34041	39092	20607	16023	21920	20888	27629	40452
LYSINE (M+NA)+	7975	6177	23900	19366	9759	7529		8066	5878	21432	18071	6609	6210	20464	16918	8593	5884		6388	7684	6513	7017	8391	6698	6211	8102	6745	8724	6427	8634	7895	9184	6535	8596	5137	9600	8060		6210	6919	7910	7540	8007			7491	6532	9778	7430	7575	6816		7217	5749	7055	7012	5276	3292	6053	6601	5265	7494	7260	6651	5657	8274	6780	6228	4488	9379	5917	7702	7177	6749	5817	6701	6008	7366	5230	6435	6499		8691		3908	5072	5261	6063	9243
MANNITOL (M+NA)+		20793				16209			22539				12432				6723				24751				24464		1323		15485				19732				15075		17384		6080				10435				17083				27164				13974				22308				10441				16298		24238				27897				29890						70632			56409	
METHIONINE (M+H)+	1875201		1824626	1248939	2304417	1315338	640508	1730715	1097690	2011820	1830853	1976457	903409	2040529	1592508	2031532	973273	1411869	935102	2296702	1160859	1694584	1421753	2309861	1216802	1585742	1209861	2142362	1094583	1956527	1305867	2420324	1294743	1712583	1100412	1938843	1067847	1372852	1053446	2332174	1570253	1637861	1292827	2132068	1088051	2003676	1287017	2160795	1210480	1810804	1329537	2292909	1111321	1763382	1650690	2199293	1147346	994253	1517426	1644998	1075279	1958890	1351058	2067748	817099	1813874	1376722	2385784	1324936	1959799	819688	1605678	1222193	2439711	1505902	1890792	1621784	2438814	931726	1708548	1159365	1905040	1446547	1474175	811940	1833439	1156149	1163689	1833603
METHYL BETA-D-GALACTOSIDE (M+NA)+	7834	5625			10923	3331	1688	6679	2422		7478	8588	8826			11238	4743	35244	35805	4501	3869	17555	5564	10957	7939	5507	7877	11201	9183	19596	9938	7475	6010		3433	13912	5710	3845	2594	11220	7459	4201		17669	8056	4796	1448	37723	10497	12162	12554	15580	12625	19620	11596	8894	6610		11260	4796	2994	6211	4366	9965	6909	8204	11316	11444	17746	22916	16620	38458	14472	8927	4281	8920	5827	28229	50900		24340	20396	7421	7231		8049	2989	10550	11728
N-ACETYL-D-TRYPTOPHAN (M+H)+		940356	2918	3292		849139			759769			1975	779138	1494		2425	909358	2144		2031	823022	2375			784181			1344	915146				721597				914289		797215		914429			2207	708496	1264			954263				789397				1001539				796766				905123				914582	1781	968440				738337				1008894						784749			835206	2699
N-ACETYL-D-TRYPTOPHAN (M+NA)+		592880				534083			475947				481215				568431				503611				473496				576556				443154				566606		492609		577342				436788				607072				485559				637025				486139				556528				575095		599573				449773				641646						496566			531571	
N-ACETYL-DL-SERINE (M+H)+[-H2O]	70712	112006	302155	305014	84414	81021	243937	76468	97821	339898	261965	136178	89696	459201	381068	109727		128217	101174	113558	151506	250540	165044		132769	94615	142277	143628	90546	135912	136764	117633	124770		197288	106562	111444	118887	59091	97727	118782	119058	139903	181714	137920	181679	125653		126926	221639	196838	126706	119009	100197	127126	147040	142747		219253	131424	178598	132517	140185	140830	117728	193322	150596		97025	135922	132418	114273	94799	100555	103726	166565	137914	143871	108661	127604	70134	141594	161929	103902	86230	165260	102741	120265	149302
NICOTINAMIDE (M+H)+	49527	34456	22688	27022	169347	111591	7521	59067	54744	29198	23045	40119	18942	33020	40589	36364	14402	29413	19145	91371	24882	188926	40858	54328	19313	51075	64582	69076	39260	33180		88756	13976	44908	33488	40614	24800	76344	33667	51385	49660	27340	38729	34465		31438	4439	51245	14045	31727	37599	30182		37597		36709		11617	14925	44335	23422	36301	22606	24050	5904	24520	36399	50630		29602	8082	24559	19691	47202	15252	31247	34542	42747	12134	46300	15427	32830	14529	24583	19955	39335	24971	278425	22100
OCTENOYLCARNITINE (*) M+	76502	66360	65620	61842	49350		98121	112991	46038	161084	131370	163482	78817	53619	42066	345433	167245	126920	122996	294426	174414	200993	203046	102337	56782	116415	119855	94084	65739	68216	56822	259455	130298	118586	98283	239688	204204	168865	161375	114731	72106	143403	123445	176718		280005	245833	424785	207841	113515		371452	217440	152684	121698	79287		29287	81584	506162	391981	418038	423964	141357		223781	247421	214107		528658	301607	211408	185059	413557	282969	432314	403253	499331	434010	967070	1054225	267460	167120	520247	298484	264249	216075	126841	190551
OLEAMIDE (M+H)+	401397	285929	466082	210557	910188	1255993	1265431	604232	534634	3019726	1378564	805785	469475	3823913	3910071	610592	514158	1828949	2972929	260705	574025	124321	2262325	410568	364190	1831973	1172869	154728	195928	3293038	1501136	125572	190836	1786250	2060125	286122	312818	138189	188197	124088	168760	2801728	3912560	138482	214638	2102913	709285	866869	207300	1552792	732560	143534	197656	1601086	1026218	902775	291284	393943	775360	1062839	1088627	1523140	1938769	675784	351670	105832	123893	225525	580065	924539	255396	4026395	4185531	143298	202360	2507250	3441967	132688	201807	2021536	1699527	747189	2714495	458327	271661	114890	162541	585769	1775827
OLEAMIDE (M+NA)+	655078	433503	602608	200693	1575025	1937204	2181411	1128051	851889	4452267	1911414	1165462	674649	5335310	4542726	1015724	870156	2142442	3724274	369196	937073	148947	2475943	688051	621825	2544946	1413486	200382		4272330	2242340	143091		2492056	2716194	420802	487461	192705		162821		3574148	4237490	176300	362392	3105342	1153221	1404035		2291301	1208135	191487		2601910	1711811	1410179	448669	770350	965566	1811384	1833660	2063595	2589117	983864	511562	104322	116539	318394	791305	1425959	421568	5227227	4662827	172912		3105550	4008701	146606		2998597	2460851	1121020	3341631	604471	402746	105654		915534	2371037
OLEIC ACID (M+NA)+		174900	129191	117592	135333	226103	151709	173577	186729	148951	32798	157108	167288	113945	93839	156616	215111	72263	175901		252904	114307	98538	167129	279435	95412	121157	143449		113808	63208	66643	140955	140639	125772	99098	149093	205235	112542	83998	156701	121509	109277	170663	200208	132493	151957	150597	175377	135233	144519	143250	186766	139576	13858	141637	132814	59040	88895	150631	207642	95213	126366	79978	135934	71532	61388	148351	116160	103141	155174	92233	104510	126970	119394	112317	105805	73927	170811	128417	101006	103573	60613	75919	134805		108623	114660	100400
OLEOYL-GLYCEROL (M+H)+	16113	19515	222993	359568	13200	36612	303773	14795	8723	171692	141387	10233		171733	213787	76735		43784	77452	9729	3206	237188	714484	11389	21220	74604	356741	12743	13054	34108	74632	15775	13711	85913	115771	11611	7462	9447		12422	30669	61004	339648	18637	5849	29546	18501	8445	8955	287287	24445		5360	15236	18693	43312	29899	31939	74003	48991	18684	84294	61488	5988		35646	24950	12738	196953	90065		124501	301352	6147	9356	37783	79926	4933	7875	33040	16597	15453	24731	6063		12990	4644	18024	28399
OLEOYL-GLYCEROL (M+H)+[-H2O]	10626		99638	148860	7245	23357	123262			81107	72574			85219	92799	42759	5401	24539	39868			113406	304019		7765	38999	158526			16889	46759	10470	6883	46865	67938						23484	35411	157802		4407	19285	9321		6767	144571	13016		2647	8057	7940	25000	18392	16612	46214	29464		45276	43943			22781	3001		100488	51656	2101	57573	137474			22199	48579		5275	14006	10519		14453			9036			16786
OLEOYL-GLYCEROL (M+NA)+	279253	244954	2928541	4078073	230655	453231	5743472	269799	99274	2626361	1939189	132120	82123	2557651	2294509	1336701	96211	639535	954039	114230	117431	3359499	8984353	183153	305422	958928	4215286	203323	192287	391346	898546	189521	178728	1326626	1344870	154039	110622	132683	81401	148408	357577	806040	3770841	257930	108687	355879	203989	100096	140468	4616830	285513	55834	80504	191375	186108	639446	338898	453217	671907	894621	253193	1016530	676628	84111	61998	381979	201938	156728	2170275	1419029	103546	1705551	3387719	110392	84678	494682	740821	102651	73331	486338	179032	196890	233021	62383	68587	150593	59579	153989	376901
ORNITHINE (M+H)+	7137	5267	16417	11676	8540	6469	8587	8897	4947	17458	9751	6695		16066	13097	11316	5922	6126	6200	7619	4488	12216	11219	8979	6237	10625	9298	8304	6577	9578	6272	9373	6608	9027	5462	9088	6269	5433	4754	9696	7418	9763	9697	9555	5056	10847	6170	9487	6968	10218	9451	12152	7079	11871	8796	9321	5436	5322	6865	11097		11046	8979	8897	4646	7654	9351	7956	4772	10090	5399	10420	7739	7258	5391	7192	7075	11577	5457	8595	7789	7402	8201	5999	4280	6328	4327	4332	9412
PANTOTHENIC ACID (M+H)+	25578	27239	29845	28449	19651	20807	14779	25273	24723	30140	18518	18257	12887	16654	6377	15348	23876	25603	24220	14082	14600	9622	3850	11510	8527	21796	20731	32729	30068	32504	26150	16178	19376	16781	16674	20192	20156	18598	19126	30159	29912	33132	32547	22246	17046	21609	19330	19701	20427	24744	21147	21092	21278	22356	20785	26560	27680	5670	21482	30397	23499	24535	22829	27365	20510	21701	19219	21185	18368	18891	7449	18315	18394	23352	24535	23027	22156	25257	23727	33757	24586	25476	20846	30105	25887	56200	39616	25552	22158
PANTOTHENIC ACID (M+NA)+	14548	15615	16211	15825	12161	11619	7954	12834	14417	16701	6782	10711	6898	8859			12932	14948	14456	6271	3433	8698		9703	4308	11642	10626	17937	15276	17941	14931	9380	10131	8585	8459	12865	11706	10675	11073	16328	14110	16996	18544	12845	9109	10739		9514	7605	12863	11238	11167	10460	11751	9788	15971	15845		11913	15770	12614	12958	12039	16711	13607	12293	10831	5303	9945	6079		10356	8253	12484	8402	11777	12080	14311	12328	17591	11547	14442	10653	15396	13944	32167	21780	13904	13081
PIPECOLIC ACID (M+H)+	264138	260422	319732	332509	536982	317351	261570	331210	335390	307828	316274	169362	221540	715003	615529	277088	273208	192850	192598	241351	229277	169491	156143	374451	338815	388623	377839	175340	171796	122583	101066	154174	198925	283431	244646	277871	246885	203131	202071	126457	206315	196050	133364	206397	231428	296957	285172	228412	208274	275718	365154	242881	254277	220593	238390	290219	294551	162906	178051	149067	185563	223127	205797	262231	231064	321371	284572	287468	294887	296168	285910	238033	268135	261686	242938	221994	218069	357028	298675	227080	209391	299750	326416	243270	252055	321981	178294	268961	342180
PROLINE (M+H)+	476183	436953	317377	219566	415606	380306	262885	803934	743827	518727	437901	382718	287578		175289	327609	303377	3422	142434	522561	300809	707883	621520	471968	352895	469203	244329	186606	185225	139439	103464	485776	620334	785972	537430	402610	341801	325109	361803	559672	493789	583678	280285	356462	282035	717686	555037	338378	357985	465516	420895	501210	478059	724791	728855	3757	540548	530483	722205	2231	385514	2380	460812	204742	223541	481638	396254	605296	358670	309354	195902	263365	389249	472446	410597	616058	578576	555348	476434	698839	529177	470403		531411	441508		400731	533636	1099439
PROPIONYLCARNITINE (*) (M+H)+	96587	46971	26422	40425	226046	158225	41395	31700	31907	32232	61168	52003	95527	36357	38101	139228	73854	50091	71468	127005	106338	286520	157103	153770	78050	186247	92227	32714	62811	129644	107844	190735	116006	123380	130692	137441	127301	65156	73876	165076	164426	86815	50388	376388	274900	94950	201990	177840	169972	78374	198541	57510	95567	196337	122605	63145	201285	83406	75890	57366	221018	191898	199520	168752	82590	222558	86860	191939	63333	267050	140058	282935	242000	194345	210401	104280	143195	146571	164050	122665	184296	277883	199128	239539	161405	584762	269436	178245	304613
SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+	31878	68260	9655		15501	27636	4418	27491	126045	18456	75917	57210	69623	23024	57802	53662	89448	2934	33392	39009		14050	32167	21305	69952	3056	27180	22992	23893	58854	1404	39374	56565	2966	47492	34337		31658	29428	25173	34445	27453	14210	17463	17451	15663	35903	22059	45498	32534	56629	28692	80162	7655	66874	23243	44407	14577	64166	11693	17151	61499	65960	29563	12371	27782	26172	19009	35458	20656	36949	10753	41898	7318	20766	25814	33258	18099	32232		7941	12456	16968	4664	18208	30211	12635	1446	20515
SPERMIDINE (M+H)+	14568	25946	35850	18995	42978	84855	24475	27915	30590	46180	28089	89727	31964	44881	41593	19585	15987	12243	7919	35858	17870	241269	76097	27089	18670	2713	42559	6346	7856			95396	26161	25620	16621	18663	21977	26445	22928	54552	10325	6710	15377	28883		17172		11179	18468	20133	47254	6938	18100	14643	10287	47161	18851	47249		38782	26442	25126	18791			24120		25219	17974	42941	21406		11882	62124	30602	18513	42540	66916		44473	12887	25976	25694	37502	45793	32497		1096490	16726
SPERMINE (M+H)+	5153	25386	17350	10336	18768	141858	18305	9108	8426	13384	12256	25818	9573	11538	12582	5456	12312	5808	5333	13721	7011	56584	9140	11306	7309		11855	4781	22572	5463		31527	8507	8332	6376	6971	6309	13897	9984	18030	8750			6071		8705		6671			7852	8858	7034	2767		6457				7058	5591	4923	4372			3798		2570	2115	6136		3863		15252			9459	7988		3232	4543	10077	2039	5297	9775	4479		173301	10405
SUCROSE (M+NA)+		22829	8327	19392	8409	21289	4352	2769	21423	4640			33420	8753	34152	1161	56506	1139	3510	3598	42287	2872	1532	1492	26789	988	1953	4010	22231		2185	2442	24586	1538	6622		27023	7465	13627	1945	18345		3218	1381	25181		1889	4747	35627	2407	3569	2079	34726	23581	3562	3080	35990		3900	1904	17161	78850	2797	1637	72644		3321		39287	26212	41362		3577	3087	23075		1895	2291	49548	1368	1466	3277	3314	2058	43930	3110	2716	33210	2123
THEOBROMINE (M+H)+			364989	321910			50504		16428	320909	261052	11735				935015	619914	253200	209067	8384		256491	234390			939512	820982	180856	113667	402585	370416	331853	228029	120601	102324	46141	32554					78139	73450			289625	222881	582750	374716	262482	207625	277928	179018	348877	292176	2930454	2088496	101884	329139	15343	9939			252569	145174	325489	296990	45536	33992	32268		1147563	1061801	179068	78783	107974	87998	954996	523620	762927	657341	231071	92404	50466	28888	511075	326817	144275	106954
THEOPHYLLINE (M+H)+			121216	101918	4094	1229																135135	115983			125165	106025	20633		518031	463394	56552		234760	195983							430900	359624					922462	490101							250959	197099	181318	586546			22088				442899	386871	25046				117283	105013	104998		80460	60635	88053	44347	1582632	1372301		152457			161004	95991		194132
THEOPHYLLINE (M+NA)+	11050		31800	35890	2752	7828	10646	10409	4070	12641	20810	7380		7318		11814	9730	26818	10795	5328	26748	30619	28284	3010	2257	24750	25721	12162	7168	10204	67382	17188	13511	55780	51070	2967	14306	7355	28021	1947	6359	10255	7468	6982		5191	6441	17040	6162	12557	13519	5677	7362	3496	13133	10464	29410	48812	18894	2681		11498	11276	17181	13543	9397	58048	4135	15427	3545	1745	23122	29218	21863	11611	13090	13309	12194	8694	34249	147935	6456	27584		5098	4484	22821	5786	25623
TRYPTOPHAN (M+H)+	14324224	11256134	15790367	13780406	14245252	8794271	5308329	11123618	9101428	11721403	12057190	13329441	9248663	11169058	10823175	11936771	9443807	11941953	10596215	16359375	10507672	12180410	11721407	12214157	8789149	12306635	10651446	12417603	9224839	10390865	8898156	12437184	9019676	9291992	7174336	14020081	9672169	9305717	9461319	13846480	10744747	11098105	9831048	13818400	8001627	11860645	8828303	14141501	9456462	11369823	9255632	15673377	10357720	13141159	11327180	15552577	9146185	4212395	10864249	11260169	8722566	14700697	11388340	10148136	7238761	8357877	7333076	11076671	8731072	13185567	9011843	9403465	8768712	11060267	8884743	9373698	8285066	12684650	7727821	7822505	7229325	13381035	9855231	11142534	8844053	13801002	10980349	8551860	13693532
TRYPTOPHAN (M+NA)+	674069	548010	727306	659208	664902	436646	265133	543843	458048	571698	586267	632311	460534	530526	526930	591583	479965	585254	523019	749505	519310	583196	549506	580897	439919	607400	531950	611843	467937	507367	436180	611190	463373	470724	365810	668670	491259	465864	466980	660474	533307	541454	483545	657528	399975	580079	441708	682340	481335	560387	466538	716834	525639	608117	557079	751942	487271	207548	534897	546631	428470	684164	545203	503017	375281	414669	388079	534827	440415	625009	441150	467101	443572	534619	436156	462455	402775	607755	389244	392047	366997	637362	473079	529755	435328	650397	532264	430256	639695
TYROSINE (M+H)+	6369773	4478742	5112187	3943245	6264011	4461172	3141342	5668430	3877212	5627846	4151090	4552173	2586488	3755952	2421099	5764335	4137386	4431590	3224050	6610394	4624553	7209541	6398391	7525913	4918878	6011792	4696911	7497259	4599275	5828536	4182178	6335462	4615097	7125979	3696493	6162947	4588690	4762998	3728568	7293152	5658621	6107842	5483525	6943034	5147461	5913197	4362624	6859565	4432957	5235596	3494788	7234066	4775346	6461776	5963596	7240880	4122717	3517300	4731049	6254452	4697805	7758186	5893578	4788170	2919357	4747475	3500840	5657513	3952631	4398013	2267278	3439735	2478274	7053273	4817440	5801677	4871068	5353073	2663938	3738930	2909909	5258733	4760310	4398830	2912967	3808162	2447466	3453620	5544053
TYROSINE (M+NA)+	249561	231383	195414	315517	283492	156865	141186	194867	223193	361840	183997		158612	125974	101144	197544	239597	224964	146468	223430	289545	276760	231645	342307	272363	236694	196517	275575	258332	256948	122578	204056	256447	274544	241582	317475	244798	267324	179438	373197	259679	276876	231554	166273	239403	282981	202208	204778	215183	270577	197021	362563	288911	213601	309112	333702	240655	104542	246881	331073	253243	440483	276540	265797	178584	128177	160367	322076	269384	259247	166375	169755	160049	222198	307264	225625	287983	336179	186532	212520	157374		296326	295984	224270	297261	89167	260745	222028
URIC ACID (M+H)+	2744705	2994586	3729277	3913723	2483896	2896909	2771987	2554587	2611821	3024294	3116878	2068174	2391213	2252335	2204538	1882402	2164932	1734408	2074052	2132280	2196422	1484633	1538419	2005885	2137727	1773072	1741712	2147923	2455470	2005150	2318709	1704201	1698544	1673192	1471299	1925154	2416105	2372785	2561130	2658687	2735569	1956463	2000933	2098115	3027051	1524041	1722232	2560437	2986435	1936047	2194423	1984380	2443463	1116529	1647552	2835778	2699490	2374764	2686684	3104414	3651070	2108095	1862600	2113535	2747590	2083417	2197834	1653049	2255564	2285791	2833108	1417881	1560679	1839752	2133964	1508248	1514139	2459895	2869934	2285033	2327925	2646043	2171605	2159724	2631966	2285797	2032767	2893954	2216764
URIC ACID (M+NA)+	162817	157605	336264	340545	144020	152111	253236	112351	152064	236830	311353	144324	114230	208865	240131	97662	111508	111498	92671	123125	132635	72751	82607	113564	125323	93776	75415	116480	122529	98675	128387	86585	98785	73400	84352	122184	139998	112745	146261	141034	165689	124397	108454	143458	155375	90699	79299	139477	199661	104451	102820	94792	164429	53515	68543	164091	207745	63971	129556	167628	206926	110975	117026	108892	137036	107031	124274	69621	147933	127924	135528	52596	88492	52575	79611	110322	77177	166448	165338	119471	119706	150393	99593	90709	162016	174511	116939	169363	61200
URIDINE (M+H)+	72473	69711	76648	53237	69702	66566	36254	61121	37441	58709	47460	67451	35523	38959	45664	68503	55826	48722	38232	60609	62873	59796	61457	74297	59772	68723	66532	73622	57912	51893	48924	62594	54103	50266	48493	64280	64337	50583	63633	72293	67428	64947	55224	70563	57326	65765	39876	66795	50724	51518	43293	76013	63881	67957	71032	67251	61449	39175	55178	62862	67457	63507	69135	62171	31096	55398	47192	64404	58698	61451	52732	41261	37465	74051	68137	66654	54523	62244	41081	52752	39697	63478	56721	60978	53904	55835	52837	51961	58278
URIDINE (M+NA)+	64276	96872	102556	93795	59179	78082	61302	49459	55215	107634	95543	72986	48205	82385	73011	67475	53683	87434	78894	56122	62304	39599	35091	65433	43404	71499	76252	80517	53924	64311	64564	41198	62154	69417	36595	39074	65527	52478	102291	43612	93960	70839	52125	48405	79548	63613	39254	39829	46799	51994	36440	78497	63145	57374	93687	35576	66015	32032	35584	56725	124543	74312	71545	44394	31148	41076	59184	53336	48914	52759	68075	72373	71441	53453	57693	57954	29122	52274	30426	55938	26323	43035	44603	66427	64005	63243	83125	56026	46801
VALINE (M+H)+	2623019	2041683	3895448	3108737	3201404	2304758	2991281	2556883	2074867	3506696	2881664	2769775	1637488	3093433	2506249	2694949	1980133	3347409	1902368	3230244	2225877	2907282	2602652	2749522	1882705	2869617	2379326	3218688	2177549	3041906	2465139	2750269	2100355	2312622	1835705	3145208	2346927	2871540	2241645	2450473	2001483	2191127	1901104	2709394	1777526	1925937	1448480	3736034	2791159	3250713	2507660	3130438	2228431	2264945	2222802	3199433	2230078	2749433	2223123	3493347	2838571	3221056	2524030	2737628	1589019	2160262	1673269	2537407	1723441	3051524	1747982	1892365	1715894	2299275	1648074	2259025	1752586	2676686	1509682	1984841	1513426	3218073	2523519	2519910	1738670	2805718	1944422	2239747	2805424
VALINE (M+NA)+	12000	8346	110834	94786	13159	11002	80437	12370	8874	113834	90669	16642	9223	92679	60207	12941	9504	16493	7788	18744	15249	12724	7901	13512	10977	11777	10549	18649	12370	14497	12446	19518	12615	12747	7868	20130	13675	17865	7490	18796	12781	13833	5947	10052	9841	12984	4128	21603	23742	17771	16035	9626	15027		11499	18095	16765	2440	9066	20768	13386	19652	11517	14781	14604	9694	5985	20165	9736	15186	13771	6966	2687	14001	7535	12328	10870	11946	7711	6316	5180	25322	13805	17760	11168	23113	7836	18388	18459
ZEATIN [ISTD] (M+H)+	553323	556201	566520	563943	580939	563654	629768	554019	551285	584360	601457	574129	572213	611301	591697	539119	567954	566150	568049	574359	554179	619594	597692	584052	574505	575363	598851	589863	566286	570763	576235	599723	565767	576699	612277	610671	615824	565923	583109	580351	575732	608003	610346	581976	455188	588026	583571	598073	590024	575045	610088	581762	579704	645136	640214	610168	592256	222113	644319	615690	488607	617516	621437	596824	584372	516397	602658	622405	629777	580542	631340	641152	632284	651847	647901	625419	641713	634825	607711	633029	618551	622646	619579	614808	640965	640827	629966	604965	632875
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
1-METHYLADENOSINE (M+H)+	281.1126	3.062		27476
1-METHYLXANTHINE (M+H)+	166.0482	2.557		80220
16:0 LYSO PC (M+H)+	495.3338	22.304		460602
16:0 LYSO PC (M+NA)+	495.3338	22.306		460602
16:0-18:0 PC (M+H)+	761.5912	25.632		18631368
18:0 LYSO-PE (M+H)+	481.3189	22.7		9547068
2-DEOXY-D-GLUCOSE (M+NA)+	164.0673	0.692		439268
3-DEHYDROSHIKIMIC ACID (M+H)+[-H2O]	172.0349	0.947		439774
3-HYDROXYBENZALDEHYDE (M+H)+[-H2O]	122.0371	4.889		101
3-METHOXYTYROSINE (M+H)+	211.0845	2.04		9307
5'-METHYLTHIOADENOSINE (M+H)+	297.0888	4.564		439176
5-AMINOPENTANOIC ACID (M+H)+	117.0785	0.713		138
5-OXOPROLINE (M+H)+	129.0444	1.216		7405
ACETAMINOPHEN (TN TYLENOL) (M+H)+	151.0633	3.124		1983
ACETAMINOPHEN (TN TYLENOL) (M+NA)+	151.0633	2.989		1983
ADENOSINE 5'-MONOPHOSPHATE (M+H)+	347.063	0.946		6083
ALPHA-LINOLENIC ACID (M+NA)+	278.223	22.882		5280934
ALPHA-TOCOPHEROL (M+H)+	430.3804	24.615		14985
ASPARAGINE (M+H)+	132.0532	0.672		6267
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+	390.2789	23.143		8343
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+	390.2785	23.143		8343
BUTYRYLCARNITINE (*) (M+H)+	231.1471	2.951		213144
CAFFEINE (M+H)+	194.0823	5.982		2519
CARNITINE (M+H)+	161.1044	0.646		10917
CHOLESTEROL (M+H)+[-H2O]	386.3556	24.697		5997
CHOLINE PHOSPHATE (M+H)+	183.0677	0.657		1014
CITRIC ACID (M+NA)+	192.027	1.048		311
CREATININE (M+H)+	113.0579	0.698		588
CYSTATHIONINE (M+H)+	222.067	0.658		439258
CYTIDINE 5'-DIPHOSPHOCHOLINE (M+K)+	488.1096	0.704		13804
DECANOIC ACID (2M+NA)+	172.1441	22.778		2969
DECENOYLCARNITINE (*) (M+H)+	313.2256	13.816		57357170
DETHIOBIOTIN (M+H)+[-H2O]	214.1352	8.177		445027
DODECENOYLCARNITINE (*) II M+	342.2645	16.763		53481671
DUMP (M+H)+	308.0431	0.982		65063
EICOSANOYLCARNITINE (*) (M+H)+	455.3898	22.178		53477833
EPIANDROSTERONE (M+H)+[-H2O]	290.2231	18.198		441302
EPIBRASSINOLIDE [ISTD] (M+H)+	480.3464	19.986		115196
EPIBRASSINOLIDE [ISTD] (M+NA)+	480.3464	19.986		115196
ESTRONE (M+H)+	270.1604	16.476		5870
ETHYL 3-UREIDOPROPIONATE (M+H)+	160.0817	3.66		3613685
GLUCOSE (M+NA)+	180.0621	0.699		5793
GLYCEROL MYRISTATE (M+H)+[-H2O]	302.2438	22.148		79050
GLYCEROL MYRISTATE (M+NA)+	302.2433	22.204		79050
GLYCOCHENODEOXYCHOLIC ACID (M+H)+	449.3123	20.456		9548796
GLYCOCHENODEOXYCHOLIC ACID (M+H)+[-H2O]	449.3151	20.45		9548796
GLYCOCHENODEOXYCHOLIC ACID (M+NA)+	449.3147	20.456		9548796
GLYCOCHOLIC ACID (M+H)+[-H2O]	465.3088	18.818		10140
GUANINE (M+H)+	151.0475	0.873		764
HEXANOYLCARNITINE (*) M+	260.1867	7.161		3246939
HIPPURIC ACID (M+H)+	179.0588	4.889		464
HIPPURIC ACID (M+NA)+	179.0587	4.889		464
HYPOXANTHINE (M+H)+	136.0392	1.108		790
IBUPROFEN (M+NA)+	206.13	18.995		114864
INDOLE-3-ACETALDEHYDE (M+H)+	159.0683	1.812		800
INDOLE-3-ACETIC ACID (M+H)+	175.0635	8.5		802
ISO-BUTYRYLCARNITINE (*) (M+H)+	231.1471	2.849		168379
ISOLEUCINE (M+H)+	131.0949	1.576		6306
ISOLEUCINE (M+NA)+	131.0943	1.6		6306
ISOVALERYLCARNITINE (*) (M+H)+	245.163	4.629		169235
KYNURENINE (M+H)+	208.0844	2.233		161166
KYNURENINE (M+NA)+	208.0808	2.226		161166
L-ARGININE (M+H)+	174.1114	0.635		6322
L-ARGININE (M+NA)+	174.1114	0.619		6322
L-TRYPTOPHAN-15N2 [ISTD] (M+H)+	206.0851	3.669		16217285
LAUROYLCARNITINE (M+H)+	343.2712	17.824		168381
LYSINE (M+H)+	146.1054	0.543		5962
LYSINE (M+NA)+	146.1049	0.571		5962
MANNITOL (M+NA)+	182.0758	0.667		6251
METHIONINE (M+H)+	149.051	1.002		6137
METHYL BETA-D-GALACTOSIDE (M+NA)+	194.079	0.684		94214
N-ACETYL-D-TRYPTOPHAN (M+H)+	246.101	8.033		439917
N-ACETYL-D-TRYPTOPHAN (M+NA)+	246.1014	8.03		439917
N-ACETYL-DL-SERINE (M+H)+[-H2O]	147.053	0.914		65249
NICOTINAMIDE (M+H)+	122.046	1.124		936
OCTENOYLCARNITINE (*) M+	286.2027	9.622		71464472
OLEAMIDE (M+H)+	281.2726	22.658		5283387
OLEAMIDE (M+NA)+	281.2726	22.658		5283387
OLEIC ACID (M+NA)+	282.2545	22.585		445639
OLEOYL-GLYCEROL (M+H)+	356.2921	22.751		5319879
OLEOYL-GLYCEROL (M+H)+[-H2O]	356.2886	22.754		5319879
OLEOYL-GLYCEROL (M+NA)+	356.2935	22.737		5319879
ORNITHINE (M+H)+	132.0899	0.544		6262
PANTOTHENIC ACID (M+H)+	219.1109	3.35		6613
PANTOTHENIC ACID (M+NA)+	219.1114	3.35		6613
PIPECOLIC ACID (M+H)+	129.0774	0.958		849
PROLINE (M+H)+	115.0623	0.69		145742
PROPIONYLCARNITINE (*) (M+H)+	217.1314	1.667		107738
SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+	257.1016	0.714		439285
SPERMIDINE (M+H)+	145.1577	0.537		1102
SPERMINE (M+H)+	202.216	0.54		1103
SUCROSE (M+NA)+	342.1129	0.683		5988
THEOBROMINE (M+H)+	180.065	3.535		5429
THEOPHYLLINE (M+H)+	180.0651	4.313		2153
THEOPHYLLINE (M+NA)+	180.0644	4.46		2153
TRYPTOPHAN (M+H)+	204.0875	3.669		6305
TRYPTOPHAN (M+NA)+	204.0874	3.67		6305
TYROSINE (M+H)+	181.074	1.343		6057
TYROSINE (M+NA)+	181.0737	1.345		6057
URIC ACID (M+H)+	168.0284	1.025		1175
URIC ACID (M+NA)+	168.0292	1.025		1175
URIDINE (M+H)+	244.0693	1.382		6029
URIDINE (M+NA)+	244.0694	1.381		6029
VALINE (M+H)+	117.0791	0.904		6287
VALINE (M+NA)+	117.078	0.903		6287
ZEATIN [ISTD] (M+H)+	219.1125	3.955		449093
METABOLITES_END
#END