#METABOLOMICS WORKBENCH araskind_20170619_134736 DATATRACK_ID:1029 STUDY_ID:ST000726 ANALYSIS_ID:AN001138 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                      	NEGATIVE
#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
16:0 LYSO PC (M+CL)-	200227	163785	69897	215106	180785	175529	200817	189644	144603	216959	211291	194424	145526		209519	199514	158575	213566	207927	193908	140814	216592	93635	198637	142136	72088	215797	188958	142908	93104	187744	191792	153282	198971	208384	201405	157080	201726	133277	189515	176043	207352	206037	175881	122581	190769	162904	179531	133389	54723	198957	172135	131916	196208	188568	194440	143800	225063	224707	185811	100796	217044	227654	206705	125723		199564	202436	170538	216669	146027	223581	213519	192028	137748	212754	205469	199552	138108	207497	173830	210439	224599	197206	172681	214675	190218	186642	218805
18:0 LYSO-PE (M-H)-	427144	92278	945621	1027511	400797	211069	338542	237447		708058	347881	417506		497661	555260	425976	63011	520628	228159	265617		513331	680364	233581		737641	665973	195219		397636	102053	372393		503187	669195	344927	98155	391641		162189	142877	201609	245952	125279		166283		125210		110273	99100	112943		114767	163819	403029		1244803	1181329	237902		746868	713139	539778		432491	283774	295411		453437		631978	330108	267900		341885	356116	354782		338188		552843	976314	255496	100505	911653	139000	245481	639237
2-HYDROXYBUTYRIC ACID (M-H)-	158132	94049	439612	369192	274650	245888	648822	183673	198787	441343	295190	322013	183461	268524	241636	195955	206139	19893	202653	299304	197430	104969	171159	221149	206847	43762	135652	303238	40542	103665	304024	246579	169622	169611	216975	233100		424419	252602	118393	165156	185796	156751	323478	211148	139000		276283	208094	155341	226355	34914	138998	162262	100554	245518	129307	62020	98489	389663	89526	212724	189059	24813	143909	132068	112470	210885	130802	250359	139518	131777	125029	181337	123763	57182	115401	156262	167759	160473	105571	224925	149386	186285	166444	195457	96632	154546	189516
3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)-	144419	240680	217509	229504	342969	207253	109708	157278	104449	160836	155256	147868	108245	114952	96184	93899	193896	181226	165008	239301	185586	116054	89259	258280	209360	234584	194400	320237	257867	324897	279938	172688	173918	185074	134787	223085	158134	200548	124302	196304	334280	138844	298968	261847	229023	286662	214152	286798	176108	233193	162468	225635	201657	69432	250990	271829	198882	195028	208038	190520	186761	213547	179931	198655	188735	218396	242543	118502	251764	177381	103747	100043	110792	205344	176278	165900	211703	244559	190924	248624	207188	167665	170427	219851	164250	186270	163568	115624	203298
3-METHYL-2-OXOPENTANOIC ACID (M-H)-	5125158	2107301	4059821	2166406	5179439	2008784	554521	3527039	1426475	2921919	2247926	3843778	1191703	2416282	1560508	3508133	1797222	3322848	2087163	6702003	2272851	4210880	3408206	3193239	1025031	3522412	2204731	3768962	1599282	3237874	1623935	4085517	1950166	2530955	1503494	4671540	1965191	3845089	2169134	4060904	2016356	2739046	1871617	4481000	1156722	3844590	1855191	5100277	1979662	4454266	3254368	4658604	1634733	3914042	2753566	5205184	1826814	4626227	2200354	4794151	2322129	3297235	1830068	4131029	557017	3483048	1987040	4262759	1728800	4610929	1175183	3076716	1751923	3641181	1701394	2906480	1845471	3658531	1229609	2674999	1425177	4012891	2338886	3590508	1098470	4356555	2661535	1900337	4189771
3-METHYLXANTHINE (M-H)-			95598	79400			17813			84479	72966					178208	129023	41938	37670			60673	50784			144203	134774	57009	41732	118145	112805	28162	20333	10473	9237	19227	13354					33051	30284			111156	81593	181332	130704	81931	69779	65822	42528	79216	71697	474157	367798	92728	79829	6102	4844	7363	5200	90932	14628	104105	89361	12391	9538	9529	6732	289845	269772	53344	23111	29250	22537	223378	165828	181001	170130	50888	21842	18475	9659	104816	88645	43893	22858
4-METHYL-2-OXOPENTANOIC ACID (M-H)-	8338421	4067814	5722561	2888500	7664684	3441655	1654488	5162444	2739406	4414149	3751865	5672073	2399583	3469242	2066703	5560426	3893572	5610520	3358522	10324535	4812334	7176579	5252830	4921462	2338446	5198034	3594568	6085704	3575638	5035565	2537801	6345531	3740374	3645951	2172291	7937078	4341948	5684448	3849694	6748249	4015639	4160039	2934672	7040450	3026944	5458794	2652509	8574336	4335296	5609583	3775090	6814243	2950224	5750783	4039141	7997121	3724137	7350759	3259751	7118171	4078722	5146214	2769067	6872058	2131024	5401053	3207716	6058592	3712845	6929335	2998720	4834648	2929069	6504341	3763186	3946061	2798393	4918974	2741672	4389109	2423932	5874189	3233777	6604208	3478243	6344047	3997766	3351953	5956583
4-PYRIDOXIC ACID (M-H)-	30553	27688	27547	28320	44644	30671	30364	30878	57399	30026	19241	96977	26131	34411	25903	47520	30386	31516	32605	23367	19537	19449	16233	25303	21282	37050	34289	32608	28083	22822	21626	16681	14519	19630	17825	26743	29102	23954	24220	21440	22407	29841	25597	24795	19675	22379	18580	25024	17682	19771	16850	32462	27964	24737	19357	51461	38814	25485	18391	23570	20884	30953	28716	42747	50004	21798	18504	22413	20090	45773	25204	16016	14427	21371	16888	15447	15402	39304	33464	51666	44741	24885	20482	24699	17212	64682	52601	24146	26617
5-HYDROXYTRYPTOPHAN (M-H)-	16513	15335	16796	16612	18798	17426	15300	16330	15914	15400	15886	20867	16352	12369	13343	20318	17009	18670	15935	15344	15041	17484	12436	19998	17119	7820	15115	16738		16220	16698	16623	12732	18636	15604	17896	16784	12265	11717	17004	6828	15235	13383	20329	17384	17234	13862	16262	14836	15860	14042	16729	17068	7091	16348	19016	15876	15215	13997	19837	17426	21013	20012	21529	14472	18157	15173	19733	18201	21799	14579	14170	16454	14177	16768	15041	16867	21276	18289	17592		22636	17919		14169	16582	14145	18144	22395
5-OXOPROLINE (M-H)-		257444	596191	546578		315668	273392		688358	632539	408090	880140	249973	1169867	580981	310562	272847	288286	313035	431779	405497	982401	544613	326585	331548	387885	482725	391707	320287	452244	352150	353382	324064	488726	457074	314923	237906	191385	211417		259260	372107	379261		305183	399980	292982		309185	526908	525107	336386	309856	300024	328336	384209	333466	518450	536318		311273	376612	334971	253474	232435	311158	355986		271704	339397	277568	198540	204389	327093	252379	396450	430618	315991	253917	171206		305036	401577	261132	245675	411801	268011	283577	420642
ADIPIC ACID (M-H)-	12155	12644	21166	10551	22652	16176	13366	16961	16139	28871	23943	28719	26502	35218	26435	53433	26372	25692	17793	31913	38209	31036	18875	22862	15124	15922	12662	20048	18912	20139	10254	37375		13530	15715	40274	37221	46780	28582	28144	15581	24970	18737	30224		36452	40917	26964	13149	18444	21078	15164	11702	31883	13145	21164	16502	21353	16807	42430	18963		28843	60056	55684	19047	263191	20633	15431	27106	17026	25446	30120	36520	23064	14826	19510	37509		29986		19488	26353	15485		65865	80275	15352	24503
ALPHA-HYDROXYISOBUTYRIC ACID (M-H)-	141282	85555	543448	470933	199828	362447	584727	252965	206800	626475	617793	285235	362730	221802	364510	94883	146795	168924	126865	409498	229472	85991	147366	192658	183518	65289	106524	383591	218785	81740	263859	238482	136216	148325	154040	211680	572377	378700	220647	35385	104631	188125	193596	322080	187840	124406	452651	475126	17477	206216	321333	188825	102883	147972	91775	243064	119507	60306	89631	354702	82535	496240	230659	356776	137640	106578	124539	200634	88523	242420	183077	307584	123006	168862	115754	57249	113478	333633	165975	325027	148665	452152	156798	351588	147022	390796	91026	117665	196111
ARACHIDIC ACID (M-H)-	156726	56634	161135	117601	160749	94170	199474	147564	61548	161342	93627	138528	63712	182454	114981	139430	63404	138042	82041	108165	63892	145207	196686	155973	55902	149340	121648	128448	54862	137128	72659	158095	59705	124482	108771	140571	67060	142122	53995	99767	59497	99479	91291	90259	57047	96211	53000	110104	54021	113196	64623	89920	50680	96471	75470	209483	58861	169616	106149	142902	62905	119920	104482	139473	58580	148729	85603	199844	72101	175092	50760	232366	102840	231137	72633	172733	112583	144734	55317	169799	78747	168340	142185	162502	73197	162744	75190	89974	157370
ARACHIDONIC ACID (M-H)-	3436440	859469	8231305	5424659	2288500	822753	3548134	4325348	864147	8305168	2665524	2316072	552608	6295449	3163717	2942989	750766	6407003	2072887	2496942	556078	4087136	4052220	2560577	502785	3339386	2387538	2675985	695761	5255394	1648277	1024833	493907	2837712	1843859	2281076	563888	4077412	768768	1891162	749140	3042388	2270020	1132595	540646	1769529	673405	2189748	632890	4608419	1954559	1180996	690404	1740457	1220620	2071260	658653	3913874	2162458	1702342	573080	2768643	1957022	3723173	498960	5238624	1541679	2125120	895387	1883456	567451	3660515	1280120	2173749	602497	3160102	1491661	2880748	524780	1542134	1102424	1278236	1494448	2032525	557432	5104646	1055577	593754	1945820
BEHENIC ACID (M-H)-	52993	70831	46463	41899	63278	62567	91750	55974	71582	44725	50301	43890	62709	51790	46507	48128	64916	44116	65001	42853	64564	44296	60515	62461	58631	51453	49940	41071	56510	39678	64490	50774	65238	52468	54087	40689	69711	42711	55211	64534	68654	61691	68037	70789	46907	72786	58201	74653	47155	75002	67791	65626	41850	71364	66297	91187	64134	51640	39630	52019	49344	49387	55987	38316	51711	40830	49789	49170	62991	44189	61424	48628	53350	64320	61001	56555	39812	52866	60825	42815	63102	43875	45925	51070	58813	37888	60606	53156	45777
CIS-11-EICOSENOIC ACID (M-H)-	537404	45540	881330	338028	775909	90929	911601	714025	36382	872981	93658	649679	30193	672459	183421	760823	32386	913408	82803	358215	55416	703377	776173	627967	37838	837375	370072	552267	34630	993891	63338	506880	37558	413582	147674	483110	37138	1080073	45417	331577	47504	371754	159591	226776	29284	219728	36994	400155	32468	664435	85879	194356	29615	220631	79447	511861	32640	537767	108817	867844	38094	359377	128889	771438	29319	666008	96088	1116505	48805	938342	30501	1044179	129093	1132963	56513	689344	131648	749181	31976	1420698	72857	738653	177957	709726	40064	1164200	64612	76865	597904
DEHYDROASCORBIC ACID (M-H)-	474426	392251	20206	23493	744762	393982	3601	691613	412617	21809	11515	412021	278728		20581	723260	244591	387594	181677	502022	296152	466608	389815	449262	294539	339321	326138	580143	479263	565032	533779	467819	300019	379616	403285	520907	321268	652994	358154	660694	413481	447428	500218	611152	198310	896078	531123	680777	409647	604328	206452	399435	276676	483762	611066	678411	275529	420176	671236	770954	411475	385062	348410	510802	399610	413033	485140	642054	437144	636565	141931		249389	495140	213202	429123	411843	620860	143142	274991	422194	629693	375804	549990	167896	421489	413396	251725	541823
DEHYDROEPIANDROSTERONE SULFATE (M-H)-	9276681	9660124	9613048	9216056	5788739	6024133	3934098	16666776	18321885	22171645	20144765	15589089	15478301	16389647	17384464	8979700	10427611	10178140	9574759	21619436	21358236	18708042	15974533	7191847	7116544	6882035	7211092	18954994	20700295	17110436	17378803	1045961	1677614	1359236	1086616	4437585	4232530	11330502	11411173	3320676	3531884	2849643	2813156	8288737	8538855	8424149	7086852	24551313	23442375	21662404	20854457	11041640	13599468	9973397	9273630	5937319	6227137	4553499	4525793	1244820	1406403	1739479	1634994	5601960	5826286	6720333	6075615	11728970	12753850	19077242	19520619	18091875	19306983	6674660	6601392	7127237	7437819	19813367	20054054	17654977	14915167	5595292	3364866	10124504	10593234	11134135	9261465	5890219	4726823
DEOXYADENOSINE (M+CL)-	159901	168347	291474	244247	176380	185267	143352	179729	33965	230796	223836		172102		143658	141938	169591	153117	130734	182913	170840	113767	122786	179296	147273	161697	144378	249825	178216	205379	203577	178677	151356	158501	160321	161558	142084	213563	177221	185706	150433	161630	122008	208822	158460	130324	109610	193252	158946	188207	189035	128782	123647	93632	96256	172828	123995	116718	82841	274446	175266	188784	139639	126188	114351	103495	76319	158178	124132	189896	164643	125678	101946	146387	130557	111142	87554	129264	131756	120143	105055	183836	149576	160206	153059	164217	123180	164063	158234
DEOXYCHOLIC ACID (2M-H)-	4448	10452	7036	14966	96470	18224		27567	16025		13685	32902	17298			7567	14309	30150	21924			18031	11143	14275		15865	7481	31437	7785	22752	16688	43488	14289	41666	28581	40639		4564		27887	6159	10501	3899	3530		7959	5888	23444	4160	27295	8849	4068		13737	3041	77604	26151	174034	77940		5395	2081	1565	173552	1854	7462	8094	2362	4260	119352	8890		9664	4320		8095	8119			24472	7906	227412	17550						283302
DEOXYCHOLIC ACID (M+CL)-	24558	23625	18648	27232	54093	28282	14217	29569	24873	17443	29275	43098	29414	10300	17292	7352	22194	31414	27124	11114	9285	22128	21600	21441	12063	25836	20174	37292	17106	26268	27433	31200	22094	34993	33007	36537	12581	23342	8904	22341	21077	17006	21628	10748	9711	17695	20374	24729	12377	29749	18422	14804	9925	11406	13996	80167	69701	74668	60575	13661	15278	13884	13283	50822	10513	20161	36934	14343	13783	60413	20576	14727	19993	12584	9879	32867	20569	17145	11242	31910	24873	36404	44125	4821			9146	13042	73393
DEOXYCHOLIC ACID (M-H)-	397209	305841	237332	349404	1078705	388591	189188	544323	394260	221997	373256	590097	396039		105605	396454	350815	529093	444749			337823	322766	364668	84038	376604	217270	539801	246663	445823	370895	661594	349325	630569	512746	640996		192179	67791	286716	292926	160723	173897	164800	101700	190440	177928	377479	164579	581330	278562	168267	66846	157669		1568911	1437717	1544057	1266724	131599	208750	112460	100283	949184	123436	177568	216772	117973	164622	1119661	291833	296590	300224	199907	104588	298503	263560			420553	251187	625740	784801					158912	1352171
DEOXYURIDINE (M-H)-	4875	18836	23696	21258	8130	3323	2678	5179		11173	5816	11445	7298	12057	13304	5287		8372		4589		5422	3531	3905	7239	10755	3706	1922		11572	3906	6201		6675	2862	2508		1758	6237	5667		1567	2595	1012		6458	4321	4806		3935	2373	13301		5676	5132	9629			8245	6031	6013	2260	6691	6716	2907	4360	1397	3962		8315	6750	3825	6020	6706	10261	10022		931	3648		6868	4748	11332	8965	3300	5065	2414	5080	8451
DOCOSAHEXAENOIC ACID (M-H)-	2069994	452609	3220379	1897320	2078919	564452	2692743	2018351	335433	3721988	814758	1107812	190983	2443782	909114	1207416	209487	2379768	450427	1291186	198659	1830676	1668337	2242056	362603	2025130	1255241	1949822	297912	2081614	404577	645380	233192	1539934	614079	1465091	245666	1896897	293178	946589	276071	1021609	582254	894110	282438	1228155	283338	1547302	256521	2212430	590207	755288	257820	1014262	471616	1858544	348687	1447184	552816	1165835	208111	974457	461698	1575266	154278	2189198	575323	2259476	525366	1182760	163987	1193889	338095	2155867	268109	2241164	606587	1424099	152430	1697461	261544	1060868	418651	1476869	216502	2751187	334490	212315	918965
EPIBRASSINOLIDE [ISTD] (M+CL)-	540575	547015	556996	539713	542242	538086	606302	536739	535643	549525	535585	531247	537149	505343	549795	527463	538478	538165	555742	544953	533981	546881	561209	556166	558036	573757	568214	560017	568816	565957	544123	530181	531582	531005	559253	551072	573983	589903	560382	548406	564388	537694	554123	592685	572613	579063	577081	564893	565432	577162	600997	603572	584402	581567	578277	587173	587317	570060	588047	596253	537586	547966	563496	553430	556770	545526	544498	536666	583422	484460	557341	543139	576570	579170	552721	564624	564633	561564	582817	575731	579658	569839	568036	586707	573214	532164	532371	582744	567235
ERUCIC ACID (M-H)-	73491	11567	76838	43498	93443	18784	54133	53046	10656	75513	22585	51898	11802	67044	30505	53089	9890	67871	17722	44667	12001	51135	70907	78028	10213	64671	38665	54728	8940	70461	13817	47462	12005	39204	32663	53726	11415	72650	10103	29573	11522	30823	21131	24309	8233	21283	8864	34774	7804	39389	14366	25445	8524	26735	15548	55245	9702	50918	22739	56833	9370	38370	20409	62709	8940	53084	18698	84255	18102	62779	8712	77491	21692	89786	12774	57832	27385	187375	10531	108598	15972	78270	36269	58953	13867	78351	14338	18824	60748
HEPTADECANOIC ACID (M-H)-	444401	126664	548111	332001	371194	212059	427739	266909	108694	294348	181592	291369	165292	321538	186506	380721	239879	125222	99861	217111	237326	334572	340530	386788	206199	366124	234282	303519	193553	366063	203669	187617	162685	221992	173603	299161	177349	335932	204650	267762	191852	267035	215708	210522	202929	219676	212278	280548	243029	336724	148341	248310	115171	323338	266267	299019	99199	317510	212166	349061	227484	273983	231389	264519	160542	197472	123402	371402	87787	434240	232958	494936	239618	202928	134254	243620	126853	238327	190365	326557	176241	375845	231508	323417	188828	400007	222493	208596	338657
HIPPURIC ACID (M-H)-	221272	194685		3227148	1607182	464664	403780	615372	362658	599686	3128395	560905	257237	351118	2250299	300364	218836	393664	3833995	673167	276375	198625	5394234	271315		134718	3139522	308804	257155	302961	3351899	700488	269531	369050	2031497	354822	159344	413837	147393	519655	236964	103254	3833060	790450	478685	202276	2940411	438978	197669	141842	3169463	425931	234044	202792	3302217	310668	263452	158752	5136797	141535	109799	152229	2415218	571208	193222	836162	7706716	526515	235170	710239	243811	296477	4287439	287689	160211	485088	2820194	757122	303057	1888284	5029296	359037	3305063	883848	224069	540535	4784863	143698	232444
HOMOVANILLIC ACID (2M-H)-	13722	13732	14201	12882	13305	12995	13321	14445	12220	13628	12454	12602	13729		12357	14489	15477	14760	14921	14460	14449	15774	16236	15105	15184	15755	15778	13632	14282	15794	15669	13572	14883	14914	15340	14989	16019	16668	16367	15872	15835	16454	18505	17567	16716	18243	17801	17085	17327	18103	17668	17736	16281	16291	17496	19475	17872	19510	19671	18778	1578		4291		4553	1823	1357	4291		4475	4554	4829	3116	5943	5139	6133	5485	5583	5694	6458	6759	6153	6448	6232	5841	5229	6224	5329	6022
HYPOXANTHINE (M-H)-	19284	14538	10147	4450	41115	61055	11960	132363	6057	37965	25574	68522	37376	32571	33569	87634	27154		47590	33901	32136	32050	25000	73874	10864	16421	27421	73740	29422	38130		31308	57904			29819	54785	49243	34900	56250	11584			36167	14128	29593		9319		7292	22843	87506	21292	29347		7157	9853			28288	26452				16070	7664		40040	15519	12983	19668	5686		52004				43150	38347			45473		48542	60474	29916	26815		
ISOCITRIC ACID (M-H)-	1007397	388228	38272	62222	1034836	789719		2033699	1805252	66443	28609	1560268	1142223	129302	67410	1482333	520224	340306	310497	543075	454222	1231974	1042541	2009864	1149337	354522	829382	363909	1715465	2464368	1672179	443265	803314	861353	1651543	429136	1998020	1263979	910216	2233470	1307071	1314892	1292187	487760	506209	2053387	674285	1312692	636339	594456	1317312	1628456	237749	154177	2093013	426163	1159899	1762855	563565	2079978	775627	2073271	773338	1420876	1658293	350047	986975	360181	878359	1402400	1653243		303260	1637266	478532	540611	453678	937627	343345	188037	118952	423056	504774	198833	397609	645206	986994	320424	346378
ISOLEUCINE (M-H)-	373453	743256	1465232	1073066	1911423	899851	761057	1147877	671265	986698	984251	1316015	532242	1250465	852622	668209	609887	1062138	730944	1775565	780007	1420325	1223172	1214199	536633	691788	875885	1733942	698352	581029	878262	1448952	750650	1235279	772092	275870	781782	1114674	911635	1363539	810484	1252467	898819	1431105	502064	1178056	686007	1936196	865105	1384560	943729	675461	745360	579615	1144953	1833126	758810	628781	910338	1410623	985185	1560037	1079158	1052365	370719	893825	685371	1098920	518104	1297778	444903	1027125	671904	1230349	592137	1242019	787657	1397335	427396	738176	577423	1512333	1263318	1079563	505880	996854	723925	880447	1591366
KYNURENINE (M-H)-	44450	42947	41975	44883	77942	53511	27600	42567	37232	39015	39583	54525	43038	34864	41225	50098	45932	50853	52034	38605	34903	39645	40136	58768	50638	53338	49063	51507	49116	48040	50858	31550	35460	55905	47957	46398	46108	28201	32760	45684	52086	43905	40696	47701	48598	50137	44197	54890	48063	48387	45561	51121	46531	37745	43576	45665	38685	35400	39035	60932	60087	65230	61798	34034	25949	41501	40480	42766	40394	43223	34196	33444	35598	35342	31845	27354	28802	50986	43507	42028	47868	69396	62092	31356	27180	34152	32554	55346	73915
L-HISTIDINE (M-H)-	21394	17382	16853	15645	24254	24804	15724	26804	14686	17837	10077	25429	21752	11959	9261	24565	24258	17641	13051	33473	23221	15849	18760	27027	20806	17628	15878	30131	24375	26123	20618	33537	23445	33938	25619	32378	25531	18838	16150	26537	26251	20386	13353	24248	26062	21038	18832	33443	29323	22366	14953	27473	23960	22336	18739	29462	29466	17216	19014	19649	17977	26182	17170	29012	20775	21920	15885	26354	19175	25532	22508	18009	16764	26920	25546	26733	21940	27386	16584	15299	10001	23859	7862	15520	17014	16436	10710	26822	25388
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-	980464	976571	934234	943202	920904	975882	1064466	977231	943415	956008	977574	902415	1014749	929163	981259	961199	1023755	961894	1020502	946218	1002461	1012051	1027766	981580	1023681	1001594	986165	965672	1010930	957357	968019	933548	972220	1004067	1037521	981865	1022933	1062898	1029464	1027713	1029911	1060849	1092327	1061206	1050611	1101860	1097934	1054739	1067117	1117753	1129834	1102107	1039461	1058129	1114713	1060050	1078525	1089543	1089348	1112750	996315	988258	1035564	951768	1021865	960883	997592	972910	1043963	856169	1012443	1030389	1045018	1025868	1035801	1026776	1035753	1023164	1104499	1108808	1090385	962344	1047766	1109729	1090739	964707	1106568	1048815	1042244
L-[15N]ANTHRANILIC ACID [ISTD] (M-H)-	240875	212287	240644	224109	129583	162890	238047	211314	203586	220186	217555	141756	152534	131735	122316	196972	179369	102379	105035	94360	100654	194248	199444	173836	154983	154167	144991	102645	90602	86893	85010	91237	92171	101006	115193	133684	124832	185134	162526	183986	150067	219134	234588	139461	122944	297694	295339	142694	145921	184104	190417	215130	194309	176414	172556	223012	187364	333164	328872	166955	128824	75168	90961	53261	56451	48149	60354	164550	173784	97967	117486	218136	218832	140330	126644	209485	219707	225825	254279	247322	218993	105234	264261	133992	134025	71007	92933	114731	240485
LAURIC ACID (M-H)-	144691	34081	139484	53198	164924	39162	108814	206461	29227	156570	53225	125186	34874	156223	38039	290816	41146	306124	57802	109871	31140	180006	120505	208458	41299	156852	78353	112722	48064	122403	41525	83268	39665	156402	54148	145195	32727	92455	33625	111839	40931	158083	104986	158774	29992	230974	45379	172705	33899	340727	57403	150611	30296	145063	74194	161833	47253	207806	66565	256102	46651	140193	53549	220255	36275	220995	54331	255745	36084	221712	34061	197563	58592	174492	31639	158961	50001	238318	32295	200638	39512	124470	54445	172766	29773	224903	53797	33460	160384
LINOLEIC ACID (M-H)-	20597476	2538254	23709452	8732615	19629228	3121547	20648075	30539104	1919884	30535437	6169998	14867745	904484	21673511	6157776	20157630	1250615	22141985	3288194	14301901	1207505	24249713	20448113	22982582	2228833	20179288	9715996	13113300	1806636	15056850	2602456	10130840	1745691	13772846	4947272	16266449	1458813	26399245	2397115	12086676	2643631	12850824	6468210	10524118	1078211	9914570	1770887	12267858	1493845	19400433	3179750	9336127	1352044	7939398	2897847	13238297	1576797	13613197	3392630	6979466	2325745	12800532	5124399	21333693	553038	19586500	2791497	11129115	2793743	8129349	807200	20974710	4864351	5936042	1474231	8058721	4312099	18071552	710340	5002792	1845816	4523809	3777367	16476516	872337	24582899	1871000	1800763	14533083
LYSINE (M-H)-	9884	7421	5440		10195	8067		9038	6967			6316	4853	4476		7744	5168	5516	6405	6572	5943	7265	12655	6688	5687	6441	6028	6900	5589	9128	7529	7711	8527	6789	5791	7931	7177	4889	5594	6820	9109	4750	6742	6819	5433	5887	4484	7550	6792	7150		8410	8503	10299	7827	6303	5584	6212	5870	4905	4931	6619	6954	6632	4389		7365	4388	4589	8139	5108	8234	6147	4286	4988	5640		11060	4072	8290	6301	9185	8739		4287			7739	9111
MALIC ACID (M-H)-	24831	28084	53484	48202	57398	37362	12433	48335	36553	69193	42367	47947	31648	56926	47880	48521	17768	30353	21325	66230	40948	22716	13899	43896	43116	17558	23630	47499	43345	44409	56779	45049	28114	34357	35146	34758	32764	32667	23065	57686	50288	36570	39935	45357	35693	49201	32073	26019	44510	37573	32794	37369	28782		22258	31655	30632	36152	59969	42383	26004	37494	27907	29071	33954	30987	34447	31030	5479	19540	35850		11740	39865	22929	39709	45527	46043	13741	6144	5441		16152	13623	35702	32156	29325	56752	47125
MYRISTIC ACID (M-H)-	1225686	504665	1249738	650897	1231651	548985	1144397	1608399	481308	1329835	564974	825275	435327	1067925	510106	1530032	508364	1630674	584702	818008	483388	1246408	1142565	1302695	496051	1053132	681403	882180	481479	992300	500437	692654	435749	888312	536864	915000	435093	1021088	461548	1017804	521700	1082849	769561	1101729	476004	1231692	510489	1154029	488179	1744736	610143	1068513	498317	1085396	610659	957144	477707	975751	555793	1508101	497543	842726	575152	1211979	420479	987980	421316	1727931	463074	1463258	449015	1209001	578536	1157504	429940	984372	465006	1073826	398330	1270396	439664	1088446	519567	972936	414387	1216492	428766	448477	1030473
MYRISTOLEIC ACID (M-H)-	310231	36598	282415	78025	346681	31609	224235	442173	28505	325954	52702	196428	17235	256617	25291	548542	22285	587409	51348	196882	31164	437461	192538	376042	26971	253298	56764	206532	29324	225981	37809	91766	22564	138578	21829	183601	13608	207241	38360	228786	41294	242879	95592	277133	20824	428411	37994	331570	22422	464928	51598	207370	27500	179617	23401	218937	27718	255939	55664	574358	39054	181484	49658	449679	17032	388948	38516	296988	19924	556568	20519	311153	50215	247891	20727	206449	18799	405225	14159	447651	41646	234273	32248	125495	16966	185789	31549	20319	263488
N-ACETYL-DL-METHIONINE (M-H)-		10972	7126	5733	15396	11511	3291	15208	10795	7543	7523	12410	12157	8727	8906	15579	12591	14678	13129	14514	13065	12698	8933	13522	11889	10143	9340	14693	14667	16285	15253	12407	9542	8931	7049	13685	9911	10676	9369	18153	14244	15566	15058	13274	5716	14589	10613	16479	12331	12054	10302	12377	11097	11203	10728	17165	12614	12584	9059	14622	11046	6399	3818	12980	11918	12347	11662	18928	18900	16261	12108	10675	11101	14759	13492	10946	13111	16286	14178	13978	14782	18931	16422	14533	12526	14060	13451	19989	18733
N-ACETYL-L-ALANINE (M-H)-	102210	89363	103600	101603	135338	87032	136729	101979	82086	113118	82326	142952	91554	75174	78136	118238	80876	116228	99707	118707	81855	105674	104171	132124	80189	96750	76000	128658	96475	109800	112724	110969	53458	98762	53747	113497	74499	82445	66806	132558	84911	83536	90299	137809	81136	109197	91701	148329	95574	123061	97549	99264	78321	61916	89313	127554	80548	91527	96222	117700	107971	99205	101103	92242	68141	112594	80715	142624	75845	142442	77185	80102	59134	87436	58761	77126	64741	124375	85348	117522	87534	167364	111853	119096	67410	137618	91973	118412	128603
NERVONIC ACID (M-H)-	102825	35710	124610	75317	118020	53103	157298	99131	32498	136585	60798	120352	26457	128421	79922	95241	27021	128069	55108	96163	30151	89942	92900	136156	26450	131937	80850	103519	22972	119942	39139	110455	36785	92836	63353	121719	38822	108487	25683	89699	43752	92908	63428	72332	17521	71726	23111	105768	19479	106304	49594	77711	13763	82848	57071	105175	30013	84393	47663	92855	20903	80719	49832	125533	20913	117099	54990	116066	36000	112951	26521	144547	61292	185141	44592	101064	54387	137169	29914	160039	51990	152553	88274	91120	33225	98530	32355	56008	124791
OLEIC ACID (M-H)-	31854537	2380910	38210467	12552010	32623227	3352575	35717558	37936318	1639244	40820449	4961485	26796172	890992	32173938	6057187	32439337	1232399	37296033	2899791	19780753	1134454	31462175	25762998	35757086	1861288	31413903	11231480	26515058	1645419	31786629	2387894	16750006	1629439	19295831	4611874	24569932	1218086	39550415	2089332	19553762	2656970	19773637	6340205	13852901	918418	12578202	1537554	22165605	1530474	33260445	3478935	11001099	1204495	11464154	3339636	25320539	1715747	21678668	3612781	38720697	1892970	14213971	3804792	37515397	564866	29473379	2454544	45656675	2183920	41832241	902661	37521644	4493529	39659795	1498216	31827910	3340474	30533944	767832	44274230	2023113	35141119	4435426	24778216	890802	38496329	1717431	2020660	23486576
OXALOACETIC ACID (M-H)-[-H2O]	3473	339076	538142	552603	321127	326345	602385	341856	336335	575280	559954	293910	212749	586340	530847	369173	299125	346631	391407	306128	322104	406310	406423	338633	340136	417991	363187	286620	295618	388064	345191	327533	325497	294439	362493	304187	336907	309471	339351	322609	337072	308418	387749	305936	338342	362359	413552	325854	308035	330524	313181	328532	322897	397016	368860	326175	332883	413486	350142	335351	357509	352316	405866	351983	346883	407320	427005	290792	331746	340240	306864	413566	337227	310254	343602	326179	373597	320928	363862	336060	411883	319091	316939	326913	264193	335081	400196	275312	354013
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M-H)-																																		4817	6338													35349	16159		2926														3717040																					5611	4309		
PALMITIC ACID (M-H)-	14750278	1450937	19577902	6956430	12510776	1958059	14123367	17776557	1519904	20222162	2672084	7975112	1168545	12008549	2989714	12778682	1707860	15731517	1925494	6146212	1380756	13429648	11210163	14523791	1688314	13670660	5532605	9768957	1522328	12001570	1521534	4562750	1322474	7230557	2343173	9299654	1381602	15927765	1384820	6472174	1765343	6932182	3329492	4252613	1451003	4305469	1623158	7028254	1754948	11984331	1891104	3927785	1610068	4151856	1968314	8228045	1579897	9676936	2506214	15007169	1863801	6008482	2516644	13410285	1250700	9569081	1496429	21773795	1619157	15934319	1631060	14713430	2353681	14567797	1266826	13079581	2037409	9430245	1213757	17525650	1427341	14435508	2655123	9620411	1387829	17478246	1529033	1567996	8966443
PALMITOLEIC ACID (M-H)-	5546627	794054	6332602	2077404	5619206	1010022	5296990	7355936	534635	6929345	1351140	3593932	330574	4938453	1339731	6454386	424072	7738898	1069850	3513141	817784	5526099	3436516	6166130	602761	4525220	2017804	4057439	589884	4441275	846392	2398892	441628	2832413	1196904	3172731	360154	5304265	671597	3745485	800618	3911392	1955769	3467202	350289	3537533	575326	4349017	444689	6305486	1056946	2851632	414282	2421043	733794	3482394	523311	3349084	1235594	7031086	623477	2508517	1103290	6510753	285386	4747623	747091	4831502	531410	7649347	339203	4669850	1407284	4667307	361234	3724989	714687	5418721	292433	7755719	647438	4189972	776348	2314331	286050	3274202	431274	465537	2995848
PANTOTHENIC ACID (M-H)-	28623	45845	52110	45657	35736	36298	26671	46211	43391	59213	36048	29283	21333	28061	18325	34784	42422	40863	39141	20929	23354	26406	21728	28842	26362	20200	32855	54520	51601	57384	47695	26074	32568	28873	27665	34187	32364	32099	33879	51891	50200	56778	59396	39321	37488	36771	32270	30799	33041	44224	37042	35024	34775	34691	35163	40368	39905	28723	26886	52505	45790	46469	40103	42592	35225	38012	2198	32637	28440	26021	18769	29112	26195	38044	36717	38375	38336	41166	35065	60119	41762	39479	32716	52669	42981	84077	66146	44451	34324
PHENYLALANINE (M-H)-	2890078	1826988	2430217	1853048	2813128	1977797	1321388	2300885	1750327	2650381	2625269	2477930	1830517	2940295	2417131	2731509	1909326	2260970	1935142	3152776	2161687	2767096	2460119	2745183	2003596	2450887	2009148	2828737	2092894	2718693	2069884	2471057	1754057	2278181	1598776	2905787	2025162	2080351	1841947	2905679	2251703	2523629	2262144	2692973	1735560	2202837	1514584	3099642	2002764	2599902	1812856	2703886	1716531	1842743	1847362	2704187	1685382	2168437	1702880	2684415	2129843	3248881	2689249	2199838	1260863	1900794	1474169	2157229	1652160	2142857	1358476	1704903	1392550	2430071	1884456	1957781	1545995	2675019	1963802	2270384	1888137	2543030	2050257	2217937	1652835	2180936	1796521	1985490	2455227
PHYTANIC ACID (M-H)-	76322	28076	122776	97808	101762	24046	99307	71658	15387	83279	21763	79680	31833	115856	46923	93627	23271	160041	34464	46454	18158	127048	125221	78863	15519	100417	64541	74289	15704	179703	33978	75927	17405	76891	51068	76729	23963	72340	17586	48947	20040	62088	43546	51744	16729	72614	28694	64093	19859	108436	46369	58180	26996	67547	39969	65608	32765	90319	34245	70604	17572	93653	44261	96063	25444	106251	43278	128562	19022	134120	17155	107937	26349	119349	25378	96668	51050	66217	20328	112525	28013	162018	127984	104014	26531	142834	30508	29529	255039
S-ADENOSYL-L-HOMOCYSTEINE (M-H)-	54728	27417	3058	30310	4364	33115	34383	49171		2311	47511		17046		23152	78726	47976	6934	10577		67339	26801	23351	139832	73413	8886	9745		74597	6563	55501	12906	65033	123726	50629	8107	55017	63730	38837		65606		55060	4567	52392	3825	8436	9007	29225		5368		26573	4512	3764	46066	17658		2399	25874	15843	2542	3138	14978	6219	1711	2530	18173	9506	8459	2721	1792	647	1299	11231	18088	10683	520	3844	1474	832	10932	8956	8657	3452	949	848	5388	1070
STEARIC ACID (M-H)-	6184273	2437615	9805969	4463965	4945501	2777614	5670544	5569817	2286391	9996438	2628511	4472029	2016337	5485297	2576078	4503741	2317165	7149274	2773289	3436991	2239784	6328688	5468966	5546398	2321491	6258873	3304546	4620810	2268437	6255449	2750947	3414577	2222224	4212811	2690778	5315717	2345902	6173893	2238418	3385913	2290508	3468719	2731908	2804027	2145482	3134200	2373580	3530069	2340751	4178704	2609375	2951156	2204212	3525043	2608285	5401944	2147332	5354923	2711219	4958818	2390011	3979901	2997666	5336828	2023393	5142726	2169571	10198988	2118711	5911108	2329820	7598223	2651499	5967028	2077002	6518952	2382513	3892636	2134358	6703912	2531484	6945353	3155671	5529403	2255621	9780439	2598030	2456259	5826692
SUCCINIC ACID (M-H)-	149422	134581	207817	200416	245809	103595	153809	180527	146404	207544	155714	128471	102792	105145	123728	195592	133805	202915	200586	197206	124217	113493	174198	183888	135539	202679	129686	269336	155167	242592	276460	142719	125806	325635	439309	170267	105753	198634	126710	179165	156445	323939	325119	196035	131201	245911	213605	223581	135885	219326	181097	205731	126167	197497	251353	246787	132320	166162	232873	194460	136498	325938	435413	134349	122833	190412	129952	164303	139010	163874	104195	157072	173208	180118	158592	271160	224435	245282	109658	167513	165028	195909	244635	200002	134277	275140	235772	100035	203758
TAUROLITHOCHOLIC ACID (M-H)-	41496	22197	41525	33413	56207	26070		57141	16650	52819	37471	30482	13551		36036		17451		44516	38731	17727	42592	41203		20066	53152	42449	42272	25825	39351	21426	19726	14440		16415	42229	13487	34156	26176	35605		40448	27511	39426							20257		14067		20114		19081	37819	24537		18093	32367	24135		11832		15665		24310	85310	13241		24816		20476	37988	23469		20085		21177	34822	26286		13790		17144	19255	42758
THEOPHYLLINE (M-H)-			81601	85408			7299			13414	14402	2908	4459	7741	6258	28694	27822	13683	17428	8625	4481	108824	94261			74335	70769	8276		263133	273680	34207	31641	148877	130534	33682	28548					221572	197077			3562	6760	461805	417359	42153	34502	10386	11921	26794	19746	78589	100294	341098	339172			22295	23219	55480	65280	262317	277111	28268	22272			73390	86670	58843	26936	39368	45396	32813	32434	552934	548605	24086	114301			97729	95094	18729	156259
TRANS-ACONITIC ACID (M-H)-	169029	206647			273525	146906		272496	215068			151445	113895			241292	135738	82039	366429	146759	111196	357231	329708	216069	68033	222670	184671	177985	138392	277802	261154	169217	139850	214447	173341	239698	116993	231723	170454	252213	99422	233767	254898	146639	131268	293904	306148	293869	182905	243683	176254	78029	106080	376634	278232	278339	137732	339615	262915	301344	158556	202020	87272	237141	170095	93276	305003	232703	200357	333910	145644	63799	56778	219330	140134	197022	209091	124776	214084	115413	389305	247342	241184	249316	161289	261980	332864	167329	343185
TRICOSANOIC ACID (M-H)-	6374	12792	5219	5020	6997	9666	9569	8119	16244	6520	8859	6815	21782	8718	8658	7707	21161	8270	11943	7124	20633	7843	7870	7744	22897	7478	7869	7256	21522	7858	15066	8745	15045	8970	9426	7568	15354	15488	20972	8565	13994	10785	13211	11814	30682	14065	26881	11489	24035	11132	15681	13280	29829	15531	14442	6382	15671	7132	7251	8386	26823	9567	11172	5819	22159	5995	9721	6181	11330	6360	19930	7422	9165	15434	14769	7057	7456	6738	17734	6466	12105	6137	8999	7805	10401	5807	12359	8445	7240
TRIDECANOIC ACID (M-H)-	8085	8140	6502	4075	7710	4182	6530	9362	7473	7328	4456	6085	9133	7152	10621	9830	10062	9701	11718	5649	9113	8582	8588	14985	11157	6723	5700	6195	9417	6700	9090	5840	10312	7866	9621	7284	10757	7064	9699	7803	5004	8765	14380	9240	11359	12236	11838	8151	9843	13692	11076	8910	11350	19080	13782	7356	11707	10179	13703	19462	11253	8743	16405	16477	11249	18547	16227	15312	14621	15447	14708	11683	17047	12813	15548	18706	16846	12357	14397	12928	17796	21725	19610	13773	6136	17068	18679	19908	17678
TRYPTOPHAN (M-H)-	7510410	5096113	7006209	5965073	6226676	3992710	2743137	5155417	3977724	5222088	5475100	5746552	4269231	4781699	4670874	5200505	4342303	5098759	4634227	6849695	4826493	5732164	5282377	5409335	4179751	5817825	4762870	5415802	4188598	4559046	3973967	5100072	4039368	4297883	3428378	6116305	4184429	4510215	4317938	6337788	4797560	5200173	4653538	6419993	4367498	5711566	4273197	6355568	4210559	5556291	4431700	7565619	4567614	5913834	5462903	7154492	4152536	6042401	4940531	5489588	4618194	6667932	5437783	4422198	3524762	3979924	3392728	4865260	4069100	5167327	3814242	4281107	4017599	5062630	4095574	4467832	3901848	5476643	3851877	3863958	3631747	5707856	4496189	5477920	4178569	5548670	5176353	4030705	6331948
TYROSINE (M-H)-	1328141	775945	1123204	870118	1267624	881456	902897	857220	645103	1064925	887591	770951	350012	753025	559567	1064431	749834	617072	536363	1122318	853271	1354057	1186675	1274872	868897	1091055	837847	1376047	827560	976384	737202	1112153	798982	1239478	788410	1072063	784310	668073	685082	1325479	951365	1086601	912255	1217829	894686	1119073	786259	1018578	767292	908148	620302	1448356	863315	1186385	1096621	1242878	728138	881587	800812	936495	774975	1413580	857630	808924	525087	664388	647433	895592	742685	639107	392712	529947	404953	1508765	961149	1345753	1013459	1075733	572462	549768	638894	1113192	1030704	888579	595099	645367	547343	824756	1378471
URIC ACID (M-H)-	9335647	8747261	13885558	13313191	10448519	2727361	8421709	9785748	7524496	12115785	11733193	5933753	2648492	8726343	9311566	7633210	3450793	4947646	2979511	9484432	6315928	5553308	6029250	7271067	7274049	6533490	4656386	9656976	4843471	6282109	7921649	2814957	3459742	5952354	5104298	8003461	7801156	7677840	9125583	9596913	7226711	7762881	7217596	10279618	3415273	4282767	6576358	9931533	10689174	8858951	749169	8934297	1662560	5456709	6540905	12522287	11597402	1203694	8702991	12630513	6369618	5848398	1781190	8419790	1090460	4460542	1385220	2322370	6916223	9674923	978940	876490	3266765	6419789	949332	4447616	4926155	10791132	3938357	3341154	5605235	4884262	1626855	926400	608551	8570794	4566096	2257501	8322882
URIDINE (M+CL)-	2226942	2129157	1797290	1420984	2245774	2188264	538554	1851023	1795970	1368085	1108330	1554677	1661059	1272479	942464	1983642	1833399	1944097	1943513	2097444	2102194	1645279	1508350	2276408	1955023	2485060	2393415	2296743	1975332	2299043	1372572	1713991	1692362	1917083	1511972	1879524	2106342	1750126	2237812	1999233	2340502	2043941	1731993	2394148	1872679	1510179	1648424	1909019	948328	1634708	1428338	2468683	2128165	1957064	2333516	1917745	2160789	1511681	1111124	2101576	2340784	2522005	1917598	1869777	1384341	1675157	1701448	1995291	1732270	1954065	1754647	1431117	1527188	2262957	2041285	2076607	1604242	1890926	1358367	1417486	1275391	1888348	1559096	1961680	1698576	1881803	1926983	1977320	1644961
URIDINE (M-H)-	354227	380813	315530	338469	442454	415888	317634	278191	252431	224726	263747	363126	239487	294661	202820	387959	141303	347284	340337	263795	319402	210519	152078	262814	316337	399964	401132	348758	235018	370281	148689	166319	235975	268011	222993	269983	278715	278975	324110	186404	240954	285888	221461	292595	223457	284220	232722	257344	206788	179855	180373	331559	198631	287904	353843	247121	343113	151134	195388	204219	340617	337100	266572	291034	198442	241029	365861	260950	216129	297977	266650	260363	283393	290141	263587	258254	215672	220895	267141	266936	239194	267509	218078	283455	251351	258053	276994	321795	238432
VALINE (M-H)-	9106	13909	40355	10836	34759	20406	56559	35027	23432	18149	16545	26071		38693	38331	22344	4361	9489		34765		9426		21063	15765			19370	20296	15902	7259	17576	7793	11487	10860	6865	15876	20754	15114	8754	18695	9398		39434		19430	9457	27074	22102	22564		18346	9568		13156	18246	2373	6372	12970	25166	13003	9189	11158	15453	7073	8900		11134		6071	4443			16680	1409	15260	10742	22453				18663	8760	7727	4111	16318	11631	12827	18397
XANTHINE (M-H)-	117048	85489	164600	143214	153835	83986	69968	109324	69632	242929	169784	103643	48929	110806	91559	98793	58292	78096	65795	164537	81757	118319	101154	131247	75910	106892	111609	104713	87290	80170	55547	107472	63466	51647	75251	141807	71128	95126	66864	110025	66568	114320	77829	93251	51807	112329	56328	103249	53319	106462	82060	112080	64307	92269	85236	111391	58807	82190	84876	95306	79271	112369	98844	99935	58556	73343	65744	87516	56612	96645	56898	59316	43501	152450	121262	99239	93548	122950	71072	68502	81796	99961	64822	75408	59250	104178	64876	62815	103358
ZEATIN [ISTD] (M+CL)-	144291	139244	158614	154797	157987	150006	147990	161612	143040	173257	150877	159371	142002	150633	146786	150702	140231	159638	143971	158824	146687	162921	149970	166159	150758	161424	153984	161002	145637	155741	140316	158099	146947	152400	150129	161802	148494	159860	142399	149567	148500	147053	149306	147186	139690	146827	142093	148595	144200	152063	149767	143901	148795	144672	149025	148130	144556	158455	152300	162848	148143	159919	160508	159598	146774	149159	136333	160881	149933	152164	149093	152670	153804	164610	147565	163400	154985	159520	145600	157495	145312	166048	148639	165848	147395	164482	143687	156214	159177
ZEATIN [ISTD] (M-H)-	728218	713439	674254	665475	720365	730035	753231	716172	735526	686858	723750	729879	765777	750894	746462	712350	753800	717007	726951	736268	732054	778732	800425	758733	772034	756112	784667	741194	748249	771630	806288	782067	746299	771756	803471	780444	782793	753794	771337	764503	762622	782279	778536	761177	753923	798917	792429	765852	785684	772826	791648	765641	771474	829115	783063	733522	716332	802637	778535	788483	786312	799152	848579	733921	767321	739155	751674	742194	758831	741967	730847	786181	812059	792924	773843	795102	806261	758281	750332	774614	772054	763574	820276	817056	776823	773962	771897	802066	814248
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
16:0 LYSO PC (M+CL)-	495.3354	22.305		460602
18:0 LYSO-PE (M-H)-	481.3189	22.715		9547068
2-HYDROXYBUTYRIC ACID (M-H)-	104.0474	1.816		11266
3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)-	182.0573	3.901		440177
3-METHYL-2-OXOPENTANOIC ACID (M-H)-	130.0631	4.435		440877
3-METHYLXANTHINE (M-H)-	166.0487	2.467		70639
4-METHYL-2-OXOPENTANOIC ACID (M-H)-	130.0631	4.847		70
4-PYRIDOXIC ACID (M-H)-	183.052	1.925		6723
5-HYDROXYTRYPTOPHAN (M-H)-	220.0821	1.827		439280
5-OXOPROLINE (M-H)-	129.042	1.227		7405
ADIPIC ACID (M-H)-	146.0581	3.662		196
ALPHA-HYDROXYISOBUTYRIC ACID (M-H)-	104.0474	1.756		440873
ARACHIDIC ACID (M-H)-	312.3023	23.686		10467
ARACHIDONIC ACID (M-H)-	304.2404	22.754		444899
BEHENIC ACID (M-H)-	340.3337	24.232		8215
CIS-11-EICOSENOIC ACID (M-H)-	310.2872	23.331		5282768
DEHYDROASCORBIC ACID (M-H)-	174.016	0.878		440667
DEHYDROEPIANDROSTERONE SULFATE (M-H)-	368.1663	15.475		12594
DEOXYADENOSINE (M+CL)-	251.1027	1.835		13730
DEOXYCHOLIC ACID (2M-H)-	392.2899	21.758		222528
DEOXYCHOLIC ACID (M+CL)-	392.2949	21.783		222528
DEOXYCHOLIC ACID (M-H)-	392.2927	21.796		222528
DEOXYURIDINE (M-H)-	228.0771	1.595		13712
DOCOSAHEXAENOIC ACID (M-H)-	328.2408	22.741		445580
EPIBRASSINOLIDE [ISTD] (M+CL)-	480.345	20.005		115196
ERUCIC ACID (M-H)-	338.3183	23.761		5281116
HEPTADECANOIC ACID (M-H)-	270.2554	23.052		10465
HIPPURIC ACID (M-H)-	179.0579	4.909		464
HOMOVANILLIC ACID (2M-H)-	182.0579	5.831		1738
HYPOXANTHINE (M-H)-	136.0371	1.126		790
ISOCITRIC ACID (M-H)-	192.027	0.797		5318532
ISOLEUCINE (M-H)-	131.094	1.586		6306
KYNURENINE (M-H)-	208.0833	2.244		161166
L-HISTIDINE (M-H)-	155.0689	0.619		6274
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-	206.084	3.684		16217285
L-[15N]ANTHRANILIC ACID [ISTD] (M-H)-	138.0444	5.446		227
LAURIC ACID (M-H)-	200.1772	21.846		3893
LINOLEIC ACID (M-H)-	280.2405	22.77		5280450
LYSINE (M-H)-	146.1045	0.591		5962
MALIC ACID (M-H)-	134.0212	0.829		222656
MYRISTIC ACID (M-H)-	228.209	22.509		11005
MYRISTOLEIC ACID (M-H)-	226.1929	22.129		5281119
N-ACETYL-DL-METHIONINE (M-H)-	191.0606	4.161		448580
N-ACETYL-L-ALANINE (M-H)-	131.0572	1.54		88064
NERVONIC ACID (M-H)-	366.3496	24.273		5281120
OLEIC ACID (M-H)-	282.2562	22.978		445639
OXALOACETIC ACID (M-H)-[-H2O]	132.0034	0.574		970
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M-H)-	327.0953	2.291		83944
PALMITIC ACID (M-H)-	256.2404	22.897		985
PALMITOLEIC ACID (M-H)-	254.2248	22.638		445638
PANTOTHENIC ACID (M-H)-	219.11	3.362		6613
PHENYLALANINE (M-H)-	165.0788	2.569		6140
PHYTANIC ACID (M-H)-	312.3011	23.341		10380830
S-ADENOSYL-L-HOMOCYSTEINE (M-H)-	384.1292	1.45		439155
STEARIC ACID (M-H)-	284.2717	23.252		5281
SUCCINIC ACID (M-H)-	118.0264	1.35		1110
TAUROLITHOCHOLIC ACID (M-H)-	483.3019	21.832		439763
THEOPHYLLINE (M-H)-	180.0639	4.517		2153
TRANS-ACONITIC ACID (M-H)-	174.0161	1.189		444212
TRICOSANOIC ACID (M-H)-	354.3493	24.463		17085
TRIDECANOIC ACID (M-H)-	214.1923	22.201		12530
TRYPTOPHAN (M-H)-	204.0865	3.683		6305
TYROSINE (M-H)-	181.0733	1.35		6057
URIC ACID (M-H)-	168.0282	1.002		1175
URIDINE (M+CL)-	244.0691	1.365		6029
URIDINE (M-H)-	244.0687	1.387		6029
VALINE (M-H)-	117.0783	0.908		6287
XANTHINE (M-H)-	152.0328	1.295		1188
ZEATIN [ISTD] (M+CL)-	219.1114	3.969		449093
ZEATIN [ISTD] (M-H)-	219.1117	3.968		449093
METABOLITES_END
#END