#METABOLOMICS WORKBENCH clfrankenfeld_20210820_162626 DATATRACK_ID:2806 STUDY_ID:ST001928 ANALYSIS_ID:AN003136 PROJECT_ID:PR001218
VERSION             	1
CREATED_ON             	October 19, 2021, 10:32 am
#PROJECT
PR:PROJECT_TITLE                 	Metabolomics profiles of premenopausal women are different based on
PR:PROJECT_TITLE                 	O-desmethylangolensin metabotype
PR:PROJECT_SUMMARY               	Urinary O-desmethylangolensin (ODMA) concentrations provide a functional gut
PR:PROJECT_SUMMARY               	microbiome marker of dietary isoflavone daidzein metabolism to ODMA. Individuals
PR:PROJECT_SUMMARY               	who do not have gut microbial environments that produce ODMA have less favorable
PR:PROJECT_SUMMARY               	cardiometabolic and cancer risk profiles. Urinary metabolomics profiles were
PR:PROJECT_SUMMARY               	evaluated in relation to ODMA metabotypes within and between individuals over
PR:PROJECT_SUMMARY               	time. Secondary analysis was conducted of data from the BEAN2 trial, which was a
PR:PROJECT_SUMMARY               	cross-over study of premenopausal women consuming six months on a high- and a
PR:PROJECT_SUMMARY               	low-soy diet, each separated by a 1-month washout period. In all of the 672
PR:PROJECT_SUMMARY               	samples in the study, 66 of the 84 women had the same ODMA metabotype at seven
PR:PROJECT_SUMMARY               	or all eight time points. Two or four urine samples per woman were selected
PR:PROJECT_SUMMARY               	based on temporal metabotypes in order to compare within and across individuals.
PR:PROJECT_SUMMARY               	Metabolomics assays for primary metabolism and biogenic amines were conducted in
PR:PROJECT_SUMMARY               	60 urine samples from 20 women. Partial least-squares discriminant analysis was
PR:PROJECT_SUMMARY               	used to compare metabolomics profiles.
PR:INSTITUTE                     	George Mason University
PR:LAST_NAME                     	Frankenfeld
PR:FIRST_NAME                    	Cara
PR:ADDRESS                       	4400 University Drive, Fairfax, VA 22030
PR:EMAIL                         	prof.frankenfeld@gmail.com
PR:PHONE                         	(206) 265-2563
PR:FUNDING_SOURCE                	Soy Health Research Program
#STUDY
ST:STUDY_TITLE                   	Metabolomics profiles of premenopausal women are different based on
ST:STUDY_TITLE                   	O-desmethylangolensin metabotype
ST:STUDY_SUMMARY                 	Urinary O-desmethylangolensin (ODMA) concentrations provide a functional gut
ST:STUDY_SUMMARY                 	microbiome marker of dietary isoflavone daidzein metabolism to ODMA. Individuals
ST:STUDY_SUMMARY                 	who do not have gut microbial environments that produce ODMA have less favorable
ST:STUDY_SUMMARY                 	cardiometabolic and cancer risk profiles. Urinary metabolomics profiles were
ST:STUDY_SUMMARY                 	evaluated in relation to ODMA metabotypes within and between individuals over
ST:STUDY_SUMMARY                 	time. Secondary analysis was conducted of data from the BEAN2 trial, which was a
ST:STUDY_SUMMARY                 	cross-over study of premenopausal women consuming six months on a high- and a
ST:STUDY_SUMMARY                 	low-soy diet, each separated by a 1-month washout period. In all of the 672
ST:STUDY_SUMMARY                 	samples in the study, 66 of the 84 women had the same ODMA metabotype at seven
ST:STUDY_SUMMARY                 	or all eight time points. Two or four urine samples per woman were selected
ST:STUDY_SUMMARY                 	based on temporal metabotypes in order to compare within and across individuals.
ST:STUDY_SUMMARY                 	Metabolomics assays for primary metabolism and biogenic amines were conducted in
ST:STUDY_SUMMARY                 	60 urine samples from 20 women. Partial least-squares discriminant analysis was
ST:STUDY_SUMMARY                 	used to compare metabolomics profiles.
ST:INSTITUTE                     	George Mason University
ST:LAST_NAME                     	Frankenfeld
ST:FIRST_NAME                    	Cara
ST:ADDRESS                       	4400 University Drive, Fairfax, VA 22030
ST:EMAIL                         	prof.frankenfeld@gmail.com
ST:PHONE                         	206-265-2563
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:GENDER                        	Female
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	B105	B105u3.1	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Sample #=1; Species=Human; RAW_FILE_NAME=Frankenfeld018_MX395561_posHILIC_B105u3-1-001.d; Sample name=B105u3.1_001; time=1; visit=3
SUBJECT_SAMPLE_FACTORS           	B105	B105u4.2	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Sample #=2; Species=Human; RAW_FILE_NAME=Frankenfeld015_MX395561_posHILIC_B105u4-2-002.d; Sample name=B105u4.2_002; time=2; visit=4
SUBJECT_SAMPLE_FACTORS           	B126	B126u2.2	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Sample #=3; Species=Human; RAW_FILE_NAME=Frankenfeld051_MX395561_posHILIC_B126u2-2-003.d; Sample name=B126u2.2_003; time=1; visit=2
SUBJECT_SAMPLE_FACTORS           	B126	B126u7.2	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Sample #=4; Species=Human; RAW_FILE_NAME=Frankenfeld014_MX395561_posHILIC_B126u7-2-004.d; Sample name=B126u7.2_004; time=2; visit=7
SUBJECT_SAMPLE_FACTORS           	B134	B134u1.2	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Sample #=5; Species=Human; RAW_FILE_NAME=Frankenfeld040_MX395561_posHILIC_B134u1-2-005.d; Sample name=B134u1.2_005; time=1; visit=1
SUBJECT_SAMPLE_FACTORS           	B134	B134u2.2	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Sample #=6; Species=Human; RAW_FILE_NAME=Frankenfeld001_MX395561_posHILIC_B134u2-2-006.d; Sample name=B134u2.2_006; time=2; visit=2
SUBJECT_SAMPLE_FACTORS           	B134	B134u4.2	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Producer	Sample #=7; Species=Human; RAW_FILE_NAME=Frankenfeld055_MX395561_posHILIC_B134u4-2-007.d; Sample name=B134u4.2_007; time=1; visit=4
SUBJECT_SAMPLE_FACTORS           	B134	B134u5.2	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Producer	Sample #=8; Species=Human; RAW_FILE_NAME=Frankenfeld042_MX395561_posHILIC_B134u5-2-008.d; Sample name=B134u5.2_008; time=2; visit=5
SUBJECT_SAMPLE_FACTORS           	B169	B169u1.2	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Sample #=9; Species=Human; RAW_FILE_NAME=Frankenfeld048_MX395561_posHILIC_B169u1-2-009.d; Sample name=B169u1.2_009; time=1; visit=1
SUBJECT_SAMPLE_FACTORS           	B169	B169u4.2	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Sample #=10; Species=Human; RAW_FILE_NAME=Frankenfeld004_MX395561_posHILIC_B169u4-2-010.d; Sample name=B169u4.2_010; time=1; visit=4
SUBJECT_SAMPLE_FACTORS           	B169	B169u5.2	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Sample #=11; Species=Human; RAW_FILE_NAME=Frankenfeld003_MX395561_posHILIC_B169u5-2-011.d; Sample name=B169u5.2_011; time=2; visit=5
SUBJECT_SAMPLE_FACTORS           	B169	B169u6.2	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Sample #=12; Species=Human; RAW_FILE_NAME=Frankenfeld007_MX395561_posHILIC_B169u6-2-012.d; Sample name=B169u6.2_012; time=2; visit=6
SUBJECT_SAMPLE_FACTORS           	B185	B185u2.2	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Sample #=14; Species=Human; RAW_FILE_NAME=Frankenfeld002_MX395561_posHILIC_B185u5-2-014.d; Sample name=B185u2.2_013; time=1; visit=2
SUBJECT_SAMPLE_FACTORS           	B185	B185u5.2	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Sample #=14; Species=Human; RAW_FILE_NAME=Frankenfeld061_MX395561_posHILIC_B185u2-2-014.d; Sample name=B185u5.2_014; time=2; visit=5
SUBJECT_SAMPLE_FACTORS           	B199	B199u6.2	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Sample #=15; Species=Human; RAW_FILE_NAME=Frankenfeld041_MX395561_posHILIC_B199u6-2-015.d; Sample name=B199u6.2_015; time=1; visit=6
SUBJECT_SAMPLE_FACTORS           	B199	B199u7.2	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Sample #=16; Species=Human; RAW_FILE_NAME=Frankenfeld046_MX395561_posHILIC_B199u7-2-016.d; Sample name=B199u7.2_016; time=2; visit=7
SUBJECT_SAMPLE_FACTORS           	B234	B234u1.2	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Sample #=17; Species=Human; RAW_FILE_NAME=Frankenfeld059_MX395561_posHILIC_B234u1-2-017.d; Sample name=B234u1.2_017; time=1; visit=1
SUBJECT_SAMPLE_FACTORS           	B234	B234u6.2	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Sample #=18; Species=Human; RAW_FILE_NAME=Frankenfeld053_MX395561_posHILIC_B234u6-2-018.d; Sample name=B234u6.2_018; time=2; visit=6
SUBJECT_SAMPLE_FACTORS           	B248	B248u1.2	Organ:Urine | Treatment:NC0 | Group:NC0 | ODMAmetabotye:Nonproducer	Sample #=19; Species=Human; RAW_FILE_NAME=Frankenfeld005_MX395561_posHILIC_B248u1-2-019.d; Sample name=B248u1.2_019; time=1; visit=1
SUBJECT_SAMPLE_FACTORS           	B248	B248u2.2	Organ:Urine | Treatment:NC0 | Group:NC0 | ODMAmetabotye:Nonproducer	Sample #=20; Species=Human; RAW_FILE_NAME=Frankenfeld025_MX395561_posHILIC_B248u2-2-020.d; Sample name=B248u2.2_020; time=2; visit=2
SUBJECT_SAMPLE_FACTORS           	B311	B311u2.2	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Sample #=21; Species=Human; RAW_FILE_NAME=Frankenfeld037_MX395561_posHILIC_B311u2-2-021.d; Sample name=B311u2.2_021; time=1; visit=2
SUBJECT_SAMPLE_FACTORS           	B311	B311u5.2	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Sample #=22; Species=Human; RAW_FILE_NAME=Frankenfeld026_MX395561_posHILIC_B311u5-2-022.d; Sample name=B311u5.2_022; time=2; visit=5
SUBJECT_SAMPLE_FACTORS           	B311	B311u6.2	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Sample #=23; Species=Human; RAW_FILE_NAME=Frankenfeld049_MX395561_posHILIC_B311u6-2-023.d; Sample name=B311u6.2_023; time=1; visit=6
SUBJECT_SAMPLE_FACTORS           	B311	B311u8.2	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Sample #=24; Species=Human; RAW_FILE_NAME=Frankenfeld038_MX395561_posHILIC_B311u8-2-024.d; Sample name=B311u8.2_024; time=2; visit=8
SUBJECT_SAMPLE_FACTORS           	B312	B312u3.2	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Sample #=25; Species=Human; RAW_FILE_NAME=Frankenfeld034_MX395561_posHILIC_B312u3-2-025.d; Sample name=B312u3.2_025; time=1; visit=3
SUBJECT_SAMPLE_FACTORS           	B312	B312u4.2	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Sample #=26; Species=Human; RAW_FILE_NAME=Frankenfeld058_MX395561_posHILIC_B312u4-2-026.d; Sample name=B312u4.2_026; time=2; visit=4
SUBJECT_SAMPLE_FACTORS           	B312	B312u5.2	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Sample #=27; Species=Human; RAW_FILE_NAME=Frankenfeld008_MX395561_posHILIC_B312u5-2-027.d; Sample name=B312u5.2_027; time=1; visit=5
SUBJECT_SAMPLE_FACTORS           	B312	B312u6.2	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Sample #=28; Species=Human; RAW_FILE_NAME=Frankenfeld020_MX395561_posHILIC_B312u6-2-028.d; Sample name=B312u6.2_028; time=2; visit=6
SUBJECT_SAMPLE_FACTORS           	B328	B328u2.2	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Sample #=29; Species=Human; RAW_FILE_NAME=Frankenfeld011_MX395561_posHILIC_B328u2-2-029.d; Sample name=B328u2.2_029; time=1; visit=2
SUBJECT_SAMPLE_FACTORS           	B328	B328u3.2	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Sample #=30; Species=Human; RAW_FILE_NAME=Frankenfeld012_MX395561_posHILIC_B328u3-2-030.d; Sample name=B328u3.2_030; time=2; visit=3
SUBJECT_SAMPLE_FACTORS           	B328	B328u5.2	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Sample #=31; Species=Human; RAW_FILE_NAME=Frankenfeld047_MX395561_posHILIC_B328u5-2-031.d; Sample name=B328u5.2_031; time=1; visit=5
SUBJECT_SAMPLE_FACTORS           	B328	B328u8.2	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Sample #=32; Species=Human; RAW_FILE_NAME=Frankenfeld035_MX395561_posHILIC_B328u8-2-032.d; Sample name=B328u8.2_032; time=2; visit=8
SUBJECT_SAMPLE_FACTORS           	B334	B334u2.2	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Sample #=33; Species=Human; RAW_FILE_NAME=Frankenfeld052_MX395561_posHILIC_B334u2-2-033.d; Sample name=B334u2.2_033; time=1; visit=2
SUBJECT_SAMPLE_FACTORS           	B334	B334u5.2	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Sample #=34; Species=Human; RAW_FILE_NAME=Frankenfeld009_MX395561_posHILIC_B334u5-2-034.d; Sample name=B334u5.2_034; time=1; visit=5
SUBJECT_SAMPLE_FACTORS           	B334	B334u7.2	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Sample #=35; Species=Human; RAW_FILE_NAME=Frankenfeld027_MX395561_posHILIC_B334u7-2-035.d; Sample name=B334u7.2_035; time=2; visit=7
SUBJECT_SAMPLE_FACTORS           	B334	B334u8.2	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Sample #=36; Species=Human; RAW_FILE_NAME=Frankenfeld006_MX395561_posHILIC_B334u8-2-036.d; Sample name=B334u8.2_036; time=2; visit=8
SUBJECT_SAMPLE_FACTORS           	B393	B393u1.2	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Sample #=37; Species=Human; RAW_FILE_NAME=Frankenfeld017_MX395561_posHILIC_B393u1-2-037.d; Sample name=B393u1.2_037; time=1; visit=1
SUBJECT_SAMPLE_FACTORS           	B393	B393u2.2	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Sample #=38; Species=Human; RAW_FILE_NAME=Frankenfeld021_MX395561_posHILIC_B393u2-2-038.d; Sample name=B393u2.2_038; time=1; visit=2
SUBJECT_SAMPLE_FACTORS           	B393	B393u3.2	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Sample #=39; Species=Human; RAW_FILE_NAME=Frankenfeld036_MX395561_posHILIC_B393u3-2-039.d; Sample name=B393u3.2_039; time=2; visit=3
SUBJECT_SAMPLE_FACTORS           	B393	B393u8.2	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Sample #=40; Species=Human; RAW_FILE_NAME=Frankenfeld043_MX395561_posHILIC_B393u8-2-040.d; Sample name=B393u8.2_040; time=2; visit=8
SUBJECT_SAMPLE_FACTORS           	B407	B407u2.2	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Sample #=41; Species=Human; RAW_FILE_NAME=Frankenfeld028_MX395561_posHILIC_B407u2-2-041.d; Sample name=B407u2.2_041; time=1; visit=2
SUBJECT_SAMPLE_FACTORS           	B407	B407u3.2	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Sample #=42; Species=Human; RAW_FILE_NAME=Frankenfeld029_MX395561_posHILIC_B407u3-2-042.d; Sample name=B407u3.2_042; time=2; visit=3
SUBJECT_SAMPLE_FACTORS           	B407	B407u5.2	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Sample #=43; Species=Human; RAW_FILE_NAME=Frankenfeld010_MX395561_posHILIC_B407u5-2-043.d; Sample name=B407u5.2_043; time=1; visit=5
SUBJECT_SAMPLE_FACTORS           	B407	B407u6.2	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Sample #=44; Species=Human; RAW_FILE_NAME=Frankenfeld030_MX395561_posHILIC_B407u6-2-044.d; Sample name=B407u6.2_044; time=2; visit=6
SUBJECT_SAMPLE_FACTORS           	B431	B431u3.2	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Sample #=45; Species=Human; RAW_FILE_NAME=Frankenfeld057_MX395561_posHILIC_B431u3-2-045.d; Sample name=B431u3.2_045; time=1; visit=3
SUBJECT_SAMPLE_FACTORS           	B431	B431u5.2	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Sample #=46; Species=Human; RAW_FILE_NAME=Frankenfeld023_MX395561_posHILIC_B431u5-2-046.d; Sample name=B431u5.2_046; time=2; visit=5
SUBJECT_SAMPLE_FACTORS           	B434	B434u1.2	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Sample #=47; Species=Human; RAW_FILE_NAME=Frankenfeld032_MX395561_posHILIC_B434u1-2-047.d; Sample name=B434u1.2_047; time=1; visit=1
SUBJECT_SAMPLE_FACTORS           	B434	B434u5.2	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Sample #=48; Species=Human; RAW_FILE_NAME=Frankenfeld024_MX395561_posHILIC_B434u5-2-048.d; Sample name=B434u5.2_048; time=2; visit=5
SUBJECT_SAMPLE_FACTORS           	B434	B434u6.2	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Sample #=49; Species=Human; RAW_FILE_NAME=Frankenfeld044_MX395561_posHILIC_B434u6-2-049.d; Sample name=B434u6.2_049; time=1; visit=6
SUBJECT_SAMPLE_FACTORS           	B434	B434u7.2	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Sample #=50; Species=Human; RAW_FILE_NAME=Frankenfeld019_MX395561_posHILIC_B434u7-2-050.d; Sample name=B434u7.2_050; time=2; visit=7
SUBJECT_SAMPLE_FACTORS           	B455	B455u2.2	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Sample #=51; Species=Human; RAW_FILE_NAME=Frankenfeld031_MX395561_posHILIC_B455u2-2-051.d; Sample name=B455u2.2_051; time=1; visit=2
SUBJECT_SAMPLE_FACTORS           	B455	B455u5.2	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Sample #=52; Species=Human; RAW_FILE_NAME=Frankenfeld056_MX395561_posHILIC_B455u5-2-052.d; Sample name=B455u5.2_052; time=2; visit=5
SUBJECT_SAMPLE_FACTORS           	B455	B455u6.2	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Sample #=53; Species=Human; RAW_FILE_NAME=Frankenfeld045_MX395561_posHILIC_B455u6-2-053.d; Sample name=B455u6.2_053; time=1; visit=6
SUBJECT_SAMPLE_FACTORS           	B455	B455u7.2	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Sample #=54; Species=Human; RAW_FILE_NAME=Frankenfeld013_MX395561_posHILIC_B455u7-2-054.d; Sample name=B455u7.2_054; time=2; visit=7
SUBJECT_SAMPLE_FACTORS           	B483	B483u2.2	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Sample #=55; Species=Human; RAW_FILE_NAME=Frankenfeld060_MX395561_posHILIC_B483u2-2-055.d; Sample name=B483u2.2_055; time=1; visit=2
SUBJECT_SAMPLE_FACTORS           	B483	B483u7.2	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Sample #=56; Species=Human; RAW_FILE_NAME=Frankenfeld033_MX395561_posHILIC_B483u7-2-056.d; Sample name=B483u7.2_056; time=2; visit=7
SUBJECT_SAMPLE_FACTORS           	B524	B524u6.2	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Sample #=57; Species=Human; RAW_FILE_NAME=Frankenfeld054_MX395561_posHILIC_B524u6-2-057.d; Sample name=B524u6.2_057; time=1; visit=6
SUBJECT_SAMPLE_FACTORS           	B524	B524u8.2	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Sample #=58; Species=Human; RAW_FILE_NAME=Frankenfeld016_MX395561_posHILIC_B524u8-2-058.d; Sample name=B524u8.2_058; time=2; visit=8
SUBJECT_SAMPLE_FACTORS           	B532	B532u1.2	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Sample #=59; Species=Human; RAW_FILE_NAME=Frankenfeld039_MX395561_posHILIC_B532u1-2-059.d; Sample name=B532u1.2_059; time=1; visit=1
SUBJECT_SAMPLE_FACTORS           	B532	B532u4.4	Organ:Urine | Treatment:NC1 | Group:- | ODMAmetabotye:-	Sample #=60; Species=Human; RAW_FILE_NAME=Frankenfeld050_MX395561_posHILIC_B532u4-4-060.d; Sample name=-; time=-; visit=-
SUBJECT_SAMPLE_FACTORS           	-	B532u5.2	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Sample #=61; Species=Human; RAW_FILE_NAME=Frankenfeld022_MX395561_posHILIC_B532u5-2-061.d; Sample name=B532u5.2_061; time=2; visit=5
SUBJECT_SAMPLE_FACTORS           	-	Biorec001	Organ:Plasma | Treatment:- | Group:- | ODMAmetabotye:-	Sample #=QC; Species=Human; RAW_FILE_NAME=Biorec001_MX395561_posHILIC_preFrankenfeld001.d; Sample name=-; time=-; visit=-
SUBJECT_SAMPLE_FACTORS           	-	Biorec002	Organ:Plasma | Treatment:- | Group:- | ODMAmetabotye:-	Sample #=QC; Species=Human; RAW_FILE_NAME=Biorec002_MX395561_posHILIC_postFrankenfeld010.d; Sample name=-; time=-; visit=-
SUBJECT_SAMPLE_FACTORS           	-	Biorec003	Organ:Plasma | Treatment:- | Group:- | ODMAmetabotye:-	Sample #=QC; Species=Human; RAW_FILE_NAME=Biorec003_MX395561_posHILIC_postFrankenfeld020.d; Sample name=-; time=-; visit=-
SUBJECT_SAMPLE_FACTORS           	-	Biorec004	Organ:Plasma | Treatment:- | Group:- | ODMAmetabotye:-	Sample #=QC; Species=Human; RAW_FILE_NAME=Biorec004_MX395561_posHILIC_postFrankenfeld030.d; Sample name=-; time=-; visit=-
SUBJECT_SAMPLE_FACTORS           	-	Biorec005	Organ:Plasma | Treatment:- | Group:- | ODMAmetabotye:-	Sample #=QC; Species=Human; RAW_FILE_NAME=Biorec005_MX395561_posHILIC_postFrankenfeld040.d; Sample name=-; time=-; visit=-
SUBJECT_SAMPLE_FACTORS           	-	Biorec006	Organ:Plasma | Treatment:- | Group:- | ODMAmetabotye:-	Sample #=QC; Species=Human; RAW_FILE_NAME=Biorec006_MX395561_posHILIC_postFrankenfeld050.d; Sample name=-; time=-; visit=-
SUBJECT_SAMPLE_FACTORS           	-	MtdBlank001	Organ:- | Treatment:- | Group:- | ODMAmetabotye:-	Sample #=Blank; Species=-; RAW_FILE_NAME=MtdBlank001_MX395561_posHILIC_preFrankenfeld001.d; Sample name=-; time=-; visit=-
SUBJECT_SAMPLE_FACTORS           	-	MtdBlank002	Organ:- | Treatment:- | Group:- | ODMAmetabotye:-	Sample #=Blank; Species=-; RAW_FILE_NAME=MtdBlank002_MX395561_posHILIC_postFrankenfeld010.d; Sample name=-; time=-; visit=-
SUBJECT_SAMPLE_FACTORS           	-	MtdBlank003	Organ:- | Treatment:- | Group:- | ODMAmetabotye:-	Sample #=Blank; Species=-; RAW_FILE_NAME=MtdBlank003_MX395561_posHILIC_postFrankenfeld020.d; Sample name=-; time=-; visit=-
SUBJECT_SAMPLE_FACTORS           	-	MtdBlank004	Organ:- | Treatment:- | Group:- | ODMAmetabotye:-	Sample #=Blank; Species=-; RAW_FILE_NAME=MtdBlank004_MX395561_posHILIC_postFrankenfeld030.d; Sample name=-; time=-; visit=-
SUBJECT_SAMPLE_FACTORS           	-	MtdBlank005	Organ:- | Treatment:- | Group:- | ODMAmetabotye:-	Sample #=Blank; Species=-; RAW_FILE_NAME=MtdBlank005_MX395561_posHILIC_postFrankenfeld040.d; Sample name=-; time=-; visit=-
SUBJECT_SAMPLE_FACTORS           	-	MtdBlank006	Organ:- | Treatment:- | Group:- | ODMAmetabotye:-	Sample #=Blank; Species=-; RAW_FILE_NAME=MtdBlank006_MX395561_posHILIC_postFrankenfeld050.d; Sample name=-; time=-; visit=-
#COLLECTION
CO:COLLECTION_SUMMARY            	Urine biospecimens were collected during cross-over trial among premenopausal
CO:COLLECTION_SUMMARY            	women conducted from 2007-2010, and details about the study design and
CO:COLLECTION_SUMMARY            	population are published (Morimoto et al 2014; Maskarinec et al 2011; Maskarinec
CO:COLLECTION_SUMMARY            	et al 2012). The BEAN2 trial was a cross-over study with six months on a high-
CO:COLLECTION_SUMMARY            	and a low-soy diet, each separated by a 1-month washout period.
CO:SAMPLE_TYPE                   	Urine
#TREATMENT
TR:TREATMENT_SUMMARY             	As part of the parent study, daidzein, equol, and ODMA concentrations were
TR:TREATMENT_SUMMARY             	analyzed by liquid chromatography tandem mass spectrometry (LC-MS/MS). These
TR:TREATMENT_SUMMARY             	previously measured concentrations were used to classify metabotypes. Each urine
TR:TREATMENT_SUMMARY             	sample was identified as being ODMA producer/non-producer and equol
TR:TREATMENT_SUMMARY             	producer/non-producer based on a cut-off of equol/ODMA:daidzein ratio of 0.018.
TR:TREATMENT_SUMMARY             	All samples, except two samples, which were excluded from selection, had
TR:TREATMENT_SUMMARY             	daidzein concentrations >2 nmol/mg creatinine, indicating sufficient presence of
TR:TREATMENT_SUMMARY             	the precursor metabolite for metabolite detection.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Urine biospecimens were collected during cross-over trial among premenopausal
SP:SAMPLEPREP_SUMMARY            	women conducted from 2007-2010, and urine sample aliquots used for this analysis
SP:SAMPLEPREP_SUMMARY            	were kept frozen at -80C.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Waters Acquity
CH:COLUMN_NAME                   	Waters Acquity BEH Amide (150 x 2.1mm, 1.7um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Unspecified
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	UNSPECIFIED
MS:MS_COMMENTS                   	See uploaded file.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Peak height 
MS_METABOLITE_DATA_START
Samples	B105u3.1	B105u4.2	B126u2.2	B126u7.2	B134u1.2	B134u2.2	B134u4.2	B134u5.2	B169u1.2	B169u4.2	B169u5.2	B169u6.2	B185u2.2	B185u5.2	B199u6.2	B199u7.2	B234u1.2	B234u6.2	B248u1.2	B248u2.2	B311u2.2	B311u5.2	B311u6.2	B311u8.2	B312u3.2	B312u4.2	B312u5.2	B312u6.2	B328u2.2	B328u3.2	B328u5.2	B328u8.2	B334u2.2	B334u5.2	B334u7.2	B334u8.2	B393u1.2	B393u2.2	B393u3.2	B393u8.2	B407u2.2	B407u3.2	B407u5.2	B407u6.2	B431u3.2	B431u5.2	B434u1.2	B434u5.2	B434u6.2	B434u7.2	B455u2.2	B455u5.2	B455u6.2	B455u7.2	B483u2.2	B483u7.2	B524u6.2	B524u8.2	B532u1.2	B532u4.4	B532u5.2	Biorec001	Biorec002	Biorec003	Biorec004	Biorec005	Biorec006	MtdBlank001	MtdBlank002	MtdBlank003	MtdBlank004	MtdBlank005	MtdBlank006
Factors	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Producer	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Producer	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:NC0 | Group:NC0 | ODMAmetabotye:Nonproducer	Organ:Urine | Treatment:NC0 | Group:NC0 | ODMAmetabotye:Nonproducer	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:C1 | Group:C1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Organ:Urine | Treatment:C0 | Group:C0 | ODMAmetabotye:Nonproducer	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Organ:Urine | Treatment:NC1 | Group:- | ODMAmetabotye:-	Organ:Urine | Treatment:NC1 | Group:NC1 | ODMAmetabotye:Producer	Organ:Plasma | Treatment:- | Group:- | ODMAmetabotye:-	Organ:Plasma | Treatment:- | Group:- | ODMAmetabotye:-	Organ:Plasma | Treatment:- | Group:- | ODMAmetabotye:-	Organ:Plasma | Treatment:- | Group:- | ODMAmetabotye:-	Organ:Plasma | Treatment:- | Group:- | ODMAmetabotye:-	Organ:Plasma | Treatment:- | Group:- | ODMAmetabotye:-	Organ:- | Treatment:- | Group:- | ODMAmetabotye:-	Organ:- | Treatment:- | Group:- | ODMAmetabotye:-	Organ:- | Treatment:- | Group:- | ODMAmetabotye:-	Organ:- | Treatment:- | Group:- | ODMAmetabotye:-	Organ:- | Treatment:- | Group:- | ODMAmetabotye:-	Organ:- | Treatment:- | Group:- | ODMAmetabotye:-
1_15N2-L-Arginine iSTD	10730541	10053546	9115262	8729393	10599960	12196885	9393072	9346700	6977550	11449732	7900885	9541224	13928559	9109849	9712517	7699064	12457824	6897983	6240276	8688599	8403153	8701906	7589143	11166425	6980588	10468802	8244536	10268956	8483177	13581642	7840489	7601416	11475074	11667005	10690507	9773017	10089965	9484661	7106810	10974353	9542335	6387434	10106059	14225406	8120428	7338734	8282319	10790839	9973447	10498259	9452456	11508212	10377550	6999271	11715218	10709135	10493740	10549772	14024705	9562857	7613410	8867294	9214292	9688781	8758700	9683365	9304278	17425026	19084234	17889730	13856192	17069842	22885942
1_CUDA iSTD	31144380	34288864	32828004	31710628	34171152	30021472	33647608	29471732	33775808	32610894	30377014	31504596	33258764	35805552	31258760	22225258	34177180	33747828	28077850	32343236	30840594	35189420	32893022	33970336	30249294	36129044	33124526	32134394	31284300	27810386	32942990	30424450	32740168	30087936	31363936	27219442	34418444	31229552	32732958	30005262	31149342	23834510	32832544	32181726	32631762	31700642	34671180	30577724	32061918	30884036	32247168	33594668	30320936	27441570	34639420	31466218	32099220	23314200	29816290	30922142	31373664	32011120	31338208	33914684	30467726	34377756	33595060	31871790	31770030	30816722	25135486	34041668	32285294
1_D3-1-Methylnicotinamide iSTD	429601312	443546432	448168320	367856416	433539840	440335520	475206784	392235328	455932448	443936064	428246400	443441792	444321120	498590272	447821248	343164352	473035520	449873312	454599744	418623776	413460320	420568800	450392672	429333344	405772096	466930336	454667552	442102016	429166464	434749536	477371488	452169344	462833760	466737984	449993216	422735616	425278944	408540384	434737376	432020288	451211904	312798496	460165568	440993120	484671104	423868448	443218560	431086656	449882432	426896896	436162720	460121792	450603744	436720512	431893088	446545600	466779520	319156768	452741952	480027424	459644480	454229824	446356832	433233600	424171072	455398272	487462176	445888160	438121856	469031808	370290848	464770752	499524128
1_D3-AC(2:0) iSTD	40592232	39066844	38170828	30953458	33270470	36288552	45871964	35934560	38482800	35362424	33043134	38175096	40396984	39021164	38291124	28341994	38699200	37953120	35131928	35433052	34599344	28966272	40100660	35676696	33778248	40280156	33902156	35913816	32449900	33010520	38711288	33173764	39551680	38470088	34939856	36474844	36326548	33737600	37394456	36428564	38461700	26394808	38491208	36957292	41950936	35127328	37969992	34034228	40291108	35559920	37135320	37292052	39609548	35296880	30009714	26309156	35924752	25020906	38113628	44413108	38850900	32701212	35287472	35473120	33337046	34613072	36979972	43974896	41732680	43753436	34593800	40392216	48091900
1_D3-Creatine iSTD	137381120	122935560	59647612	122216352	47622968	53739540	108146576	66931028	109142544	119432568	128611928	97291928	133417752	133842096	101356104	78426616	48536040	48646184	38529504	65565452	42763328	50602368	56599292	96029288	94369464	149656960	58570436	99940792	48758304	144735168	138952272	56839036	38251880	59277968	134839072	155101760	94830288	60982636	93829840	42319132	103889424	64347024	134909472	113512528	146113296	96959320	128030936	127936384	105332472	127745648	75864408	99692976	90540384	132498912	125219280	158276656	72471808	110721840	162688640	151762224	149618768	129839048	134154296	139488224	144569280	149929296	133010656	227636464	208278576	217365120	189447520	214814640	215727424
1_D3-Creatinine iSTD	73219888	59359312	71171464	61429760	75271152	68627640	70235184	74815064	71183608	69071648	66027512	64907572	65352136	410628096	72312080	68857800	70460880	73658504	67625784	68443704	74890744	69978888	75705424	74204504	68263016	73076176	74907712	69369488	57043036	84702872	78110960	74425512	83920696	78614480	72685824	78247272	55339280	55918812	71604264	76482360	67983024	59091984	76188256	75451344	83766608	69886864	64281908	62721440	67674304	61943356	74207960	79624720	73025976	62968864	80809456	80843744	64154516	70970648	80673184	84730544	68613384	378125728	375048384	390445408	388183424	394343168	397487840	559833664	543616832	538882368	489920832	553324608	557754176
1_D3-DL-Alanine iSTD	27003798	26797050	21595074	25907898	22175018	21127186	25661234	22082906	25191998	25691844	26905548	24331254	26379410	27597684	25597210	17512122	20021648	20952602	18721696	23325360	20128282	20431272	22783254	24343474	24965230	28228216	20857026	24398624	20516962	28139606	28053972	21844168	19490324	21771396	28364074	29152968	22907240	20620150	23770926	19799628	25663396	17079862	26711612	25237700	28640722	24062926	27549864	27292308	25062312	27098100	22792402	24874622	24876930	26668456	23946604	27019736	21786928	20198548	30140510	28445338	28658632	26791006	27301044	27020672	27817492	29617258	27580888	34976700	34524120	34487072	29565538	36615580	36241340
1_D3-DL-Aspartic acid iSTD	31004828	31771986	25212736	26284782	28200952	20635792	28514232	23137928	25655152	27069788	26162302	28750524	28254296	26952582	27941540	17046878	26584660	28652534	24456934	31156126	30601160	28884016	29367536	32670454	32914038	23634880	24397502	27714878	24991870	27124760	26552822	27788496	28046780	28921246	30268424	25471270	39331812	28703028	33539848	32277922	29910708	19744988	20998156	34913800	30913872	29761798	32649124	35239360	22279590	28471258	32413136	29901926	30216866	30951474	29427334	22985952	28034866	21222172	38010620	30364548	34120864	21085394	25110716	28515926	30657748	28374462	26359078	35895588	50235280	51665416	38147092	50140260	48722188
1_D3-DL-Glutamic acid iSTD	70839288	66146884	74343728	76637096	76166712	76426128	74807168	84249760	70683056	84507576	80926504	69535128	75896832	94620232	90723640	46884156	76308896	72873608	66833732	80971200	87688616	49412056	77176656	87034920	82475864	74367648	46844288	62549540	70521568	80210800	80279416	74442040	83831288	86821432	89097712	86379136	69416160	60504904	69273552	78498936	81435592	55995988	56622184	87607072	85389176	78736728	84416504	89341152	84376864	84695952	84773792	85180336	85382328	86311448	36544948	88717656	60844452	60306900	94623832	82868784	81414728	83962400	87922888	86922864	88199440	91944640	85464360	101304080	106518120	111493256	91168352	112223736	118673688
1_D3-Histamine, N-methyl- iSTD	8219340	7844634	8682299	8820616	8139940	8692932	9113533	8324325	9281964	8678823	8930617	7735678	8988388	10109497	7822988	5201809	8852895	9312663	8311983	6747809	8608994	8125603	9482652	7969760	7322159	8852097	8223404	7998529	6756309	8144376	9402383	8579006	8751243	7500950	7899353	8420866	8137644	8346962	7605784	6232578	8314492	4318956	8594911	7796472	8233228	7470920	8546357	8279448	9259832	5502038	7893435	9014098	9291489	8748573	4824280	8169670	8780151	5231624	7046312	8796464	8767755	8923800	8954880	8834092	8993813	8596024	10299153	349829	483503	1408854	3215366	2517630	375695
1_D3-L-Carnitine iSTD	62595028	65170504	66121620	57550896	57381524	44570828	70705480	61142468	68114808	62210316	62637476	61122256	67092100	59076152	62055024	50522344	67474232	64527272	57400532	61746304	64729988	59820396	74722792	65227824	62083724	71682288	48344396	50494184	61928252	62142204	68281064	59588736	61940512	64097576	56154748	61877296	61192700	55428592	65302700	62093352	62362804	47390216	62720844	64325680	71942224	60898492	65509376	57100508	65121840	61554260	60900576	58967304	66640628	56347916	38585768	13126025	46631940	43283868	64990540	68380008	62331268	52611960	51982784	52281804	53482224	56281792	57799452	73163400	70971224	74357432	60970440	75201728	82604912
1_D5-L-Glutamine iSTD	60862192	66913376	56658608	53416760	50847400	56898824	63723388	69824216	53358140	68172568	65742004	64389424	69992800	62634408	74680872	36888592	53878656	56262636	53455408	63376364	63662860	59787968	63380480	58203304	64773260	54883312	50621972	54010792	57959648	56131260	49699976	42852584	74332592	68129504	66769776	70731576	63277460	62639260	63298344	68489816	56555284	46393752	56707484	68417400	67764480	60881944	63593868	76768760	60599240	59522796	79230344	59503872	65605160	65173412	70018528	67047412	54036692	45347088	70881336	65031448	67187496	56766060	58692000	59847072	58392480	60483180	59436236	70149656	79552456	75411960	60273756	77216144	77763208
1_D9-Betaine iSTD	92018544	91088208	95864416	76165944	86013664	88869736	106143400	90134520	95617312	90877312	85479384	92098408	97344592	93890872	95965624	72332168	93091608	97464776	88570336	91405792	85630984	71830296	96687768	87476944	89597960	98289976	86440984	86409888	82277320	83930584	101020552	82189448	102738728	102934072	92627080	98005032	87288624	84042328	94275576	92360856	95370840	67059720	91278784	96465608	109079984	86214984	96714240	86073008	101460056	92923664	95926992	95856760	103489912	89462024	64822540	56995784	88360896	62632492	98831600	107646152	99489624	83806904	83676784	84949384	86101776	85579280	94916208	114921592	112476752	111944056	93584000	108182696	125660816
1_D9-Butyrobetaine iSTD	291933696	294084096	319632960	265632816	280120352	246389152	320676992	282341472	328553376	290651136	288862144	286609792	295448736	304041632	291451840	234061216	321996544	309060320	274898432	283976416	294583456	279601824	346752448	291906304	287717440	333736384	241289440	242400160	288095264	289988224	326596544	291979712	310872096	294246752	278850208	296770496	287550464	283548512	297681280	283655552	290718656	210781824	295498656	293201408	335359040	288705824	293211168	279470336	292431104	284211328	284578080	304150080	325537472	275307360	199455312	91417232	243822336	199217376	291946944	316000800	298972896	266121952	254114512	254506048	265640576	273001664	297442048	317840384	305736960	323766208	261395552	313459232	367295424
1_D9-Choline iSTD	78741632	81399688	95870616	80879488	80261640	82024328	95491112	78843184	94821720	80593680	78695416	77732024	80063896	99116920	80895872	68753528	101025968	99720352	79041504	81341304	82028760	77559912	99258696	80775136	79111328	93021632	81483992	79456256	80935952	78854560	97394232	78953888	100612856	83005440	80090080	78598568	84341056	76901128	82247712	81890656	79631416	58765348	77597336	80043600	96131528	77159888	81465416	83871568	92365528	79213976	81457968	97671728	94544144	79698432	81714688	77592736	92740408	54982764	81835008	93938160	83469856	80202016	80091176	78627936	78980416	81511408	98542064	83553448	81965640	85008936	67717304	83981464	101446728
1_D9-Crotonobetaine iSTD	432032416	466525344	530306048	428592000	473758688	367813184	548793152	491552224	513506944	438416096	435487456	461857920	432697504	473999008	473478176	362111744	513128352	521312800	422000672	474205056	493354272	456577248	539006592	506490176	481627776	542013376	397998880	398009504	447880608	455086272	520024032	472956160	497917344	452231872	458966176	422173856	461786016	452971392	507823040	484416128	474101376	347040032	454753056	474265504	537815552	457440448	496238496	460171328	489280352	431266240	490886240	512157824	515571008	441880192	433514592	326022016	457277696	312956320	499001184	494520704	427209600	373612096	392362240	382214464	452768896	461822368	463800896	479804672	484934624	479694688	437196832	541220224	570792896
1_D9-TMAO iSTD	14736853	14431277	15829408	5456044	12539487	15049262	17616786	14183420	16778004	14008283	14728120	13325656	14015837	17624368	14742600	11445685	15316790	14851551	14594996	13967955	13780177	13594203	15459105	14535571	12904292	15077906	12841293	12945153	14838876	10905801	15879767	13464968	15434789	13654402	14385577	9952615	14325786	13682631	14375212	13535175	14408193	10163084	13638734	14881088	11997363	13752674	14342624	10079798	13000245	14769670	14700867	15320369	15973632	13335846	15313887	13744136	15046873	10155750	14273557	15347026	13821698	14900987	14506431	15108832	14770637	15539951	17048708	16194984	15656737	16301862	12884987	16315120	18749056
1_Val-Tyr-Val iSTD	964130	912379	1011611	608121	1052787	1063217	1041898	948431	1067336	789942	974211	992402	908951	1264373	1061680	711407	1012228	1169479	1002183	1040462	951526	950220	985232	1030740	1071167	1065805	992809	987453	1010171	967874	977028	924080	1097740	990676	992968	892857	965452	647436	935317	894646	945388	747267	1022283	870430	1215914	831940	1078601	799230	1023321	1016808	992798	1030567	1133684	886823	1040994	871048	1012342	632721	1118901	1181862	905855	1160246	1178813	1218551	1177722	1096843	1168122	2892694	2601852	1908032	1776716	2806580	3164982
(2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid	16660	764985	6241	162006	261692	25486	7865	18973	21317	31609	20989	10508	14654	4481			5302		59136		5988	16531	4476			13624	79130		5175		5126	81408		93846		90897	28331	19902	30726	12566	6864	11902	70623	61738		18914	108136	127543			43617		174326	97971	196715	64807	7602	28009	118440	47614	100548										4256		
(3-Carboxypropyl)trimethylammonium cation	1194795	993819	5347045	11331986	10347527	555593152	880361	2941867	4718686	2064074	3101749	1381921	1181303	8651576	6385023	5703586	7670620	7160850	16385902	5032661	2060421	2013796	1764693	1398564	6072538	3474735	13202751	5034980	4697996	5829672	4068126	7247958	19714604	2908841	14612705	13265484	1851865	10386113	1735322	7219577	2688810	3558700	6186271	2585742	1649291	5993773	5400612	16881500	2928019	4417940	5446586	15526586	7353934	10702032	544450	1108938	3176276	3878093	2588241	1182840	3175973	7874848	7490666	6650084	7086492	8055834	8673727			17275	16277		
(R)-Butyrylcarnitine	82326760	52374976	211517008	130622264	82248256	112106360	40605220	35466536	141036704	111685656	57478608	112494392	12580519	5542854	32961736	28762652	144380832	70881440	93767720	94607312	69794704	44989268	70853784	52302956	66570048	71639312	163705472	80526192	61172060	67362192	59000280	108815336	71025328	59551392	30486878	31144746	53701656	105746296	54535352	107294104	72577512	48880380	96935544	38125672	32270568	172056576	30034468	36933924	27726422	32791660	48608696	126223800	54455764	63419924	47583220	80420008	100284616	54955744	60543436	43231188	125866512	5166742	4983374	4274570	4118884	4931840	5507780	8544	15979	37306	11400	7596	3915
(S)-Cotinine N-oxide	22759	16786	19790	12712	8673191	1533259	37654	6971924	17018	18882	7609	16475	20948	123937	19342	16656	2869620	24334	10354	14045	13569	25982	17410	14895	17065	19447	22985	10953	11015	23627	22456	31430	19158	70609	33206	18419	56202	24353	54668	23364	41295	23002	17645	24344	27214	20661	5083694	2760684	2402984	2965645	14298	8565947	34870	54307	28776	16515	4223406	19589	16822	75532	28674	135342	158269	183170	192120	204884	121827	26660	19150	14454	41745	52232	14404
.gamma.-Aminobutyric acid	60954144	65378292	62160788	89546680	56623392	69534064	60548244	72431800	57372516	57382828	64833292	54438344	67094924	1632198	42381172	30838116	50781184	68032904	50119656	60484024	60283012	61863732	59295236	58615944	58795836	57916780	59387476	51612672	59233304	44905160	53570020	68666264	51355184	41873692	43440644	45441484	91774672	63401132	65211344	57816648	66247024	47153116	59223312	58338400	42690496	55903876	45656808	57702720	41177676	58989640	47555764	50741480	40276916	72694984	42064476	43208444	65859328	45747480	69018088	56011780	56293536	1391126	1415974	1715524	1585366	1722264	1646070	123158	119886	160726	140666	111074	96260
1,3 Cyclohexanedione	395452	600298	293442	604315	310494	203134	207780	146259	278689	478586	228021	586113	698418	62225	231414	214977	251718	259787	163775	644135	336890	454702	388661	299832	897558	683515	766867	555170	516749	250172	167282	227511	137567	2101845	172579	80243	502363	1542127	311069	663807	486492	216824	149775	309724	707594	963453	409559	442223	313382	246520	547093	296500	584150	341685	667769	442713	209638	143733	292810	243075	557221	114134	61366	90483	84448	78024	62076	79656	77037	96015	69015	90836	64504
1,3,7-Trimethyluric acid	370280	220966		104970	102564	140205	138891	186439	52079	6459	110749	15253	326481		81750	38331	102852	303072	66705	22499	78359	128334	143021	79873	1075556	126475	170276	284748	141082	91909	228468	463914	118400	135552	11412	100984	72974	255259	170417	280564	120644	37286	66607	43996	25086	63506	120545	91745	12205	168337	223739		74985	177570	131695	698600	131427	6384	173225	109302	430055	7822	9077				5661	4695		4133	5464	5769	5509
1,4-Cyclohexanedicarboxylic acid	269084	504224	119565	215368	281732	377634	129835	142773	197869	177226	302281	347611	560608	79661	129310	67833	198314	129335	216832	376797	136753	171892	138776	142124	330562	414508	320272	418347	282134	207025	111232	183383	90267	85380	185813	147741	586717	285015	548096	329494	212146	109462	112432	186459	106870	246122	168103	159778	72048	108798	295668	138260	55371	322935	136340	483858	66575	143098	175922	94058	232066	31178	28685	84716	16291	34626	20860	11196	11985	23150	16865	30639	33407
1-Acetylimidazole	497900	666398	928778	402727	1057471	608620	1269357	541084	652736	550571	672644	658836	803987	301343	397906	513713	1061694	434193	741678	351731	524285	662817	532915	963995	461871	964724	714651	912707	476411	2737597	463337	573863	581154	2178026	609605	380489	825278	3184408	969559	427332	435222	429106	358676	1934513	420917	611525	543410	1401926	502820	436432	361051	547695	717664	448527	1521018	1088741	3013563	517831	644667	571638	646944	273194	285550	248076	270303	286941	305574	250065	282150	263386	273626	277405	300257
1-Aminocyclohexanecarboxylic acid	546014	1402005	475445	709884	533894	901518	2083778	513845	903796	442370	550452	1066383	1868335	51838	385140	898199	1103410	480844	234099	525188	163769	636547	353224	345545	360100	982214	679474	321466	3407579	707381	427487	2089661	283557	1946904	216055	162330	3737726	3858980	1808361	1259365	939198	431040	569728	1458266	1070442	561033	1751720	921549	723958	727936	890469	3352896	656246	3345844	2562421	2904709	1597985	2211289	2692057	3791558	219320	37479	57782	55745	47752	55086	55393	14195	10565	13597	38496	22497	11619
1-Methyladenosine	77200904	82316008	74980896	74330768	74646736	75291192	72651936	84608296	67968384	73387832	76240088	71039168	70992352	1387601	62937024	51067416	74261960	88370152	64183116	74988600	76280432	69729416	81037632	65201372	64684444	59648220	66907840	72290384	78679024	54482252	59675104	64003140	71058000	60207664	66277544	63576160	74644120	72123328	65289804	65354916	75597112	42193052	56662480	63488784	58262196	54017004	71536544	77807968	67132920	70909632	64130128	89869384	63637888	81260168	75591384	44541496	82129736	37116052	54695280	59052328	68976024	1416957	1480489	1343694	1329629	1378008	1382988			7008	6029		14294
1-Methylnicotinamide	187386144	202911952	373014848	744545280	341540448	326480160	183082736	737244608	199995920	198827152	233128192	165611568	211985552	6777883	131322784	146139248	297875904	395560096	137294464	458372224	508948640	482328448	504535520	388125920	636949376	153581520	120512984	174043616	256699392	111180488	120751768	211135696	418929888	152315520	229922208	356729376	571989824	524225376	225280528	158995296	195206944	355379296	107021328	325417152	130887840	273298080	209920144	361453088	327258432	371440352	323174912	241658688	309373120	217960288	368694816	133721760	245579856	68031040	118244160	124697192	141008224	6139338	6322904	5476648	5510212	6092773	6510042	303319	244923	366920	271786	316614	318351
1-Methyluric acid	363324	1151743	251657	768544	749089	1205003	2726680	1214834	181961	230696	420858	228019	3587979		393905	217585	2167488	1402979	729783	326949	286958	234433	401778	220459	1782175	913858	1045797	1423834	606235	172234	479566	1213723	183073	168749	173386	1338133	2792827	3462206	2247511	2625499	545406	262477	538685	326223	527145	364654	1776058	611998	292831	367407	1162813	274850	516221	159192	1405946	4742050	2678851	568716	2788272	2650632	1182213			3973									
2,2',2''-Nitrilotriethanol	876776	1940220	1777139	1552296	1043774	1628257	6173001	3955610	748563	2500664	847318	3211086	2881160	1558793	1411740	1136884	3674321	1408465	2731194	1963419	1454598	4710364	1575610	1026451	1711481	1275414	709106	2087635	1131800	811763	1799421	935822	59215828	1118224	1131960	1477974	2697194	2301289	2165989	1010840	2464266	1227261	5014124	1205296	1594722	6258788	3583128	4890400	4954585	2052881	1600911	1038690	1532142	3272982	14680346	2201016	1604010	1433795	6079761	1163786	1691938	3097915	3584630	1417883	1244867	1406045	1606147	1473380	648688	1096153	808859	834122	778172
2,8-Quinolinediol	353103	361102	72723	1000218	290952	982124	153001	1015875	1068538	515419	331657	528612	206299		4215690		48558	425566	64839	759442	455562	31160	36465	357683	306510	172910	2139672	384891	413390	53936	6078	219963	339273	160119	422822	68259	211047	1758407	865164	2538810	1435090	77121	1325525	104468	25679	280894	9902	148082		507953	229136	1411996	534442	194509	588346	394767	79699		179564	122205	2033670										4392		
2-Acetylpyrazine	414613	454698	757646	548611	1404008	1833230	1008742	1963136	1298908	542886	337990	370371	406502	42786	712364	440927	1691781	1828141	2300662	1128434	2483405	1495499	1823425	1510767	472309	687583	809564	705368	607384	237099	346490	546204	1996532	3720855	2466373	997863	1877187	771379	1196137	652848	1000246	487594	1107386	513947	593764	727952	3027890	805585	3338955	2036868	616351	2557206	545104	1321936	530561	467628	1759624	305343	380018	400039	450369	19859	17563	24636	26278	22359	53990	6037	15672	11228	5281	8827	31712
2-Amino-2-methyl-1,3-propanediol	37529876	34662416	28581520	55632004	34213840	394650	470153	45588304	23379736	17973710	25293020	23632126	26741656	410078	33058608	27160294	33156298	22766522	22499010	21185558	28991240	51232104	38102480	27706172	24653862	38219760	34399908	23571946	13296173	12344142	26153926	24470946	20158372	52084928	18069654	13491001	23682554	36767796	18451686	27544646	29751796	21554540	18705080	14716922	9683042	25282604	24261958	25846538	23860562	38332548	10700354	34747044	16316713	19828056	32246584	19158560	44954408	11179638	35975692	37455488	24119424	344360	360822	1011749	888794	986684	423719	7209615	6534034	68237	646118	817967	62331
2-Aminoethylphosphonic acid		7212		404543											6359		6297			8046				8473		38728										21899																																					
2-Aminophenol	207458	148264	297071	102108	103150	105647	763711	43917	91336	341564	216329	708315	103386	42334	56080	162612	67413	96284	103961	151770	323778	155387	235092	571212	74120	285554	378511	168023	171552	468600	153304	102790	74976	129059	277542	48193	183617	236011	154207	123765	66382	62147	56904	98463	107471	250880	51017	63387	51079	68105	93044	212990	61402	72368	469799	349634	161014	180963	136027	343856	182223	34360	416698	46594	38687	33891	45690	57246	71981	66450	58350	35330	63421
2'-Deoxyguanosine	536978	594964	326732	554275	405965	858016	491520	682435	355337	326369	440899	365138	627732		262599	189755	449096	333580	367523	682309	404468	410981	433641	399112	451441	236748	134289	196823	543757	363575	260019	388288	357057	322450	263279	356188	846561	853977	380591	332598	338486	161758	287272	374774	212455	326897	340175	388609	212462	302480	403338	404407	192994	530660	522950	634883	416242	215675	516537	346245	523684												
2-Hydroxy-4-methoxybenzaldehyde	244604	200553	289164	143052	260645	1702043	239868	240518	232995	220921	227283	221549	221284	633391	2573246	308855	269778	2077334	236236	225243	2625945	223614	286302	253372	1733874	239507	223728	222243	223032	258960	251317	261912	1177183	1472764	273080	257714	5087150	220952	211378	212580	242153	270857	209621	261699	296137	222278	219120	220937	207259	222236	248118	257796	253866	199901	244294	236376	213272	297435	246123	211407	207911	291698	548212	613576	593955	619995	568370	293210	331599	326547	338479	351635	342974
2'-O-Methylguanosine	18525724	19587090	15848694	20317940	1688753	4530050	12677606	21525182	10877310	13539294	15417970	12991722	19779592	256039	4957913	6502657	14865605	16082186	13709834	16417614	14611331	15878722	15997459	17528076	16338473	12121243	11538184	16492319	15273265	11007510	7008248	14534962	14964806	10349740	14070864	12813406	25232662	21369418	17179174	13571418	11226804	12576220	10150165	10268921	12396632	15727973	19266334	19719030	19309318	16366041	11967195	16569867	12531732	15701785	11007602	10144608	8523888	8921393	12202962	13563102	14452648	269871	260039	222336	212505	228885	247221						
2'-O-Methylinosine	2139020	2252448	240443	3732878	282214	2299048	1857813	5403910	641236	585280	773782	1858869	2879784		933616	692927	711877	6342452	934316	2021458	895067	952510	625576	1208208	1189283	4126562	669012	1410868	1354106	636977	361498	1111725	926462	439955	641270	720030	2416542	261113	3084091	2628926	1371256	975942	1178449	367343	732337	619807	837702	922064	184081	557215	676020	1755260	459359	1489913	749616	2449663	904054	814067	2189096	1376054	640984	5462			4047	4259	4243						
2-Phosphonobutyric acid				1084562														93177													7091	5349				403421			21916	5043					11433	409829		55301					28302																				
2-Propenenitrile, 3-4-(1,1-dimethylethyl)phenyl]sulfonyl]-, (2E)-	1104380	169000	1285353	5199356	965203	1292635	994984	1074644	623530	1072332	1169945	462831	1301414		406501	231370	1105205	1266957	345456	787871	299185	274975	391752	680883	295246	870222	194440	225891	763181	635126	772769	820663	941530	987537	333967	829865	1798991	432121	2346344	330012	308137	1030955	1503956	544725	269777	1773922	831242	1474880	702096	848458	108762	1268962	206353	1840378	153646	712697	1052909	826983	663646	947435	1051042												
2-Pyridone	105587	214260	123877	108632	281968	376014	160649	520701	161996	157159	106458	120448	161700	164660	246480	116889	1101541	406838	120119	138712	787040	628060	457568	182737	133522	178039	136935	223301	124884	175586	120702	336560	354742	741026	353181	329990	241972	199836	166810	78796	414720	255966	299618	385046	95657	159164	345036	343525	333901	454463	128980	232928	117976	200497	260477	205533	301309	90986	247631	181587	139125	130893	151896	145777	137140	150760	143951	71884	83052	99653	72245	89919	85438
2-Pyridylacetic acid	1055705	131507	67206	1519150	436221	193649	736460	1209785	187739	35746	85588	62270	540991	32015	378328	40656	325121	386104	1788984	136840	314148	725443	395383	104502	424024	8171594	290614	906446	2348976	121777	163866	216687	225913	130260	262796	6115602	1014742	492749	647900	264120	120494	2101099	325571	474125	238828	141945	298099	2350192	148301	154822	89574	300501	54909	68467	116867	483342	145465	672437	143440	260806	138045	30047	40867	81250	90910	49012	39802	14418	10590	72028	8672	13059	10619
2S-Amino-4E-pentadecene-1,3R-diol	403178	308705	122172	21173	245169	374056	259659	189218	232722	110191	331512	9261	23101	13955	184179	390388	1147791	392804	14943	20853	453729	27630	9627	102170	36082	325505	389522	223138		620680	24363	71445	7939	10241	92897	22094	16425	9035	81169	10494	118802	26529	14295	16329	81097	9913	49629	9256	83328	16603	6141		67677	9516	17786		17195	13246	7707	140067	117894	25324	13450	155967	142169	165755	9784	16349	14531	11711	142442	186727	11881
3-(1-Pyrazolyl)-alanine	433969	319697	50381	595194	137961	302543	514208	73157	166989	44876	21816	379356	112516	255736	31771	20431	256873	105879	254020	167127	1067485	66186	162846	102844	414472	144214	37088	393228	48319	69213	155749	83959	179171	13137	35276	19964	1141016	277781	150645	306904	126402	122110	299938	110270	102794	6586	67431	18010	147546	65454	78107	95147	93349	80531	86734	75539	306195	40398	45834	200410	189971	240498	260873	227431	218038	239127	238084						
3,4-Dimethoxybenzaldehyde	33095	211846	18708	35802	18910	13786	39631	130316	85490	30756	60438	18975	916283	350692	12254	10878	105986	25256	65156	22459	33299	75997	39943	41116	24908	22903	17509	42096	29308	30621	18492	30650	34984	167882	27600	14628	118423	57431	70607	37785	76905	76751	52090	42273	31092	24139	34449	31227	9344	17116	28752	16807	42882	89438	22289	23436	35146	88796	473620	158097	82545	46978	27340	45182	64172	56247	8210	9775	9893	7824	22619	32343	3968
3,5-Dihydroxyphenylglycine	42317	41802	56684	195073	200718	146811	7794	45396	805556	120962	140114	61156			87761	12892	63320	32232	75775	32368	118907	79080	26397	86519			104625	24277	182129	154994	61787	256655	21398	54647	16799	34454	663855	83379	63881	32809	50246	48312	91589	165968		246832	91104	33660	7579	19838	45564	78501	6584	676553		283548	44886	462855	600654		50926			7635									
3-Aminotyrosine	169851	146010	278203	138788	61405	106443	60609	37401	361277	892626	398908	373579	21194	3520204	109906	63854	61755	84987	72872	146572	221438	130242	94973	142990	128303	356261	61907	44596	141579	516645	206896	180091	192863	99409	91280	109270	169655	79894	190362	102519	156603	122069	128182	67420	188042	338600	180590	131308	132448	167928	105715	226581	148121	451590	53902	321174	41364	127926	93011	135271	90307	3363971	3561105	2980218	2887331	3604816	3479404						5069
3-Cysteinylacetaminophen	7399		57747					10157				23080					169576	1507105	11212	17428		8465		17216		102385	49752302	53753214			17897										56831		9135									313363		9028	7262		24328945					5419											
3-Dehydrocarnitine	70320608	84356800	60478912	38923644	57626020	62705340	37093220	62904404	40609612	47061080	34159608	45396256	51280052	743042	29741752	31383496	54596380	53148172	27538598	40218956	78090128	65388808	83140432	65377072	39049176	32294468	45718732	43243492	61963200	29415448	36999224	42704980	46579740	33889392	38024648	25524856	39323172	41300680	24927802	37135088	37607124	39743776	43142872	34290900	38170504	34207172	37598552	49720300	42992544	43177868	47726628	44306600	55178288	48345056	57329708	32883480	51915888	26668546	38674472	41366940	43068900	691757	667459	604810	629688	663633	709710	163189	157385	168143	166907	174751	171932
3-Guanidinopropionic acid	20716	94032	580087	136449	442876	86536	64621	549271	203594	72765	73334	21133	22055		49882	49281	33506	60671	214020	91885	837296	455076	1105989	429638	21456	64604	102182	54919	76823				72745	71674			41696	181150	45520	41758		19349	42417	12711	15961	92750	121175	31295	322529	125168		131094	26550		51142	37886	179349	32161	19923		19308		13997	10947					7996		14665		
3-Hydroxyacetaminophen	279452	253191	102582	99151	94295	209083	324369	146237	279423	332542	200240	566689	481116	62383	247088	728404	233537	199078	168942	95953	118947	219406	116219	107127	154406	111975	105158	149096	500051	97065	93482	188673	74079	484516	55204	56639	967087	237227	724203	258130	140299	121089	140315	62636	84209	181422	442987	117310	485691	137041	76339	233446	86071	115366	296399	590749	550862	432528	147052	459458	145789	53881	36337	49461	46007	50041	44979	26869	36208	33172	33552	35113	40782
3-Hydroxyanthranilic acid	1097329	1347820	667383	665572	169850	278245	1780867	659786	881776	381766	268229	581453	1176516	26258	222294	270530	490282	333509	166112	556108	372297	422658	339800	1039114	342325	510295	269596	1327980	435645	214344	202338	427442	343726	472472	417763	30053	2237341	1319555	998334	515127	271228	221594	444188	502487	623127	408736	427902	275204	162182	573098	345392	438094	575290	2341859	2134176	1235414	504331	1006246	1331388	1065362	393116	10459	10771	7752	6680	14134	10466	5846	11286	5955	9231	7636	12999
3-Hydroxybutyrylcarnitine	736699	437114	1317497	2230225	5099591	14679213	136956	1270167	1811626	844233	6206294	952562	568855	241010	793136	751731	2200642	1808887	2266544	2092623	2136234	1024380	885030	594047	5375028	967474	3984198	2815812	1442275	1699161	1080488	2598839	3510256	597999	4615462	1864719	1220360	4320386	917653	2224359	705217	1765674	1277885	1536015	334691	732074	1368393	5065509	1311966	2688759	1260985	8334960	1727908	1526413	1396040	4806678	1249352	606798	775830	99593	723306	235710	218215	244314	203206	226761	248409		4895				
3-Hydroxyproline	1578971	655187	143077	73703	1017532	454755	556381	645703	519217	523320	303283	575854	982710		219421	355945	420902	744375	155309	174271	171143	775356	639955	616195	280289	1118117	218977	234326	977481	532847	535708	483206	192696	1916950	136640	233474	1228100	64125	467442	199446	121099	346583	629408	95278	306767	440944	423810	637076	278269	276335	101614	461869	63839	462896	107692	86205	1401374	293646	521289	294657	472065								6810				
3-Hydroxysebacic acid	1578580	1190011	1055696	1917204	1113432	1038350	788397	1519022	1063798	1214405	1290489	1203495	969174	39015	1148680	563063	952947	1092547	879477	1046767	1203385	997352	888283	1154766	1136796	2877047	904108	918551	1209298	4100467	947555	1286559	943186	889128	1159417	790890	1515320	1301066	1304406	1257045	1043209	855106	824453	900376	4041276	1015978	1057493	916812	873904	1111226	1055488	963310	883169	1161310	863532	1072462	1022501	636695	1304721	1018694	1450181	27494	44972	24334	26491	29144	31562	36430	28528	26076	31321	32952	46417
3-Indoleacetic acid	258124	253614	297970	1321253	333269	308700	322239	283342	282258	240134	316920	283382	349661	74573	274272	160062	328539	319284	225671	228586	297328	276836	309751	287804	234541	317480	311882	286446	266187	284084	309781	292809	336396	278945	290153	282413	388946	341202	300713	230435	316042	208718	338876	350486	244546	297453	293506	314048	279070	265859	297239	336390	300378	389377	333032	302286	317481	209461	288338	264033	481921	149368	140661	125650	124687	166950	75002			22077	19667		
3-Methylcrotonylglycine	3169115	2010842	9418528	2473891	1168316	2034972	3088258	1849777	1521067	1413842	1353284	1949569	2274353	50592	1623840	1028245	1416500	1511765	1652109	1690145	2613683	1358063	1555180	1915851	2038290	2569399	1270116	1402203	1786513	994848	1160294	1372514	1190073	1594466	950230	1190304	5435777	3273993	4144183	2511957	1723897	1343294	1202495	1228492	1072721	2348886	1215433	1677320	685487	1078123	1047372	1780944	993108	1541599	1456817	3118854	2173063	2028553	13800320	3976170	2370817	51905	35909	45545	66625	50349	32769	11337	16111	15682	14526	13161	17072
3-Methylcytidine	8266339	10841061	8468439	3581760	4749822	2392607	6017456	9322747	5664410	9013175	9250508	7635948	7822756		5819947	4257559	7694509	7738682	7349300	8582257	8978404	9903451	9049427	10238994	7912126	5894588	6639486	8351840	7517336	5053060	4541665	5379886	7833270	6561180	8719620	7647112	9991583	8614394	7114369	5989653	9064713	5785650	7351090	7555094	6066486	6582702	10162116	10656328	8364475	9562272	6693066	6264920	6303510	7141923	4752768	5313562	7616665	3640457	5605586	6399439	7298556		7254										
3-Methylhistidine	90440960	15341974	306613568	34437632	155151264	102936648	243292976	192063920	566473216	94851008	344723872	66578208	34594816	52197160	121215672	88798344	134364448	921732096	546741696	76024288	362868736	126041360	649932480	271756352	345736800	78667712	151281024	75116504	323180160	58982140	467897568	525012768	199058080	186014384	87722600	90788496	93779784	122561128	607745920	114939984	66272248	148542672	49958592	100766952	394236640	440903168	431665888	112905768	98606232	141953088	248915504	136937360	135496128	625589632	21568774	93910712	172829616	68216104	98231352	379501600	407971328	39633588	46654520	43663016	43080352	48621480	43171328	160379	1672504	1893822	1659016	2843944	9967944
3-Methyl-L-histidine	10866383	11422115	80769544	34259420	53725616	25735300	38472008	37419492	152576080	7016019	8490506	5806548	5293603	12253266	43246880	26523878	57550092	46176796	40526608	34483484	45251208	43041160	65216928	37074820	38414104	43831344	56315072	38423264	19781718	9780093	68126816	55041420	216571600	19560944	30731102	24756012	34539584	43515384	57440832	27727660	38540244	23474240	2780601	23098092	44283552	34246232	56880112	36034912	54263796	54931244	29669410	55943088	36190736	21200336	23524942	32642946	61093528	11725781	23571248	49523868	32674760	4656597	8006225	10231553	11045245	11888367	11547099	154323	2023900	2627255	1887009	3751386	3487642
3-Methylthiopropylamine	83601	192338				539457	29714			7820	15322	282640					56323			7525	51373	12137	45913		14430	47579						19997				9516		53262		28078		7438	18349				38607	14729		12435		107988						43104					4084	4942	4780	5424			6302	4743	5722	4309	
3'-O-Methylcytidine	5303816	6950266	5168487	6842684	5156584		3230450	8365126	5146086	4346111	4965204	4326974	4460828	60238	2883836	2780263	5800628	4453421	5416064	3588924	5691272	7794986	6881887	7457246	3354390	3892638	3557723	5065830	4255195	3495536	3799872	4659468	5750034	4274727	5219306	5551258	9550096	8720004	4894566	4271827	7498787	4900254	4467796	6435586	3980209	4574078	4624276	5399038	5223184	3961744	2273439	4898399	4599795	5690942	3117603	3745886	8200488	2574472	4889804	4208582	5260334	90699	88117	66226	40733	58362	53412						
3'-O-Methylguanosine	18525724	19587090	15848694	20317940	631216	4530050	12677606	21525182	10877310	13539294	15417970	12991722	19779592	256039	4957913	6502657	14865605	16082186	13709834	16417614	14611331	15878722	15997459	17528076	16338473	12121243	11538184	16492319	15273265	11007510	7008248	14534962	14964806	10349740	14070864	12813406	25232662	21369418	17179174	13571418	11226804	12576220	10150165	10268921	12396632	15727973	19266334	19719030	19309318	16366041	11967195	16569867	12531732	15701785	11007602	10144608	8523888	8921393	12202962	13563102	14452648	269871	260039	222336	212505	228885	22194						
3'-O-Methylinosine	15477128	19030752	14578370	19975676	4153588	5375876	16778252	19991206	12806591	15247912	15771670	14922039	25715420	316707	9235629	10826725	16820106	21057256	14168485	16377720	17552844	19770258	20338346	19990536	20262316	13462754	19066222	21959844	21443350	12583696	11710546	17118398	14571762	12031116	14321601	12733430	29948362	16198418	19565498	19078772	12747061	13283633	12233205	10591561	12929874	14291531	21851578	20903948	17810388	18337384	12250522	13997897	12789910	17288166	16881326	14452829	12088756	12151293	17307890	16416061	18991598	317647	304747	315256	273297	327226	301625						
3-Ureidopropionic acid	1892593	1776634	2077680	3634627	1527445	1395600	1754407	1705400	1190668	1683508	1525510	1678106	2122004	59219	867240	623268	1965267	1713664	1136028	1703489	1526091	2064858	1546685	1764984	1834273	1112520	1195024	1830302	1965613	1482961	1919232	2145006	1220307	1187782	1336354	1202713	7291967	2823950	2690154	1742235	1381135	1626285	1168467	1319959	1133630	1739250	4126756	4772884	3844542	3236498	1190412	1589805	1101126	2658860	793616	1274229	1601365	1166363	1592916	938143	1811054	50337	50554	44917	40980	47140	45704			4614			
4,4-Dimethyl-L-glutamic acid	777817	1260145	170804	457810	769182	1330330	2197703	127355	903903	2340101	865144	1184091	1219793	7032	56428	69441	125117	304547	88174	840671	117598	89563	84653	334961	1272024	906251	413322	546452	906168	666986	374704	637881	245957	25521	317556	181701	8812516	1925200	1792108	1617226	203078	355952	166291	486370	783012	529450	2116972	1503941	2853758	1304871	861235	907088	830181	262761	1378048	1936460	256217	273829	798939	692269	533852	18233	13111	20199	23371	25769	9903	8545	10683	10254	13034	14413	21126
4,5,7-Trihydroxyisoflavone				1160448			9907					76728								10403	297878											21057	133209							24989															12468																		
4,6-Diamino-5-formamidopyrimidine	1767895	2314034	1845614	1657090	1470794	1478691	1880836	3284094	1805531	1626822	1856132	2087810	1443310	101347	2010787	1598836	1659993	1357904	1422476	1390336	1752116	2104014	1740466	1944958	1458216	1263617	1569675	2264568	2287823	1412841	1703595	1707922	1352099	1541950	1520333	1479570	2522332	2680226	1651622	1363084	1726394	1361496	1363679	1770036	1373766	1705462	1586268	1800245	1736937	1894492	1423251	1217018	1732727	1666568	1314210	1086271	2298397	1288791	1727902	1684706	1974215	124320	123351	86237	106340	133338	117356	5352	6194				
4-Acetamidobutyric acid	92418752	95830240	75780512	131858032	84330280	96090408	71962768	110014528	72717472	84136320	92534384	78247760	96849056	2032013	64360952	39606908	60338992	82594080	72486896	91889656	91322560	94865200	73009456	87597744	87885928	70499288	85083032	76264408	89398448	67715936	68219008	104079760	62821516	60468836	66982568	65355108	143547440	101475512	97794512	85547672	99121432	67788272	85697240	90758008	50586364	84385104	71037368	85392184	60327624	88540032	68957256	63235836	54843900	119506744	51487020	62946436	79471832	69062176	111023856	66957712	84598088	1797843	2021965	2378532	2278848	2410730	2085246	11960	20406	63505	44147	19743	10021
4-Amino-1-butanol	690209	1825977	650175	1868163	777269	1165454	810254	533393	568420	845924	617661	543646	844405	177958	534550	455243	853450	818198	421421	628866	843597	609179	533703	823089	536493	905454	1412149	900172	588449	801128	304036	333250	312027	422027	334223	203781	937410	904205	824515	751525	419634	211354	422417	338520	359400	2504257	636797	462167	532644	497415	383172	722394	452120	371234	5345060	544772	457403	488723	494232	650384	638030	153686	134744	398237	320426	402058	184393	207322	216174	173136	304253	296610	110168
4-Aminobenzoic acid	552062464	1338838016	1015632256	649385920	123003104	101802192	926150720	322945248	275345568	335629824	443294016	655139136	1108579840	8613373	216871488	309900672	1127660416	221916576	154886448	421533312	516126528	513521472	433608000	1521502720	179329696	626574144	221050208	889360320	399260736	138465600	121310656	699368448	396198368	317425760	439437536	100467136	2834461696	1794272640	1375970688	957583616	375953088	384294336	367601280	343028640	594087424	326812768	522272192	234109040	252778320	474821568	388207360	358277472	912589376	542659136	814249216	1552139648	905466432	472039808	1149579520	1447834496	157806784	7141816	7147040	6969419	6302890	7374912	7982530	52865	132858	422631	182431	120430	116086
4-Aminomethylcyclohexanecarboxylic acid	21042	12395		49877	40826	45254	63827	24753		11020	36896	35436	80590	14103	24459		76538	89461	23302	17936	23122	6962	10694	16310	11143	33593	27249	23555		36607	380049	390875	17039		56479	14713				54341	17734	18269	77571		10607	46646		36110		16871	32341	36016	20655		6827	65546	16042	35494		61351	12564	5211		21321	24040	23249	20486	6154	7327			5616	5156
4-Guanidinobutyric acid	24716660	36151152	28808166	105845840	29804396	32536648	63269808	30328766	16137703	17220308	9591436	17644902	18085830	410370	9935842	10203485	18849844	9227194	10705168	14288910	32453776	20324166	17276430	23947642	10003381	20245070	16715777	10495518	16405111	5349414	13109233	15926910	21111394	8826164	5982358	6854524	32380146	8445217	27957174	17512544	12322917	5606221	14585009	6213415	5710758	8117412	9852970	13752764	12295178	19531498	14396945	35697316	11054237	16397812	11093728	8617929	29218098	22002118	9267391	19186568	16501279	296641	313517	320700	362147	375568	398308	50876	35750	79177	44733	35761	45880
4-Hydroxy-6-methyl-2-pyrone	194122	151817	176146	330108	325468	120992	40666	196826	197628	89278	162698	85770	231206	17272	88822	72952	120996	98058	110300	41125	85910	378930	65353	151960	119896	205312	192481	72626	192353	30881	89486	207012	134555	34269	99520	48042	298308	432948	311874	132883	147058	80722	79666	123582	105975	124462	533244	638969	437331	827399	110788	201077	149055	135870	211549	888238	52609	30644	91866	112592	305443	10184	11282	14871	10388	5771	13804						
4-Hydroxybenzoic acid	119242	171304	23501	95286	25969	29546	103856	70809	62422	83776	133543	122466	404529	639965	17000	33881	139702	6628	93590	612269	21283	74436	8375	70234	167882	337311	7442	134032	153759	18102	39468	188585	88965	240375	85900	37138	790041	732829	1185831	213025	97182	227332	65913	102907	64789	38698	95960	939436	34513	108953	48585	136132	56396	21923	106008	715768	72577	37315	89803	120515	86467	2284471	2256771	2520571	2261858	2265248	641765		5377	14664	9016		
4-Hydroxyhippuric acid	5123834	8730099	6704686	7394140	1868485	295809	1433848	5604	2778265	628877	619402	534283	8452578		379025	819795	4797037	2609220	123530	2632929	1589097	3490332	2084250	1710529	2333938	774784	6169518	4938165	379582	589969	66117	1499392	87969	1400690	537055	174203	5137068	11053933	2272828	3743375	617837	1839330	5373922	2146343	8423714	504714	3194998	5004712	591637	1036388	11180947	357264	2771130	22768718	181286	6851220	4517024	6819707	6961281	447355	10499196												
4-Hydroxyquinoline	87442	109359	78006	744456	53609	72355	113448	103086	79154	58151	87977	58422	42407	65914	64038	79786	100947	87790	50796	81539	107631	87666	240982	67991	123654	83555	266475	60375	128077	396530	131386	254288	75691	54987	42967	62967	170575	170290	125360	84271	48031	80318	83356	71769	16968	92504	43284	142514	66145	68782	40689	96927	51960	106599	86581	78494	132954	115930	79136	74463	64293	24615	28085	30747	39664	50405	71829	4973	4789		6719		
4-Imidazoleacetic acid	17033708	19994158	21610810	18053228	13507883	15894162	11041317	13459301	7789638	9440897	6614907	7013896	15539071	86118	4662779	3837189	13873930	6012476	9665046	13571247	7774672	12116403	11707999	11442798	9521449	11183057	12403298	8324962	17004818	7419866	7794772	10887492	6254768	5063910	3978091	3781675	29048016	12049824	15122716	9196192	15429983	7179580	12316670	10940666	5996372	8251559	9251655	13883877	5768178	12815514	10717334	13679873	9389317	21716364	8126604	7541924	20292786	5469354	11513184	11926710	16487032	69359	70356	97322	94120	117976	90692	5636	13914	12036	18302	20786	17271
4-Imidazoleacrylic acid	471284	434388	298780	462534	477322	519299	1364358	430825	590435	569452	561382	478176	481289	68367	354694	309779	631694	772542	276012	388180	482686	423256	523375	416078	530793	562995	390581	426156	553601	306044	359117	383811	612198	266612	401438	529086	777716	459168	683833	660287	421297	423513	516216	307195	354840	467364	220546	382500	207429	227639	414838	580644	398448	521825	430286	656744	567548	584468	537060	696152	814155	49820	106938	120279	103596	87484	63607	34032	73275	28780	19876	25777	27106
4-Methyl-1H-pyrazole	1032691	1023509	1119484	965966	1443334	1247917	911031	1033521	2560383	1186130	1703118	1071205	853803	1160894	2338186	823325	1494103	1266791	1212794	709890	1186723	905046	1089722	878520	631556	861636	1247567	823827	2193549	1118398	1238179	1730677	1465413	1029176	786374	1030269	1731321	1182613	1183283	769593	637622	613037	726959	780463	618424	1171945	751013	812187	884834	889858	1037043	1539041	1008239	1066700	1317400	2275382	1869428	505826	488937	632616	1127935	1160394	1085459	1123494	964225	1134039	1089558	95219	96141	92702	88933	108356	121568
4-Methyl-5-thiazoleethanol?	12985	5141	16202	29735	11439	7070	114554	43866			10371	6099	309767	97446		42183	10676	4452	5062	10008	492888	100402	2812542	100438	52402	31149	7188	12915	9247		4786	6110	12030	5121		6597678	150564	21675	153888	7989	4265306		47372	7906	27757	5314	19766		26104	6575	10443	53607	7260	170138	12051		1262557	7204	68167	71736	49171	73027	94465	93142	62164	81884	78145		5204				
4-Pyridoxic acid	75785249	335051592	10259568	57152175	7917727	8983176	42286424	13431571	3278740	7158688	7748515	9083867	11327148	1594771	2334065	4282477	4551586	9516349	3818781	10384940	3882902	3775599	7037541	4506821	38383816	4531103	8766049	19480441	3482639	3413717	4167910	6586904	5742334	5703871	5505554	2237211	5055162	10918518	3474306	26633215	4883901	11363309	3094173	12718150	4575617	3755995	4709744	13493283	8698866	9746794	5430176	4180229	4647679	23353284	13187196	10240414	5931353	12468234	15421954	12769480	16430356	1473683	1573593	1347221	1240154	1306846	1480942	3790	0	9384	0	0	0
4-Quinolinecarboxylic acid	349336	360070	145993	344540	35907	124930	352267	80173	66359	133770	38045	232961	201550		143756	205854	124890	57826	105035	105471	157846	103914	32268	183453	92215	75216	112275	82597	226158	24642	92707	103312	75236	196712	28717	13956	411045	163732	244035	220481	154248	36299	63347	22928	22959	85191	12817	28428	13154	44306	30631	120665	28600	143385	178140	317189	198421	251589	98766	158822	102959		3901									3320	
4-Thiouridine					98580	116794														6089																																30782			21812	5373																	
5,6-Dihydrouracil	5545662	1637945	1104729	2434384	7760941	1124929	1496510	1771752	1981258	586086	561080	1306602	1088487	77996	859280	380137	4053732	969281	2372549	2288372	1304152	1982927	847285	1284158	1023130	1275959	3138612	1122399	998405	1018781	1107686	1748824	1169562	497213	709161	658710	2356348	1347530	1923582	1252739	1074422	546999	1260415	819178	454422	607415	1560807	379133	526460	879002	653672	912422	600852	578842	1533704	1749677	2390182	383940	684470	2597895	897749	64909	71065	79044	72850	73699	86368	6630	6597	5984	14465	4493	10940
5-Acetylamino-6-amino-3-methyluracil	2588549	7010366	1939997	2019332	10960980	18095236	8550835	13007751	1340982	307419	610858	432684	6737587	18077	2678147	1388515	7055154	9905318	4197906	3266102	2127677	2569217	5101428	1673555	11423691	9690487	5681776	9243588	3488750	691932	3962218	5380191	1894367	334845	245928	1691902	4089416	6750836	3807091	5432494	5153924	2207138	4494558	4616454	2073252	3463004	2935144	657327	1282057	943168	3299565	9440667	2482748	214142	10586053	10596134	9448752	1511166	8980292	9322000	3042334	10768	13233	9291	17262	5827	22639			5201			4672
5-Amino-1-methyl-2-piperidinone	388605	106362	85753	21953	77108	189073	314588	124313	163352	76000	234095	85212	39726	84047	58014	71301	62431	144802	410834	343892	53381	80920	1044274	50914	3966421	261773	35012	55280	78711	121791	61179	81539	209653	82588	97630	163696	91902	143008	83885	80505	269181	49236	75333	52132	73882	65895	356507	58818	59710	266654	70377	136579	285913	49724	66678	87526	89256	122125	46267	77202	116268	54822	67214	143061	105640	90164	102034	77858	71664	132162	124479	76972	62885
5-Aminoimidazole-4-carboxamide	432403	590458	302855	66016	378480	809454	257328	180171	306659	418847	189081	485978	128603	79826	502172	746992	220891	180570	617171	304983	516994	536918	399050	337584	360978	184383	825170	561802	514259	193310	137187	354274	256870	224327	560074	236555	286151	605874	203553	513371	735577	164631	168008	198596	261203	121042	432994	220234	936869	1048583	178843	139381	337700	137372	206590	135028	283417	133210	164778	237074	165514	90008	76590	78247	86162	72395	83395	75511	60232	72604	61830	69638	62690
5-Aminosalicylic acid	13601946	15480103	35749133	105639755	30148279	31467575	54930541	17669851	28862085	29049365	25283087	31096394	24580027	1241394	19861625	30897682	31932893	48080453	22797403	43173061	46849924	56384333	59288695	42866253	90804282	12133636	32873189	29893479	37283830	16328128	24692239	47537935	32550983	30002304	21529478	21100034	38364949	40892184	30670849	24834273	24081739	28846495	8658693	26628578	15659863	20801782	15359023	29612943	23709380	28282250	25253716	20512567	18996810	40318298	56845262	47681219	33487146	2029330	38441814	28606155	42217897	4301583	4512779	1032640	997206	1246158	1106409	61685	69768	63552	49253	57264	70980
5-Fluro-2-pyrimidone	886224	1636552	601060	120574	400294	1038240	1252243	1070687	1979055	1676989	380707	1077752	1532685		1710133	751445	1168406	123690	2186167	610167	611780	1511034	514425	2011044	712306	259066	509391	597053	2054907	593709	635026	882258	268490	2008928	931152	297621	1713882	579113	2148030	650548	683172	250935	765983	508513	263544	446249	1756817	361264	458179	1201465	215578	536110	251724	798481	520258	1066654	456413	179650	730283	534059	824896		10542				3834						
5-Hydroxy-3-indoleacetic acid	201009	208121	203957	342530	221514	326768	212768	143082	205443	270574	273608	175573	250150	4982	114775	82676	179117	358908	125647	213298	97863	147711	86877	145284	187744	187609	301298	147099	371551	240508	206463	325938	153453	141368	180771	132306	380563	189557	300663	228966	291749	216541	308847	148018	225931	230757	161369	270313	123279	113126	231207	73715	127411	247623	115759	202964	182286	204679	308133	257904	354156	9568	7019	8877	11314	5182	9897	9919	9271	13446	6550	13463	10511
5-Hydroxymethyl-6-methyluracil	2640154	3626531	2140909	5302008	3457708	3426104	2469109	3626701	2401888	2359686	2375956	2282996	1676508	119533	2030394	1559754	2982746	4226928	3812853	4970460	3078448	2925925	2268669	2533710	4176956	3332911	4774726	4124584	4587142	2336576	1799325	4188408	2650808	2184869	2633130	1994469	18475938	9618496	4758496	4402950	3464480	2674616	3017870	2057518	3279368	4771956	6565112	6655412	4520605	6918588	4231160	2957280	3918026	5059040	2104238	3840936	3086353	1329368	2232380	2242377	4054940	38983	72851	136580	104951	124923	88846	11062	63879	130274	47028	71650	42743
5-Hydroxytryptophan	656036	767263	572861	620370	562103	637957	508195	907747	589844	580158	589140	582142	623739	5212	541948	316490	698174	555326	596222	512370	497111	487492	536105	424922	597175	441572	532209	555690	624593	406760	385226	530918	631875	382158	428972	526258	714871	668032	508802	469987	550087	323122	383793	345275	382645	457106	583593	627870	478733	501637	485811	800386	443170	716338	557540	444000	608802	329773	474709	472085	617454	18106	14353	12948		15531	13201						
5-Methoxy-3-indoleacetic acid	10641	20991	5817	20386		7331	11717	542726	12150			4830	17583		12329	9259			8170		16101	88379	36232	33453		4429	6498	24083	6811		6917	6016		111054			66033	47193	20671	29406					8938			29136	12136	8012		10989	72101	7266	5937	39316	6673		4452	17600							4607						
5-Methoxyuridine	262081	817306	555121	182647	632812	318023	289095	1140052	498709	782030	592461	505520	1501697	5652	657241	325596	738452	160919	1024788	411848	1149656	1093019	691470	817580	498073	229847	567258	889387	368055	338620	408209	695879	475612	72472	861187	590399	2565967	773874	1363096	1049676	789288	549556	884979	585272	672859	667438	624866	666828	589593	733483	457045	415229	612111	557741	1989391	1024047	932961	595979	586745	250996	537092	11949	10649	8574	7127	6063	7086	22726	13124	13355	9848	5132	10945
5-Methyl-2-thiouridine	14237	14339	13565	9573	26124	70590	81385	13243		127829	14275	6212					6315	6833			10053					5887			5785		13484	6516	5277		4611	6659	293468	9982	90168	5676	13185	133261	10094			9589	417568	362142	356244	203297	5327		6358	18759	189557	8822			26249	7492	8958												
5'-Methylthioadenosine	7362593	9952741	8563960	41170468	8741960	4324200	3536407	15560257	6791707	6068997	6010812	8407238	7846088	50947	5638330	3401028	7913018	7129429	4572310	4558040	10238103	6760570	6314880	6395721	5921372	5729045	6337914	5595798	5570068	4443452	5573402	6260226	6419489	3601852	4843773	3456018	6158103	6700518	5748609	6421978	5584042	4258895	6336856	3569428	4293258	5745566	5401094	6415756	4847184	6138231	3140734	9283249	5829919	9938014	5315320	3755460	9472122	2907957	4762786	6296512	7256468	12344	14654	17119	20559	15565	25202						
6-Aminocaproic acid	487590	829838	483546	176183	681981	188860	348240	546478	306226	461952	189388	406553	639372	68795	396151	294817	849610	1142716	211633	433475	280537	448920	324903	307434	240017	629930	356415	375424	270214	166758	239274	668837	270245	1165554	200401	98528	946528	1428380	1065170	1034399	524667	237409	566869	289667	183971	400978	620451	250147	345102	611433	264902	1058274	379261	312951	1505814	1019049	1201652	448365	1216746	1205888	415527	57486	76315	63906	73017	55576	61491	47498	74689	69758	67478	75928	71988
6-Hydroxyflavone	10412	48017	42566	22432952	381045	26820	98706	16170		17341		93498	100680				10089	8887	11043	56717	23394	30665	7228	19768	29094	6890	23286	22260	49634	29714	11457	51347		35769	46411		124979	139495	28660	96408		9395	21549	35265		38724	9495	39905	31268	27385	7380	9610	7103	149911	38253	155334		88010	77709	22564	112633										15994		
7,8-Dihydrobiopterin	219563	161215	25849	132927	7828	77486	35285	796687	59258	251400	38813	22560	15897		311669	59480	888692	509174	23012	51948	782798	344847	292798	28329	19507	128051	32171	47938	43716	203823	26735	343089	641236	1140168	239895	376193	158347	13847	54665	22658	433553	493443	899135	132630	12859	99139	32728	36854	30992	255524	14269	67866	19583	161478	19069	34093	26523			36610	77619												
7-Methylguanosine	346774	180663	284913	436894	397248	166608	263866	405954	182349	230289	243465	261988	137355		344635	130226	258835	203298	440089	229335	256029	154836	172186	108552	89274	211275	284578	142540	348546	177838	185676	214470	3187448	191069	186942	79598	264687	54625	291133	207318	356802	133198	163895	129577	114773	41539	342723	276952	404963	713236	56955	525818	115907	384555	167556	29174	371986	27720	123313	133359	220266												
7-Methylxanthine	1010687	12628202	558637	22408674	1645646	2481572	14120507	8644809	4087277	3828483	198436	2082752	9172422	5249	1815901	389523	11130786	4125954	2658953	22089812	733926	2544540	933927	1454768	3581412	4249816	2510572	3810340	3874720	2099272	2567359	7281237	2899217	309947	238005	706890	4677086	12900821	14847934	6412240	8275426	12126014	8349044	6416860	659515	1050746	1056567	353900	302546	205497	3037134	830456	3314676	2963006	4936016	3192652	13088631	4034403	6183414	33266092	5239809	8157	6824	6375	4597	9843	5123						
8-Oxo-2-deoxyadenosine	791866	1323234	930548	1352277				1386950	808091	927412	1063634	1075535	756514	52339		271002	1251022	692545	1137277			1429020	165835	1513202	258400	891687	1183684	1245207		838513	159258	1532690	1028219	985433	1060804	1293394	1480997	1866975	969561	1226734	932464	827624	742187	108809	551154	923927	374697	501005	536469	632243	12995	1300166	392375	967608	1518019	326562	222871	638466	619737	798771	675980	31442	32680	40889	73146	32886	35192	80764	66529	54805	75323	79355	71780
Abscisic acid	32998	61613	7138	133282	16001	38192	5483	14388	21407	16940	10298		586090	270792	15661		18078	19095	15050	12257	16138	29946	5728	21536	18666	74239	11389	33128	18545	22526	20941	8818	24209	19586	19364	59174	23676	13264	18262	27781	24809	26603	57089	9591	10814	17844	77818	32533	8323	16454	25707	16619	14739	102609	13990	20574	6133	18677	10884	11065	7554	874406	866009	886191	853367	851842	275342	8003	5661	14938	16969	9173	9352
Acetaminophen glucuronide																		42874							32511		6598160	5277358																													8725623																
Acetaminophen	167970	265195	76604	177083	222862	375596	292697	149935	148940	393833	213014	1021716	113484	231104	122886	39995	287798	1524174	129149	274933	160490	409776	85146	110643	128681	340038	89244256	87072880	259994	271694	149986	114505	46215	113433	39066	28539	303548	505102	304608	162811	764654	25650	85871	99232	67963	249193	64328	80972	334664	57904	67198	1030232	57266	88063	170256	262854	44725900	62527	116621	144523	314416	248743	297395	255295	226796	341448	205090	15755	12545	19192	25775	17057	224825
Acetylcarnitine	47662568	11684902	241254032	79446592	493661312	393675552	4410634	141483488	187629840	57512436	560067264	67061748	9896695	104066128	78331104	112639784	310229504	200713056	350730816	200454912	172357504	108188656	78656464	52531512	441862752	56863116	321595040	234010160	175653792	294183520	215365104	428351232	394000896	95766400	475041216	191856352	30697312	284621952	24477868	193585376	53391400	152793184	129432920	51679668	12920440	88621336	212104144	875863424	204279040	392277760	120288248	478162880	126658144	266342352	39160752	135347904	139487680	128476976	67488800	8455833	124835488	88411920	92400656	86605024	81606144	90798776	94842648	100730	70188	579691	430473	35099	22300
Actrarit	440258	357320	397127	969845	177464	412641	237128	197549	130253	324013	202914	521667	207346	76042	109920	103736	115354	134412	47683	336905	188590	269416	188160	186177	563052	374614	469310	338332	267175	127773	130182	135764	91536	114689	88111	41097	291628	1008335	116418	378808	276269	170642	173154	185645	391945	629459	195170	82908	185968	131253	316917	242480	312976	182719	359418	202689	81018	242150	169651	91972	289462	43205	75907	57657	39931	69423	73506		5946		7172		9038
Adenine	2769975	3023851	6523032	6075898	14207958	2407817	861468	1726216	1679174	1665392	1358038	2381666	2096921	157184	810183	4442276	1792906	736937	2026817	1532168	1189880	1023030	8046737	757884	892827	2051854	1612760	2370874	1246684	2815088	4203810	1516046	1498805	711115	1387008	1022356	1640300	7232836	1690419	1713953	6892784	1396018	5530596	5218186	1695038	756710	1202578	1059019	1344811	1573374	549079	1049916	2757230	3401644	2172228	2100720	12384842	1214095	1659980	1336523	2533778	307349	203780	177436	137457	165061	168425	258800	164522	135104	107226	85228	88040
Agmatine						1098998	848486					7505			271599			16191		48343	1610956		815749		1220694	12452	7094	44543	91289		1114209			16839	15997	6329	63815						6907	7303							2251696		11727	179967		10814			4914		7311												
Ala-Ala	466872	505688	291876	327618	378338	722473	315552	208249	196366	365906	267079	430815	171002	239916	476889	242590	233262	124242	161016	290535	289723	347803	284881	281274	210275	193781	661319	261081	416957	120579	139051	122450	245505	58828	135875	71185	264594	198617	248960	288233	504292	93008	156838	71899	103279	69203	109132	133027	96714	346149	226135	375914	177534	235820	287537	1149695	534774	53489	344629	271340	731333	274170	233560	210009	210076	239408	256282						6092
Ala-Ile	20705646	32790912	23273698	24960566	11300649	8629396	27549828	18488224	12085770	12652929	18457206	16465676	37171076	446755	10356482	7283310	12788633	16791832	10006664	19862266	17824588	17223540	27843606	20256882	17043594	13824923	8715648	14984464	13380807	9477599	9550940	9832062	11261991	10101447	11482232	10141328	42736508	36359368	17299662	16291550	16348341	17585578	12278184	22733446	15656878	17674662	20309468	16412953	14397489	12244713	16558924	13528375	14919291	16797588	8550979	5048502	12583690	11362532	16661096	12300713	15101325	408645	376106	327199	332693	416998	349656						
Albuterol																	6111								6238														6723						8171									6849	651792				8887														
Allantoic acid	1013780	479613	250770	1004823	23873	261405	374736	77068	1042701	165892	1033457	633131	171538		144837	102021	836774	116197	268597	205851	521426	480097	1696376	176205	217294	147139	329010	127872	453032	147172	595789	63484	120642	141514	121832	40019	50552	312023	318541	213477	200900	134804	117882	63527	61413	223587	45662	120812	52203	564864	140215	132837	203709	214816	91250	468570	607258	272488	122263	243848	780717	21793	8173	11431	12025		4981	21563	9569	13531	15657	8863	
alpha-Galactosamine-1-phosphate	872279	927556	931022	350583	1894444	550134	453576	1972066	434841	1038775	1093653	758909	1563710	74026	844986	414511	1218772	1050166	820955	713363	1117022	1098315	675819	1342662	707460	475322	979258	1299337	1342249	1062323	775500	1711391	862760	1059393	1301096	1258481	1164208	413657	1242379	916078	874365	918338	956763	477324	370914	1486407	1258367	1570596	737057	1008360	46489	1169732	514480	736139	693843	2324880	1198877	589332	306828	393173	1272602	99004	156466	117016	125553	153042	94391						
Anastrozole	16535	5572	6058	629073	9478	49614	4987				10283		14765	6743	53926	7336	14506	1182778	6116	1738796	7322	54394	13272	72198	24373	10531		13534	54524	995867			5367	83917	13383		8937		35623		7613				5499	427167		5891		8682	6564	21424	5718	20925	5143		7481	6452	5591	5813		266115		21923	7708	17495	31186	9216			37739	7493	
Androstane-3,17-diol	733636	768100	1028264	878901	923058	1542850	1638234	1097219	875574	627444	1274256	1528897	1370113	195898	1925610	1104323	1827777	843069	1520715	1829297	2020612	1509169	1251335	1634418	1214737	660574	1718026	2215130	2119775	575309	1251804	918962	2211280	2102527	1808745	828075	2679969	1760520	2243460	1401730	1538044	525321	490422	1669258	724716	960349	1406896	1032163	1353342	1187442	1249561	642352	1938073	1122496	596714	567749	1697859	727564	2002604	1414755	2282635	237550	284145	347140	377140	370866	127482	117079	79588	124282	223768	379739	133745
Anserine	2065353	1377794	5259081	1926247	8825305	10180846	644854	2755084	50770844	2374613	4851882	860880	1365533	223275	726954	2010024	14195917	4889012	15302236	507011	2217971	1690762	4789575	2228954	1529435	1014760	8690880	2474051	14746298	4214009	16434471	46257788	1327589	13390122	1218036	682718	2342191	903396	8449117	645700	1151086	876940	1785659	669415	500357	11846599	6283300	783713	381810	1272185	771630	5764210	1172084	10906753	411935	2471739	15513888	507964	794503	3352741	4861770	191444	238580	182363	170443	188351	179667						5064
Arginine	6189624	6339650	6623698	7946170	8383764	6656900	1808935	6143894	3662398	4391552	3185314	7034220	4120268	92318560	1800762	5093355	7942922	3588289	5420060	1470663	1621849	6241994	2689501	3821038	2164486	9507725	7869766	3775475	3915863	5171052	8315613	6448332	4966482	4674634	4260774	3437197	8141314	7237510	3202510	4549567	5741420	3498691	5326005	2327526	3151472	4186378	3588291	2769916	4625675	4977803	1955646	13124471	7308672	5939800	9069651	8247372	7674214	2813075	4237216	2738035	2649213	93543216	97720936	90458992	83275496	97806872	95097960	406607	587423	1300370	970164	415641	483262
Aripiprazole				23846	83694	32764									23976					7032																					6347									10149							27370				5535												
Asp-Arg	2211785	1748626	7065362	1838230	571958	927770	1659224	1130272	3845841	563846	649587	1469556	355058	7434	1566685	311354	2437630	466936	2426286	1132701	2039483	1885240	1656357	1645550	829816	490762	4337928	2132036	2404826	3810767	5560452	17657932	2537774	898712	1468755	5582551	6766615	2517192	1424612	3162455	1615322	768424	1042051	487162	229912	764919	1005514	448570	439515	826952	744553	915141	524948	619060	604595	741499	4058702	155073	391467	479956	984374	7538	15492	8192	16797	15190	9333						
Aspartic acid	104158	129268		52779	29676	61056	32458	34676	29131	44826	45286	15471	32149	513459	267799	65459	62814	25831	286028	30772	73046	12811	229342	23488	40051	24757	168666	253133	864395	17476	16443	21519	26182	11421	25998	38040	17920	87564	43661	34233	66145	17979	31593	44634	17390	49466	24545	34563		18758	222235	85828	35284	47664	22938	9587	330917	11151	33544	16061	57886	383336	489390	496201	537978	548224	488251		18056	18175	5606	6196	
Asp-Glu	169801	225534	219780	195226	95829	120781	261939	160671	142565	143544	117212	178518	211771		183186	111557	171753	147072	131711	200488	240708	182418	261084	197248	151986	147105	143351	179906	184901	100751	131331	161923	155197	112740	175670	187073	309638	206717	197278	208779	191353	117207	136490	136623	118095	104694	231029	246345	221276	198575	159405	147535	193168	162217	176750	150318	143469	90852	179883	171232	208585										4822		
Asp-phe	141707	134810	481887	113884	78858	119257	139186	222549	293286	51585	73724	108569	101805		42044	57253	170211	110808	170371	74171	165799	223611	227494	216544	197079	86833	155094	308025	185941	455374	460658	968657	142461	224385	126138	464695	264434	118224	147261	95331	117907	135989	107643	54085	52141	62019	147412	63999	80130	119863	100372	71520	65982	48995	789085	224956	148250	41453	63953	81993	86013						4933						
Atomexetine	17049	27021	25816	23052	11669	16272504	12069	1233743	19642	26295	19944	8698	33095	29717	20607	16950	15202	9880466	22287	18281	27090	27704	16860	21745	12301	33546	107282336	68486160	19305	16148	18105	19873	17850	20241	4476746	26138	8820	8726	46913	23185		7621008	21270	7155	37894	15491	21294	25551	18483	11262	18769	13840	33691	30039	13763	17882		14589	17036	10787	18531	18811	16283	26960	29097	26958	24649	20377	19857	21659	18023	16760	14903
Benzoic acid, 2-(2Z)-3-(3,4-dimethoxyphenyl)-1-oxo-2-propen-1-yl]amino]-3-hydroxy-	22910	535943	11432	28808	250322	21088	3150618	13470	55148	60583	42730	82525	455443	3887	7247	5843	290598	13728	12951	14929	14670	6038	5545	10322	12139	102523	10843	7556	8384	20575	12863	281158	64746	156575	6260	12243	349441	371647	415850	435931	98223	17650	241253	6180	14465	46024	7691	13180	7308	8590	25122	39379	5181	97492	166216	458241	217976	45726	453306	563374	123268	4233		3999	4047	3544	7419	7532	6142	5827	3696	4568	4148
beta-Alanine	2265378	2990006	6142942	4131038	6576976	6685367	2599614	5013676	5973736	3531938	2382936	3523225	2130545	19298512	2907612	2132861	5329703	4913047	6459413	2832376	5218028	4868073	5329240	3560496	2589705	3185523	3956233	3177760	5921712	4577520	4588816	6223696	4627322	3475662	2009478	1826924	4522017	3580964	4631955	3909166	3079576	2142794	3661426	1901977	1649027	4522101	2031991	2072888	6404501	2208203	2508836	7287699	2487570	2155415	3930479	5639766	6168852	1005952	1679886	1763775	2923502	18237068	19590676	17729264	17287288	19764164	19303114	26146	37566	156170	163462	25072	39336
Betaine	282714331	279903821	535401835	828858049	516905248	592970963	129877418	364704847	492567604	332240209	351335523	323738217	267251558	746853471	235853762	206354237	353749934	426800240	376887766	305831143	595634013	1190418444	740906130	650844956	420251066	466406460	490316825	483684897	634974611	578545473	415728700	587932426	173736400	115900832	146753606	166374224	478891987	507989788	368465738	277209584	247106130	234457745	260430843	229158324	145612717	418687547	164731766	215500687	202252797	196065267	233131366	615969844	230124629	384238454	1807648447	2092982510	706696260	98783197	188645782	150764069	216818449	684752186	679170816	634733365	625534854	672199244	746491794	21371195	21499998	25011011	23153587	20968923	23481965
Biotin	75343	163176	1357620	2100256	541959	341874	681652	29997	253333	249522	982763	60419	1431562	6588	194330		256789	180496	112942	8519566	11140	39927	52807	23037	56650	355677	101929	16140	396944	15462	265738	330308	228824	7016	130884	252812	1354130	359180	759461	57048	56822	5301	479244	230005	271069	744569	106353	868744	69664	68200	531950	390808	279070	2420061		970458	74157	6573	4510026	894920	715608	28265	19973	23966	18820	12882	10117	21809	14597	37078	24562	10051	14357
Caffeine	460746	1892403	333160	12190932	2535220	3193130	1977532	1640855	1365361	414335	920318	387500	6395624	6073782	895424	788262	1460668	13294867	699343	261347	2123320	2136828	3721600	764765	36052696	4635438	5988366	16078450	831448	216029	2966909	10072521	3681430	1607721	111463	1406058	3164658	29076010	2516540	1982244	470475	152238	964796	511013	825702	463809	5723296	1503339	681798	4723248	2251342	737800	3019714	557059	4357068	10623336	2371014	453939	5305512	1730678	1064902	5209198	5947796	5425896	4945524	5381679	6196645	130686	128651	195452	147223	53175	81682
Carnitine	60515748	28572506	316502432	96518280	881560192	1241220608	14131975	256349824	265151888	95720872	131808256	63195744	20321084	344442208	145667648	180314880	484160992	285432352	428060288	194926304	246657104	180626048	120594544	80033664	303122720	97295888	431915776	261211184	279763424	418669888	243449632	529892832	555157952	104136824	622433856	276888800	37394524	468971040	24847954	399842240	84145248	182919168	200209648	90734400	28300802	150977424	206888096	823258176	115510088	157809248	251595360	990877504	253778176	417588448	47901104	64410296	156840464	206853792	105491880	15095429	149528288	315757056	312580352	282988576	290470912	327391200	338661632	568711	599796	2521572	1965076	863121	580490
Carnosine	1764405	943981	5262940	5110345	13149376	24297892	467245	4148178	16530870	7543156	4612030	2033247	1641162	101980	2541262	5362652	29769192	776632	3873802	324675	1450440	2500510	1842017	2084308	643025	1171054	22398310	1836242	32971492	13975000	17329730	14000111	4011180	7525510	1681186	1782627	1496779	1064292	1762548	661553	2314714	493127	1572659	582853	201737	2980152	1489951	394656	457350	4061965	468477	13152011	883722	1883355	694637	5550446	16924154	425113	1057014	1120107	2907623	91535	111689	109631	86524	115613	128306						
Cetraxate	183984	417842	60742	79368	1108210	488194	56355	111712	200640	148155	88859	179193	145497	4761	65535	31506	386118	180155	14574	59699	231683	124331	187853	291563	51363	295459	206505	111445	160536	247994	230531	271424	155521	38919	484843	13828	351174	237370	103482	26413	751064	27752	233942	275666	144538	83428	207247	40058	71717	151428	503632	150477	245024	1587348	300909	364057	384998	1352341	319418	35329	94531												
Choline	172840624	134233392	231514912	290037984	168509072	177789744	105648000	190323696	173946384	134504688	144850032	138621232	138172096	290810688	174721984	182568112	220218256	137544160	119306368	157012480	180106672	298432288	225674864	172249520	123326560	166234896	103195448	151141456	196723424	103704112	166229392	136412928	96041600	96155768	83513480	81426808	100137000	139915264	75493832	85369632	220484368	124842160	186546464	151492816	81685088	215067840	70030128	80063032	84306368	91344432	119972120	182923776	121069168	161957744	122423888	103019976	422997376	55508768	90014784	102747728	136852208	246532480	241894384	218614288	219821024	248359200	281939200	1313445	1297600	2570048	2030685	1239314	1363576
Cinanserin	5790	9482										6706	10809									5702				54293											5976		15582								5980	36249							771384					5867													
Citrulline	1687322	1465721	2044721	2082996	3261102	1935268	769987	2181328	1567169	1411904	1455099	1047838	1061146	39260320	2272220	1962229	2343002	2230030	4078620	1291365	1587040	1535410	1838794	1440248	1386308	1738147	3434288	1734180	5684478	4087901	2514431	4723234	1657149	1690402	1033966	1454990	1270510	973334	1122915	1191647	2255617	1567324	1490695	930262	857202	1962611	1041997	1327430	953796	1044579	1261732	3605337	1212389	2563156	1306144	3293487	2629592	689432	948452	956286	943310	41167860	39568536	39230872	33711936	40114916	37528556	349311	597005	625174	321474	311911	341116
Cotinine	658075	587586	275684	154071	171551904	194071760	829150	91493424	485043	717879	576446	193047	459432	21281060	428173	316173	43336040	503998	267432	211914	378027	271806	257989	603353	257153	388545	238537	601805	354801	482212	2742888	2190964	1710588	897687	2586580	3563032	7685784	3877028	3923592	757780	2727855	4597876	2914920	2688694	3878491	1327289	120090824	72568840	81718424	121181264	436503	167592320	4268946	7818226	3115578	570209	37194508	1462975	1199671	4190694	2850191	22692830	24864166	25395086	24408614	24335436	21408316	3162730	1150095	1434083	5177044	7961372	579646
Creatine	138411936	202511312	525760000	162027120	590096960	515228064	272544704	369461216	230675936	202118336	168521808	252716848	165142560	211335680	220869584	186921232	614505920	607010816	693795456	387461888	641801280	517843584	577562752	264623248	275806208	120774232	458811840	265892400	572048320	148071280	144984416	486358784	772068352	438872256	167127536	102521224	253155680	439774912	284018272	604949952	248601536	241699232	155787184	230576496	124150648	250245024	172763136	168703008	250103392	173154176	345578528	311271104	300185376	150478688	197897248	126104360	405016256	75490176	107772240	122870856	118080264	209126048	218402416	206592656	213366864	239995440	209567872	461778	451877	1897675	1671243	364074	277195
Creatinine	3390691328	3711229184	3648973312	3847374848	3379872512	3557102080	3822207744	3502563328	3838893568	3542423552	3528797952	3559305216	3572608768	737428992	3373984256	3425623808	3848720128	3589797888	3477553408	3472130048	3404268288	3428264960	3719822336	3446339584	3518943232	3639998208	3433262080	3502563328	3813933056	3204780544	3613694464	3336067840	3515630080	3265514496	3376440064	3261300992	3887037696	3748053760	3520683008	3364004352	3603510784	3347255296	3320708864	3414769920	3587390208	3400202752	3709646592	3758811648	3709526528	3578732544	3493703936	3567715584	3572609536	3679056640	3421087232	3229380608	3731478016	2976482816	3345997312	3408340736	3442821120	706604608	695146752	656342080	661771392	699270016	695887360	663306	4574444	10556160	7083858	1136448	919143
Cyclo(Leu-Pro)	584012	429063	405114	158108	1423059	578305	441229	779105	123133	57373	26052	53711	405771	74706	245466	210482	634633	135556	230385	438314	132544	179689	108356	34900	72338	2130673	83143	117547	412612	138552	372493	1014817	235801	314897	118266	242680	777179	1463159	785603	668843	317394	202093	396020	823750	277945	141701	663228	267013	386884	739682	427369	756404	284395	112342	2859066	3082041	831492	246540	1531762	1202329	188098	56613	81220	66181	64389	78928	72687			6637		11944	5755
Cyclohexanamine	1120398	1403359	42644532	504580	1002764	829651	664596	1230407	991382	942507	911554	1171271	785431	850416	702942	1699680	797678	796375	865098	1069992	783153	54883524	20189012	2459767	481146	1948974	1114562	1167003	875891	4732564	614078	846491	504582	1203705	2842719	59882	942346	1205248	776588	836429	821712	3734479	659769	921592	894368	708158	635267	429791	859449	1314456	464765	813883	822076	319383	1470840	814403	36542620	624777	375856	1928467	582161	1180201	1229304	1201307	1171627	1255981	846686	188252	284266	498757	732782	338492	265028
Cyproheptadine	285839	318996	234774	473434	142745	281550	225730	130381	148392	80573	201312	101980	890420	4087	68442	26441	146375	353201	160888	304123	94112	68592	92161	124759	231165	1383195	66234	151579	228416	276012	234889	227488	247415	28172	163709	229203	224090	138105	432355	284759	188747	252124	314923	167277	246054	226422	134972	464786	23964	42079	421696	305988	82102	256624	120886	376222	56667	159278	167428	134633	184427	11953		4110	13954	8919	10590		4365	6296	7049	4503	3233
Cyromazine	91481	88931	89377	89970	122040	89650	89056	85310	1442563	86919	82569	96184	111562	77541	94865	82582	86591	71728	89371	91178	97295	80024	80819	100001	89018	78303	85012	79573	81471	72659	84743	93804	91675	93723	89783	89034	91471	86851	88585	98065	78311	89828	94268	81135	90802	89537	76377	91052	64655	68269	93978	78929	78959	75027	85912	73722	86381	99276	101074	88684	94098	98478	86364	84830	98457	91255	80142	112484	76848	101842	91064	86262	91054
Cystathionine	148064	215527	1142385	482323	352580	261261	34840	326179	1492726	397947	620190	456770	91292		815996	244305	457720	319515	485678	116062	484633	674750	433700	302504	150962	357550	899998	232584	2784112	995148	1158611	3286808	344990	212010	192015	292356	223655	164472	390880	169222	463598	113273	271214	55242	101691	549355	120487	45630	220260	103174	85216	429457	354618	326725	72945	171755	578360		29601	180043	216436		7392				5470					4882	3523
Cystine	695159	985995	1151640	1123269	2263374	6803	711296	1330994	1255568	897746	1064838	721596	822720	532376	1018040	1016757	1817135	1932223	851348	518589	1277150	1554345	1129995	1423600	1427356	1421602	1533234	1485346	1688010	1752991	1824136	1616729	591209	582737	751859	698107	955969	1042508	708011	634097	1136110	860985	745230	618867	589054	1194531	848371	627663	687337	584874	487839	2125882	667953	901349	1537009	1726672	3152835	268777	553977	564166	644922	641094	642651	309601	325830	480362	492154		9133			15364	
Cytosine	10239733	13160553	11087165	18215584	7926465	15885339	28071800	17162064	5852389	8875147	7381458	10863745	12781826	304263	15219860	6512904	6822080	5815271	11097140	8889798	16892788	22044060	15010077	9250262	5510701	5692948	8220332	9039518	12932816	7682758	8660202	12636235	8726914	8036188	6212457	6908020	11543314	17233778	13565878	10294448	19475956	5024491	10795306	4309694	8054396	7799344	7752390	12425126	22996608	8796820	8041035	23857270	11354311	14399036	9569258	10414473	9280064	4582204	16820972	16893910	11653540	374908	374605	330670	299758	381958	288676	69452	75535	84090	84627	70553	78461
Daidzein	420060	120588	146352	20024194			1776850					1089127					35781		180457	279698	3083268	205744	27198	29030	114244	6884	52672		47251	44653		987588	1540582				11561	67399	216366	1823819			43718	476176	14097	124713		98915	88191	57120	185602	148336			728712	148687		313685		70562	187963												
Decanoyl-L-carnitine	174430	169368	151738	450710	233417	455891	120170	212836	540963	520441	569140	537346	161448	244155	194505	63490	297514	504259	208081	277913	391793	183660	296764	195143	435675	230515	313824	326955	323508	386607	136857	261182	304530	117069	404719	257701	103668	311524	107886	196484	158748	79694	251122	135098	296301	340075	144917	262022	146842	158316	250767	487666	302146	446078	302108	342895	332424	12850	217627	124277	228592	253386	233049	220911	198888	243733	203300						
delta-Hydroxylysine	351814	448629	320119	755910	1997976	2240635	161802	287949	741225	210688	236517	208895	181036	87165	358654	352354	919069	186156	379054	170657	261907	424451	199520	288441	145614	267487	981697	380478	2239974	2129978	1131335	2340906	193813	197375	218417	185035	297878	240420	289953	165463	348008	112506	390595	91360	56971	227951	185269	95276	178947	271660	863827	681384	122114	289463	168213	718711	1298171	40134	28439	53454	51877	65793	59794	92136	66990	81793	80201	10571	19711	20987	24876	20667	19077
Desmedipham	499750	1237700	1625717	792308	13785579	294455	742166	133144	310346	458107	462671	771002	1850285	12712	72367	177951	1567700	119025	43247	248153	138913	867562	382717	82421	539023	581958	803089	208574	1163552	656168	93281	1474800	132610	503814	550785	126321	1519614	3083382	1154632	1699276	197957	254903	771908	225908	258716	1752253	925062	516271	559839	821205	257903	286045	261723	6560740	210376	1050199	956271	1288131	1922339	1101150	2037934	9332	15427	17313	10235	15248	10454	11643	12852	12904	14613	13839	9432
Dextrorphan																																		312092	962990																				12177		39311																
D-Fructose	3143639	324217		11645	87150	16772	4739	632979		279122	160071	382687	963971	6141	454522	102574	44835	12897	549330	797354	184277	223109		309366	73644	26821	79162	85985	1127890	208799	20097	394225	106196	138061	576057	594019	175652	122538	261644	65364	54282	141808	101930	71000	24643	98367	120501	48358	4605	235455	98907		5219	68830	136347	241557	18681	215757	154335	57635	92815	190714	95344	93676	86287	92331	8172						
Diflufenzopyr	8603	66500	146585	6884	22844			13594	13091		32922	23853	29501				24369	270934	8017		23801	8301	17004		67234	7003	3594422	4008297	30644		6118	15057	13574		27039	59075		275819	10547	12343	78672	46574		114077	6620	7404	9163	20418	11795	21703	77417	28739	67414	7655	103780	30024	3031388	12668	7546	6875	7052												
DL-2-Methylglutamic acid	1553755	3990608	1069694	1325930	2810519	2516268	1606113	6374160	1690077	3631134	933464	1523151	1976778	278608	7784881	3570848	19464926	10381851	2184195	3195258	17577968	16458423	11432311	2554059	2727190	1850544	1322702	3269885	2017327	2480713	1541136	4585891	6245927	15260544	12869776	9243282	5680302	2007556	2378942	1708956	7060272	5666962	8018068	7726139	916821	2066562	2945056	1169199	1237673	3645712	711616	2951584	997031	5709600	1188536	1765240	2079608	885647	903888	1315276	1262493	290001	291590	268068	281224	315805	284461	33751	37104	30675	34980	35297	31407
Dopamine	85414	124720	115080	7469	79153	92919	336053	65456	75863	127456	105988	82283	125670	7823	44437	27241	158070	23435	132093	9401	85019	94170	90860	67096	120893	100461	39432	66424	48300	22801	79142	103046	47538	131740	132980	67175	153338	258084	83644	38781	131968	36129	175062	140657	49165	29098	206821	282670	135417	131764	346088	142782	93440	55542	82044	67882	209590	85504	561678	191470	50323	6157	4152	7143		3978	4403	4944		6314		4996	4014
Doxepin	16859	16953	78624	753978	6622		28053		10769	55738	14289	7492	10762				84034	42027	60298	93175	5470	42625	38289	21210	11923	273687	150112	87761	108181	1779956	103079	97169	29485	52247	14284	213108	27289	8061	50252	10768	42234	88182	95984	27659	1408660	167500	23604	226680	12776	5193	27277		41653	133346			50182	33066	31027	12809	56026												
D-Turanose	12578958	12735997	3971647	2421702	19823531	3746765	5455344	41139258	9188697	4238777	6947676	3060652	12853764	3286102	7097879	1340633	17287883	20427418	18689186	6986704	1992802	2429442	2127993	2338363	1333659	709255	2000605	2684163	7350095	7045959	4251017	12834943	3356733	8918615	8240039	2146197	7996455	3481702	29612786	5044084	4204936	9470984	11262326	2895037	3559296	4801740	4433725	6664937	3833175	8810814	2591547	68269227	3827489	8985123	38108998	4105764	16349965	2664039	15278379	19480016	19130167	2393141	2638167	4259182	2939996	4986377	2995723	624439	564016	918731	886299	577552	346979
Ecgonine	19812		140144	25904	713454	1167419	13922	144032	169359	62766	102447	14278	8176	601191	63277	62751	375879	187398	217630	101727	89298	80705	46133	27575	151298	19965	535343	450917	179374	216271	125575	352869	523339	65809	372675	145921	18076	333464	22397	195767	57148	101498	108570	41918	23601	69976	112437	391656	71104	106644	135825	736536	183949	281680	71795	352106	200364	74506	75364	9380	104497	589640	595200	535808	550637	585036	655097					5321	
Ergothioneine	407027	303145	197405	111752	112499	129582	299742	288495	165137	296406	237138	201178	587638	146870	221458	214771	315604	533270	500614	409412	300124	474646	421014	382533	148088	277069	100451	249787	552086	211232	233261	177182	206163	292115	193388	251367	618578		318809	262183	275372	148563	301903	224372	84560	360094	108782	163006	148685	216330	160707	262187	109588	318597	199978	302779	314306	178826	285249	422592	433872	79781	124462	81015	150275	162098	95325						
Ethanolamine	10918572	10675224	17033626	15036047	15196356	40557	9743001	16464010	13681656	13741846	14064902	13462415	14825789	1156607	13454812	9433640	17555178	13876844	10708128	14887966	13685494	16961968	15730722	14388515	12209335	12811718	13779064	12893356	21178906	13323518	13426676	14269089	11966535	10635949	12966999	13640685	19833158	22563368	13659308	13768277	14714429	9893325	11957837	13353069	9305866	18192878	12925887	12343372	13874724	13670515	11325750	16690837	10626310	12559113	8698873	9254073	19020572	5469904	10239900	10735369	13372150	1052958	1085557	1001800	986963	1085101	1190710	5422	22129	96382	70017	4471	8662
Ethyldiethanolamine	3255582	1211222	1717538	819073	2553046	43451	135361	1273118	1029379	499612	848847	3549108	631121	172618	975550	1001758	790870	585251	438773	766523	640134	1464472	1330868	2464451	2119626	1733420	785026	1482577	509041	298214	260333	318810	465976	2718826	870809	455588	796116	949961	512793	1075927	637507	502014	509028	416535	357261	812298	419042	499269	526828	1157000	1151944	1300498	685513	586372	857488	465504	1386814	390090	757840	1707306	1284821	121943	121684	103021	125842	146738	168700	96080	65777	73584	94995	170060	85622
Famotidine			642613																																																																						
Fluorene	784767	950394	1102818	791579	647480	879408	1185702	1047995	548401	635024	584555	756638	880486	14302	687413	668924	732963	648080	931988	1539101	696100	618115	1170899	655461	1042476	627658	597384	781133	1010835	949938	592244	403407	611133	476279	577194	512345	1791266	903073	872086	869939	1062581	562836	553555	740118	482945	532890	719552	911712	916090	931036	1234923	788652	891206	700415	656904	463656	1022113	265098	436270	538593	552395	21071	24998	21798	18057	20688	23470	17269	11711	20839	17447	12663	9515
Gabapentin related compound A	1287396	1167995	1546759	2138640	1953761	1899898	2182972	1909819	1269798	1224402	2293238	1675568	2340637	398580	1656489	740461	1829759	1772157	1156797	1440263	1966366	1999044	1786874	1992052	1878402	1592309	1756251	2219446	1629348	1785292	1886987	1851384	2041291	1749130	1638711	2154006	2780644	2335216	1940512	552394	2209556	1136140	2065389	2254028	921484	1924677	2054015	1926990	1578633	1225182	1782869	2240749	1735505	1732533	2358108	2115346	2447274	1485372	2076861	1569076	2051158	354562	395011	316518	322028	409253	394669	26206	17946	130968	125174	29345	16069
Galactosamine	6533045	710409	516068	762636	1151166	495291	576340	1169677	1001595	904615	1571952	741368	754391	2686081	490486	324945	1527848	759709	604164	443858	264958	1461269	266515	482372	445194	437920	470673	600683	2635344	648741	596049	1398559	993173	237867	615155	1498735	1413304	1170280	859432	372658	980462	325557	682525	769127	272407	573892	664399	836218	642056	352778	796860	595706	488760	669656	25498688	174765464	2389878	427182	545746	320211	476007	4640284	5916723	4477664	4655565	5919514	3310299	4833		13736	5247	6342	
gamma-Glutamylleucine	346730	372041	482756	825720	362024	471904	203239	296368	697101	439530	513009	504944	1875108	198632	490443	209420	338452	327352	332951	218082	463352	524236	576847	447727	363059	403554	786497	437981	455591	410702	357122	521327	301945	184762	282011	381962	635120	302267	409829	313327	406720	249057	400314	767504	195029	513871	521135	378842	489938	584965	257448	466034	331104	375982	279721	466199	574860	437605	584951	242645	337016	202347	227604	176334	211392	177646	156307	78220	103931	111722	86488	96188	36444
Glutamic acid	1100009	1434072	1387637	1621061	1331225	19527758	1691596	1252692	747748	1105315	973452	1033192	1167188	58776512	1533796	490773	1242862	825759	1156463	2569611	397402	464735	1119946	637249	485631	791313	438015	1365110	2056107	763301	843165	1106839	1068892	1107437	721043	602238	1894421	2303320	1367903	1125127	1360815	1115468	1053129	1362581	737846	961421	977883	1157333	884280	1133830	4067164	1875929	873706	1522128	644093	2260092	1376957	503912	834398	747088	791293	54481504	55467164	50374884	52179388	58704132	53740284	124605	46081	416676	295838	40396	46094
Glutamine	21143456	17695612	35882424	44497620	40650836	11719323	14319057	44069892	54372544	49438976	65224240	40377304	28255828	115623016	30783762	13140426	31263888	31740690	29827266	17290274	29004884	30608856	21316830	23477590	22314012	30522532	25673312	24067268	63957020	51988628	49358156	57981944	40134144	30014728	39524920	44355836	85882512	48584688	53489800	33118614	39455404	33082350	36267556	34919336	14500783	49514308	25850978	29708108	32566938	22733248	15539246	53457028	21575320	29851684	24822380	49605656	59539040	8660691	14953932	15852036	21078902	108389512	113601208	102310320	100810232	116217016	111729496	17594	43693	555323	474366	83390	56885
Glycine	5064687	3056460	8601943	11725935	10417074	7638478	4373304	4157897	22831386	10244305	24949508	10767479	2925458	5837030	6044654	2589623	7540238	6027029	6852166	2253383	3744052	6196592	2560336	3667244	3435453	3297124	9819699	4184583	22851804	14878167	11918540	20465436	2879598	3236970	4801339	6415693	15600188	11013570	10397510	6621388	7557127	3369297	6175034	2918104	2201344	4783634	4664494	5192476	7411468	5779220	4189731	6205562	4217264	7109271	4609310	8217437	24391666	2608838	2749497	2201959	5125984	5880512	6332507	5456779	5276722	6446538	5439784	22231	36105	50380	34822	22944	19617
Glycitein	48401		14663	2322539			174938					614360							6049		465773	45318		6940		7032						54509	379441				17264		10282	73056				6481		117985			29157		5200				75324	5196		17821			12776												
Glycyl-leucine	7446	15506	6930	857346	19045	28355	10569	9843	12046	13060		15386	7554	73644	12650	13314	6287		9188	5790	5408	9218	7249	13573	15190	11250	12950	8016	16838	5611	7204	12429	7609	7553	7851	59260		6762		8383	11429	15399	7605	10816	18031		7060		15930	12891		19294	5908	12717	14780	8895	7165	8433	12096		9220	58555	32599	36404	19328	33648	55404	7948	16708	16900	14028	8549	9942
Glycyltyrosine	108838	170516	115135	234992	115342	84806	175941	173726	134374	59793	167095	109030	165987		124148	135035	204864	62010	37007	27735	46452	111549	53807	108417	195072	76321	51251	159187	78047	95257	84656	58975	11865	36794	89445	109397	159528	47675	61456	99190	160248	39973	148379	85953	78059	92167	53039	64661	128964	130367	85526	153493	109793	88815	1216027	199832	219214	56800	76175	53540	169658												
Gly-Gly-Gly	123791	157029	96215	67949	107875	13864	29581	19301	90278	89201	73803	137106	118178	635615	90116	38724	164912	104344	104448	144638	129173	120265	126918	162032	178439	57869	88531	140046	106933	130528	26701	140754	130024	109934	160332	67873	272576	159771	163278	177313	133114	60333	39762	101937	127115	82206	128560	175432	17170	110248	131050	138460	84767	123583	154104	35738	144148	20672	199530	146804	180899	345687	493205	594392	681366	702619	638076						
Gly-Ile	86682	312689	61002	167924	9904		76336	27479	19931	72023	89554	73429	96351	7555	59887	115004	61477	84461	78417	84021	60315	135194	1825356	127779	111632	126473	126890	93762	116517	26096	13987		68263	10635	26342	48663	247420	314959	135020	57666	292629	37377	712323	44144	61612	225780	84373	109918	527283	119458	14735	10966	43957	46464	9878	21417	45675	19522	106651	113464	102955	8824	6823	21179		4828		5756	7697	13138		9309	
Gly-val	175340	535592	15166	8454		221981	19653	213920		87400	154434	81163	56993	141642	208211	215984	161042	25354	146091	144733	131382	335617	24042	331550	79116	227330	439494	51708	277340	12348	5279	5193	69048	9954	156277	76697	128301	82813	134371	295342	608796	12520	41953	138374	38491	8456		103580	43054	352577		144692	31157	66347	182720	146214	196246		280984	187902		126739	135946	108006	141885	159738	118180		7390	6166		5024	6356
Guanidinoacetic acid	62246676	61291288	133580552	107976688	84729320	65689900	31405106	71293696	75275472	49898992	71438768	35282996	33225790	4183188	35715228	56556988	84730456	103382608	101492984	73148808	75944920	95801768	86554528	77433008	63908868	45903320	88754776	62203244	124441568	65897468	55027340	94308256	73001768	79579624	64720792	64757276	93354832	89714320	52663016	65813308	73737632	55442828	64598924	42123392	30313188	94940464	25646582	33327362	45020364	35395780	55252108	52939484	47000276	48531196	48998216	61059840	106920736	24024262	23203094	24377026	42753092	3704914	3622593	3686657	3403274	3847018	4157461	1051919	995322	1060659	905682	963967	1434986
Guanidinosuccinic acid	11571129	12845405	15742922	34940332	7929574	10730849	22711412	7615666	9367330	17610000	15453635	12841072	11676472	618836	7385430	3677009	12208660	20645566	12016412	25957032	15142456	5171608	12240600	13142265	17276344	21086510	5845875	10846624	11442824	8973671	6984748	8886837	15093219	15067304	11136070	9967226	32455184	23797348	20454368	29363836	20773672	15844503	8251096	21940118	14678155	29030484	12380351	17297656	14130177	13043006	19705750	10806569	15360831	15558150	5038326	17585120	12002957	13457039	22923972	19691146	24338452	536826	570703	469303	499382	609502	642232		11877	26441	26096		20805
Guanine	1092606	1623692	2340994	3247036	1251075	274187	543705	1608660	1010032	2400449	1602829	1916014	2023439	27596	837904	1086322	2176656	1885331	757726	1347934	2535891	2794198	2726335	3019562	1508128	1304522	126883	426843	946838	1178762	835334	1514344	187808	2050530	2179913	2864084	3980372	5343784	1495982	1270126	283925	425420	1197084	144059	617415	4262649	4136837	5111672	3166716	2268411	215877	524926	1134459	2441359	1535111	2125323	452571	1546618	1342759	768707	1706245	33538	37015	26409	43130	30363	31066	44101	27052	38557	19773	29112	29570
Hexadecyltrimethylammonium cation	1688704	1520983	383307	163058	180196	542754	273326	427596	965974	908704	1662062	291418	1643024	934382	2578828	1173575	3000014	1013508	426647	841815	1213880	325018	106787	362500	444923	376327	95283	9645119	86436	83186	259048	354565	1040711	258980	270676	762995	171575	251348	524507	1147742	487408	192185	166171	318156	504125	156001	620766	348756	347411	325403	305080	2245460	1052085	831659	458483	543497	784037	404912	495756	413005	126446	599659	642736	1381952	1285844	911026	963007	876905	712328	819473	824388	758492	806589
Hexanoyl-L-carnitine	802212	703387	2074858	1262467	1526014	2134452	784169	1453981	1092517	1111982	1243101	1408508	690352	342201	728322	411926	1195787	1693509	868497	1071738	1423523	1024582	1006198	1000647	1321423	907865	1651066	1956217	953136	1525179	756293	829829	1131410	487435	1197948	940677	1217600	1804070	688712	1386518	692468	767750	877095	670699	778243	1068291	638968	1328453	947560	649976	1087618	2047543	982315	1556791	1188654	1043273	1461616	974962	2396930	980679	1829049	361632	370406	303265	312545	231447	396788						6499
H-gamma-glutamyl-glutamine				83994				6394			8896	5540		1281556	9434			5648			5626	8132					11864					6959					11377	7227	8713	9852	7590						10192					7344			14304	38558	15890					320727	509365	559709	693366	1078046	1256791						
Hippuric acid	413149	2032370	1019996	108094	19431156	452300	537265	65250	191700	1334339	1426058	1667445	5194285		60464	34228	579284	5039	133371	346169	308615	973951	230042	68146	895991	334552	1181590	857141	975634	2293652	81549	1297222	27883	243892	608205	227180	5501439	7567180	2229006	4056040	413578	951907	812062	1004794	127833	2038910	599525	298123	168379	555114	414456	129475	281132	10511487	557494	10789819	813971	3507410	6270326	332289	4750596							5356					
His-Pro	6646482	7461256	7775900	8662347	3558084	3708218	11400565	5525704	8782817	6785328	4909072	6350048	10645191	1019905	8383432	4807328	6397914	4694723	8106550	5958894	7117895	20763884	14359493	6481150	8707873	7231262	6338689	5999406	10531789	5268106	7174523	7993103	4307033	9990808	4448080	3920697	14715751	6356434	12635585	5324559	4535646	3454518	5860517	3025420	5853415	9086810	6517789	5062691	6659756	6052332	4086356	14258374	6884005	29487840	5894086	10251060	6970120	2558310	7285313	6359805	7200715	1009076	1242326	1018904	1007540	1013588	966000	93124	93703	89793	64970	68714	72226
Histidine	69878184	56940264	89536720	68233664	136978240	114147528	30137616	100764920	94215800	72920496	83580704	61227904	34012148	42645956	46467732	35351504	95470752	51738840	56552896	44038168	74846024	81157272	65509212	65987940	28977928	65431716	55036384	43083852	151064416	113616712	93540408	135320240	60214756	59640004	65118172	48932812	99275080	78922680	78452568	63750572	80783352	52827808	67107544	47385708	25936730	69663352	24922114	29752256	27738416	30505746	38298176	139374784	41466408	61210872	31412396	44228004	141406064	21143428	20151750	23819976	35000396	35949320	41254532	40658436	41864976	45860836	40860344	216216	12314956	7155018	7123836	20779642	6546324
Homoarginine	570459	487257	2201944	583180	5910322	2536901	220688	2098371	851266	507895	1173257	297073	364801	1635981	2365550	1821326	3204155	2032709	286758	155247	2223234	1142127	1587154	981362	616494	543173	2265639	875306	4673674	2621358	2587125	3270844	3052133	7088142	1549148	1604513	596194	311403	203652	240021	1016574	704899	1152787	509320	207561	1647860	162952	183334	160324	218288	527707	2050722	605157	1672735	157576	150875	3764357	352667	128095	141084	182908	1915866	1904381	1736388	1642193	1745585	1572720		58609	63165	48681	122830	
Homogentisic acid	5611150	4369018	3359288	10195849	9115754	8189674	5237134	28002852	21495485	13818857	15756092	11281469	6313152	41169184	3535677	5592637	10885778	11904886	7986593	5142167	8527604	7571443	5645890	7036688	6923869	9555494	5611533	5204753	6918351	13163886	14289588	10919654	8488958	10163270	12603484	12570985	9414195	2916613	12756280	9824264	10667686	12584433	11111376	8083927	6178169	13840439	6163339	8604391	9563303	6076125	2984752	15058335	8183555	8996225	4895813	7387775	10389770	3680436	4733396	6448723	9434856	30030654	32803484	31268784	31002124	36531692	39236120	4317	22768	283446	342953	33622	312569
Homoserine	544173	599143	719689	2054552	948079	891916	385736	851689	1320909	936729	1950832	1101580	435826	237811	616128	308879	639997	356824	717753	346958	609440	636383	634961	445527	258008	370630	675354	324934	2646906	1068662	704417	1463682	346536	280401	419048	501140	1589007	631961	955835	526659	860285	245472	684077	209356	172288	510327	242207	300980	1077731	329829	358514	706437	286947	451503	293366	519966	2074900	157625	442043	327967	469283	314824	351342	249317	241170	305163	240342					5819	
Ibuprofen .beta.-D-glucuronide					124147296	68175352		27858082					16224		205743		34295				11469		7682	52109	8065		7952									7549538						37403132					174483	112605	121362	86954		43024340	24253		707429	1783337	844607																
Ifenprodil	407408	220962	74813		145012	156344	211371	25252	101241	34176	6897	36406	213873		80826	84417	112709	31526	112587	7062	339028	44256	23266	119756	40273	143677	25443	63027	16788		99758	174032	41786	39712	4697		483138	70619	154153	108015	40387	31210	7714	17473	21825	7340	26637	19114	5401	9756	15194	127429	15149	21694		88607	100166	66396	71969	159477	103533										5337		
Indole-3-acetamide	111118	51999	62151	843415	935078	535580	172891	867205	166460	167798	443825	128049	264469	9010	64409	21126	189584	267288	129250	102574	178524	100617	131274	206137	96599	95473	159396	34998	149949	179903	384224	287037	179002	100774	136537	206668	856676	9390	158540	63798	135932	143676	202923	68584	70411	236651	171057	361696	734546	88472	140247	606024	127008	354303	13129	184692	137964	131234	223430	185494	105502	12443	8979		8352	12671	11482	8741	9205	5799	14653	6663	12040
Indole-3-carboxaldehyde	33710		59599	44788	95733	102353	95535	44167	46077	23158	53413		37001	7640	12405	18343	33554	126107		25568	20831	10790		42341	39816	84115	36902	15393	86085	352091	275924	235577	19706	42387	8673		46408	12972	134646	16051		96137	270051	15783	26995	77870	23420	86144		23657	15839	91235		146176	55064	71909		83411	469134	151190	160231		10516										
Indolelactic acid	8776	6874		93896	13481		4980	64875	9079	5697	10898	50149	25440	449863	4915		13483	106263	67503	12894	27806	12577			93806	25321	189855	61057		8937	16286	244623		138552	14309	38160	238552	83290	140071	38402	81987	49032	63969	69030		150773	181313	96153	7557	112961		7319		9338	25376	71182	23767	89856	105096	42777	191104	72733	102510	2319547	1958295	1161677	437030				4698		
Inosine	480141	244219	1191709	1428822	23969	34289	246039	285804	317209	394925	362523	306956	280193	19868	324087	68256	466394	225563	636172	85613	900273	743457	1450979	945574	363642	650428	303170	158880	1051689	338973	565541	490832	1143717	789308	993009	1069213	988928	915103	615795	622256	801761	624112	593687	1007128	222757	1550662	212166	285623	307986	199755	265838	237718	393979	400680	300284	945438	649479	157314	376636	300553	340782	22013	39501	61993	34990	26526	23256			4685			
Isoleucine	2774166	3072748	10878039	14027456	3065162	5243174	16880666	3294716	3068382	2109055	2384759	2329339	2427703	18278780	13370344	8630367	2621522	4187047	4078506	4388323	2960901	1910037	2839076	1844536	2237066	3728779	1958363	2819221	3274926	1861281	3155577	2818194	12660834	8114229	11210043	10005297	3752016	4007191	3539660	4013723	2387124	1842344	3329584	2838917	2878162	5497410	4994145	4717214	5211420	3458770	2846443	3856223	4190203	4055537	11070133	8687039	2318006	6799232	3086825	4101337	4450962	19304798	18311882	16319295	16681520	18665386	18435754	62200	92848	350482	276969	76064	75838
Kynurenic acid	7769727	8363274	9716483	10901977	4334164	5295534	6550545	4847542	8190690	9622871	6403830	9763318	5348430	102374	6183524	3693768	10447368	7535044	6905736	5366074	10032039	7172021	10004091	6705528	8233946	5531718	14005037	8938587	10689078	6397561	4597736	8111178	6315207	5472410	3912762	4494168	7987490	16646995	5184120	7836008	7972530	5295237	7386940	4385654	5863052	12437370	5474690	5150894	2795420	5292399	6004239	5535012	6140398	9483790	7465246	6593204	11112500	3010630	3186182	4014479	7364181	101645	104189	69767	116447	87047	86982						
Kynurenine	210818	682809	491935	409101	589205	1285445	239181	559520	235516	278501	161203	186039	554850	670162	332982	278753	552077	471292	338013	269345	282091	571955	174736	1376800	357131	187010	747700	505595	825358	527445	580968	767064	509567	223961	314771	472528	411619	233856	458057	492344	441449	515620	320781	349807	932099	482722	307220	162970	205883	368698	689899	2869472	655660	594074	165131	131908	660679	69919	345890	221765	204606	618472	583507	576859	521468	610360	549725	147653	130502	82696	72560	102180	98760
Lactitol	26160	28009				31967	27334	25821		24753			20060		37613		22201	87122	38152		31587	55984	69467	41040	37820			33537									43826				40223	26871		24336			65196	68693		49631		24704			59218		11804		10154		6967												
L-Alanyl-.beta.-alanine	125132	148823	1996612	634652	339739	429341	119500	220555	378584	1319354	134453	239811	103134	6382	105477	302376	3017876	77459	362784	597047	1522907	490847	1121660	378285	335693	126720	1299827	388624	988087	224459	1682266	286960	562191	481695	152640	487188	295015	2268391	907930	36415	1570648	118733	174905	123697	127188	528025	168922	286004	1053694	3943771	50786	541529	269832	538672	193458	2051916	736755	103075	81221	161853	388273		4596			5377			4382	5623			
Latanoprost	42384				9030				7427	5965				37714				9680						5565	9437											6484												5975	10280			55185		38174								487119				15521	30796			11955			
Leu-Asp	1051488	1263195	2038162	2596496	1215944	1047770	618924	1699142	1729360	1364923	1525800	1336953	838425	192842	1182826	589054	1732210	1445661	1211148	836377	1531087	1737000	1817122	1412198	922091	854922	1901537	1219796	1593896	1014641	1119974	1733087	1040136	752019	833080	872123	2161012	952071	1632984	993034	1301790	758678	1248466	656802	439027	1566711	1015575	1050513	1144007	1424443	671496	3136474	698887	1348047	1510579	1257233	2403936	260116	651162	810295	1019094	201506	183208	181601	203654	180444	191987						
Levetiracetam	328708	567170	346661	584771	372749	633826	1192765	744132	297238	136203	168989	230260	805354	146555	191655	138328	1223399	326298	325444	350736	260025	286209	265215	203567	286586	567824	58382	97206	317698	257589	460797	734254	436841	338457	125945	195812	1575067	2361937	1026715	365104	527233	221695	638408	489556	263178	267118	490477	361367	305821	431694	297070	744809	369114	420554	1251756	1731918	679696	383877	1060700	1071899	549897	107422	101901	95574	118422	118239	141732	50757	43291	86537	43780	122802	41313
L-Histidine	747731	439204	843845	924313	1787327	1532151	353068	1393028	1349602	1087558	1264778	830006	307355	215091	450933	525920	1068509	642917	972790	510098	1034709	1045876	802525	776466	295456	809141	657211	439086	1631656	1583941	1189099	1801394	682369	723833	762396	784425	714156	839704	873435	585664	1073919	841006	1034409	384879	309666	1010052	312142	336030	294954	349363	423884	1612473	384320	900560	208668	376995	1104174	229567	190298	267232	446231	155904	189322	151429	161975	210898	226335	4931	10163		5217	13135	6792
L-Homocitrulline	1125924	1644160	1722527	7914641	2883594	3158970	41220	1613468	446037	620644	2258157	1247665	1771783	6783	115133	1900168	141956	906704	2482136	105826	1908295	1477310	1500012	26152	861929	1704047	995078	1395154	362323	1575529	48168	167277	500888	633881	511373	427284	1596253	514392	1421984	53521	1869515	485410	1193845	245691	430529	2420403	1295886	454112	965258	1377020	635581	2325973	91371	2934392	1326616	4876290	440907	414586	304337	911103	1802893	121481	113609			102770	5552			5141	4854	5299	
Liquiritigenin	247288	85086	238383	1066627			832801					350317									16094	209240			200634		29533		16785				29482					7813		208724				70564		70397			32084	71248	35631	6202			129233	217218		417953		14239													
Lisdexamfetamine	10749060	13893087	14018035	9911927	16247237	13950765	13324067	11736154	12366238	9562973	9915648	9631787	11689486	855404	8103320	7945427	12288584	10748387	9314533	16259932	12136096	16929248	16429377	11223315	12585330	9363905	12647994	11328240	15388034	10744377	7875512	11160025	9262799	7786763	8272496	9408878	18523202	17796832	9768712	10552401	8825829	7560892	7775216	8038690	10177495	9749183	11218136	12640141	12579135	9812160	9823372	15949892	8543303	9518717	11563533	10064707	9476281	6421409	8837263	9591384	10614226	810972	797364	826480	776348	766361	821277	883676	877035	886987	832749	805170	894500
L-Lysine	25892548	11027338	15415109	14166991	160248490	74219866	1758122	24338975	18463495	9876820	16644228	4935574	6354181	69825227	19788765	11475306	45556453	15913422	5407315	1135754	667613	11047423	1860354	8696639	6142074	9249084	38814884	14529019	111383844	89846708	55271739	77747958	17644866	34586246	11430462	12378998	8557080	6727940	5279350	4962187	18887064	9772448	24816646	9536832	1828489	14218798	4021619	1930776	3396860	3389834	3462750	62367913	3480112	13686476	8525541	15008249	108719892	1371776	1268532	1278876	1897084	75942122	73846965	63594233	57982492	69542882	64297013	19725	99930	206148	155751	218330	38250
Lofexidine				1601172			35508				12635		20192													9992	10689		23504	19861										11077		8944	26093								12446		6059							6371	30622												
Maltose	1075572	2018138	924144	3773664	5836865	4653452	3704006	7584134	6763234	3278619	3589769	2346214	4090037	103493	11885565	1437152	3370793	2398897	2105542	5555731	1826896	1836650	1870966	3063337	1924526	1287593	1613274	2006931	3034360	1797333	1641303	2166341	1667251	2413406	1950392	1237768	6955968	6718345	4185810	6231695	3463871	3289555	7537262	1792104	3368997	1210940	1239231	1365173	1197500	1720695	233743	16233350	7733593	6805078	1507362	5227367	2243723	2971057	20175183	16528274	18136020	56224	69314	100464	112695	125440	99406	229330	256690	294318	202703	265905	187407
Methacholine cation	16650789	6237418	19940340	16949724	122119472	209807424	4202076	43602680	33562520	17817312	23953600	11518640	5439620	6787896	21286838	22613034	56772096	36487092	40683260	27153588	26843950	19928554	15169563	14939789	31239206	15508380	84489992	41541504	47394348	36820128	23781350	43681464	49171500	17249108	61775088	32727302	7270192	51431740	5800490	33517198	16041671	20975748	32407818	13676312	5851156	27593364	18013450	59258868	17008696	23128804	31355524	122190368	37562100	39079724	15597988	22837938	38247488	16308810	18097070	4219948	23733190	5842281	5717776	5455672	5152364	5882108	6537192	6844	12583	43744	26759	7925	5232
Methionine	96769		432701	485597	399794	120521		312340	447831	279646	343105	174016	108361	5541402	62229	88612	341950	211527	494650		21050	499772	71554		91876	364903	555207	181370	383997	444734	427379	478188	266130	280258	190707	362989	81037	76099	89140	94052	301864	174276	207000	47704	34091	440219	143759	177568	216299	115033	11959	362634	47815	146399	101034	901340	1006049				203498	5241297	5165852	4898569	4498382	5142772	5086562			15180	6014		4532
Methioninesulfoxide A	363288	372261	1003346	1874493	763609	191742	151489	550585	510458	384123	375474	334256	275369	592505	366036	208931	512900	298114	577438	170061	175354	441733	224158	249679	233543	361491	330372	337134	656102	583826	463004	445843	227831	262908	219210	301337	678341	1037714	697004	374501	380486	184699	598127	281094	126442	786364	168444	217124	174521	267899	199288	780183	233544	469725	707429	2832750	1559502	99497	179039	258355	355485	513463	535222	530274	520910	577262	673222	7447	4909				
Methohexital	58619	55644	260427	40171	157515	145480	59604	107657	146398	96241	131227	61945	75610	106841	169759	106089	170014	81384	185007	109182	112159	87833	100160	106771	128651	78086	207281	114832	152210	115812	103358	106138	106720	84659	112954	133592	61213	17977	99518	44772	151270	101333	109284	20545	65563	83026	116605	78533	51450	143636	46973	129584	68288	32406	80649	69642	235284	10779	22230	73888	95394	99093	153446	93637	103171	148729	144658	6977	7914	6688		22432	24173
Moclobemide	884750	144180	10627	12056	19333	39841	159603	6120	15740	7138	10504	5533	220435		9813	143993	272634		31475		92079	5253	5174	10668	58220	87712		118976	7237		216164	80308		836186			1578882	391894	339873	455918	62941	10380	17456	58102	49583	6654	210293	123559	97235	80473	10183	109465	20929	6400	232168	607086	420435	13960	176622	155027	49790												3983
Muramic acid	7503	392523	144702		68031	60097	81166	63751	27428	16449	39686	172273	49730				46375		23920		29484	44359	157098	24022	110547	9464	100400	571629	53683	17861		21526	23604		125949	32226	197948	245624	14943		591017		5888	304295		8147	20059	38711	93049	19773	208388	18571	201023	37640	160670		1151575		17623		21733					4461							
N-(2-Furoyl)glycine	1115741	1626738	156113	209845	391877	303948	406167	695031	124001	335119	140257	391343	775692		520122	284806	450452	74390	345418	362532	168194	752010	135508	613743	248550	231614	131237	262648	1362481	132484	178383	989943	128419	2278254	130171	61550	1093906	569089	1061174	553605	198284	108911	154287	74189	157519	203715	226878	3608252	69532	345253	163472	791415	97323	314730	281912	1156112	275887	264385	579670	344652	714210	4423		5238	4238	4938							
N,N-Dimethylarginine	127605584	143980432	162140960	165097760	153992800	143272240	117918984	150927712	154428320	118374592	145337008	113275840	114168264	3539218	123457744	74405128	147675456	136647600	124041168	122492624	151693872	148593712	159551520	133155096	113745656	108357856	131242000	109096112	167972496	111951256	119537576	141717408	163266448	91042768	117039240	112961896	218243152	130874440	130430944	125252088	130519216	83966720	100668088	90279008	96551448	102713528	119974144	114036392	124243968	116801528	108231168	158853488	111821904	135970656	117751600	138521168	158077040	57915568	146922320	103081416	136632096	3216336	3621792	3409927	3471572	3385650	3651465	6717	318477	427429	395972	442933	229928
N-.alpha.-(tert-Butoxycarbonyl)-L-histidine	5508041	4174791	6728350	5041822	9477818	7791872	2680184	7323624	7377738	5388777	6532522	4731660	2868703	3101500	3665164	3379104	7412310	4392548	4205868	3606260	5927150	6375338	4932913	4850767	2450155	5576662	4210280	3163952	10160639	8369936	7141309	9318375	4795411	4596626	5692420	3874208	7253396	5391306	5895020	5021854	7038332	4653618	5162138	3402164	2358398	5544688	2080093	2489712	2394564	2634516	3358469	10269183	3419982	4477392	2577838	3628572	10037460	1916118	1554423	2168560	2721604	2514479	2838973	2679032	2761723	3087582	2879844	125491	849141	559542	538595	1379743	549528
N2,N2-Dimethylguanosine	14666410	18499926	16194629	7119546	6233048	3461602	14771563	17899635	13017053	14081525	13942035	12141166	20069274	198713	7972245	11905922	15766324	17023341	13466122	13392273	15372733	16278333	17707163	15630623	15702521	14225954	12830897	15687754	16275658	9444516	12190591	14852641	14719913	10863710	14089862	9353553	21809578	25403186	16470318	13349055	13436991	13343158	12068632	12897392	9599846	11670264	17053649	11905090	15025999	15493625	12799984	15699690	14234302	15475606	9821451	11221953	14108303	10496946	14390802	15480084	14498864	219229	206962	197419	183468	188662	219480						
N2-Methylguanosine	2066815	2696275	2093847	3136602	278646		886332	3357101	1508101	1731158	1887164	1716151	1794504	17116	383848	659639	2150402	1789782	1547932	534300	1688301	2111643	1963338	2345705	1709855	1158549	881518	1117953	1775145	1222324	789029	1824608	1521510	1314518	1975623	1736374	3708752	3275466	2073610	1474245	1292266	1829436	1219233	1621835	1463790	1800753	1788894	2220711	1693086	1535774	1313726	3013346	1675652	2416968	1438844	1217103	816796	890037	1375918	1232103	1555307	5386	5127	7012	12195	9209	9336						
N8-Acetylspermidine	31027920	36346084	41877048	29106436	19867866	20243962	22547744	24806148	22769748	22150190	21923280	23606518	22451122	1085649	19776454	13293557	25735076	24846076	20754120	23758224	22418474	23775572	28018374	23851644	19173348	22244646	19993730	23407538	29533434	18018310	16820918	21387952	17380664	15722656	18714174	16657556	52504896	35848124	29015722	24832574	22154138	8936167	11753944	13021138	18128006	17531140	24593828	29451466	36641688	20915718	17889272	28997124	23395636	22545260	11420594	16825004	34651212	8088958	15220126	21043264	20981388	891503	1021648	404220	387600	1103045	1054187	23251	36181	94250	65349	51645	83533
N-Acetylaspartylglutamic acid	237852	346171	359612	457703	214740	255746	189087	227212	336032	356538	304304	379140	78248		229422	139685	261728	83558	189217	221664	262612	249762	235041	265444	93071	268719	104315	79666	163033	92783	104788	128391	122964	105160	132181	124974	348446	246342	273958	198433	396753	184837	242382	190904	232426	245259	282442	294212	267193	320511	179092	293190	226871	274397	134609	159905	319970	95902	156465	166164	215704												
N-Acetylcytidine	2366902	3940871	3040770	1716391	2738644	49925	9822	2705941	1624658	1965381	2310954	2255516	2910677	81489	80591	1971105	2466587	2422716	2252196	31271	33635	2501172	225786	2429066	1605685	1729621	2948276	3866467	68660	1635290	1506039	2420338	2299444	1481954	2310083	2786422	3645091	9845765	2356184	2168032	3114020	1986363	1789775	4538490	1617380	1864381	2241925	2455386	2459787	1912178	47408	2559154	2162743	2192314	3662036	2967137	3111395	2120256	2759309	2382295	3156147	89589	77092	77687	63136	81556	74766		5188				
N-Acetyl-DL-leucine	308373	487888	417334	418760	1798766	4950973	1010450	2028020	1490452	3413428	407024	444127	10293306	84104	318078	267595	2916259	3035006	513494	896332	438173	619318	512734	541111	990747	396160	633627	642518	405332	340567	315220	826932	2366754	7836413	9671971	6173994	615792	1410631	369465	249186	2599824	993381	2059133	1716077	255819	418899	245435	350888	10194250	7943099	248882	1001604	390673	1905578	251620	243293	1532234	714028	210886	196824	231282	79485	79100	83771	77848	80610	74345	76598	74544	70922	75090	64635	70352
N-Acetylglucosamine	511791	455509	313837	182653	862382	542566	309001	719512	271836	269063	364138	395938	524075	8562	590104	271151	578101	498743	321659	369345	442949	426005	456030	556216	523490	277777	411012	482991	523481	350266	284835	430115	452449	658564	752226	722100	561120	242669	732818	454392	424697	477514	443942	255050	259324	218421	512953	308766	362132	599953	32660	977664	315322	483272	667295	529101	619390	192261	437079	361742	399605	6728	4848	13019		19234		7988					
N-Acetylhistidine	18114570	18432026	16539513	19279516	19259548	18295352	12314349	22300468	13554917	16364842	19241764	13156077	18001676	76600	7757079	3872209	17023196	6962510	9359800	12218730	11509638	15139668	12832198	15352906	9794203	11008998	9985503	11057891	16160348	11845809	10272799	11352708	4176416	4690880	8291665	8046848	38433932	16139793	18308032	9730967	13396073	6485068	10705735	11335645	6315002	14521491	17880502	15069346	16567201	18736728	10172407	16139335	10035001	15294224	15027103	15695381	31083770	4273891	10016196	8732929	11491093	136826	113691	140853	85307	84831	108757			7242			
N-Acetyl-leucine (double check)	491812	361125	564143	1381707	1900664	1168428	266574	1704980	721800	636428	1142659	1045877	503378	88822	691292	177174	537620	347925	785226	366110	890120	890419	278066	589889	425727	336540	1416296	438230	1031302	666153	573560	1736815	232068	190377	267538	453355	2088292	1269465	1228560	815390	928210	465659	985942	646328	116859	1238578	1009696	703915	391431	1224668	349025	776093	228679	695181	408946	1286683	1503333	373364	462432	342998	835001	49328	50614	155228	161112	146019	93473	27885	41241	32439	34980	27555	28976
N-Acetylmethionine	6100	24237	8309	16705	17846	123808	26635	15211	9179	8435	4816	8147		19325	11393	11326	7253	7677	14156	6774	10539	12860	18273	5150	9775	18986	32165	7352	37203	10484	17248	14907	9890	13011	6198	15429	41681	45477	106153	27000	17105	10776		14144	5859	15416	6591	6442	12827	6285	16057	17057	6087	9129	76406	70776	12509		11365	13565	16111	35099	19246	20594	15358	24633	14627	10442	11369	10167	10846	7494	19921
N-Acetylneuraminic acid	896708	1607195	850550	1197860	1017374	781169	997197	1159613	805200	872530	976894	877582	2045458	980494	1290613	650100	933662	1203280	1170674	1384287	1382231	1996029	1320098	1413853	1271922	811990	1370721	1316259	1004832	774179	643904	716100	916744	664352	1021360	843214	1515448	1058100	938107	1273801	1170933	719620	1071859	803963	604036	1460273	977502	1437100	702743	986013	792362	1306319	819295	1113657	2098004	1892694	1321854	515279	1146127	1052422	1192735	798260	999926	927474	956119	1117561	1042955						
N-Acetylphenylalanine	111167	26166	32128	132268	86927	98102	114763	69896	21799	43229	32785	72703	83393	4671	29013	20729	74997	47461	57010	70923	72291	87683	161097	87933	74868	29773	192010	73092	157015	90525	63365	141809	24523	141048	24730	5592	572010	249309	248225	145040	52018	38419	35657	29303	67969	77465	45783	100833	23821	71955	37731	101522	143443	68722	61367	387925	85030	237298	285326	189309	336606	5110	4840	4771	4656		4813						
N-Acetyltryptophan	88895		201954	183545	197518	25882	97940	132994	160892	66113	45663	10994	103809	21205	72423	87893	200093	218110	127435	183689	111657	84870	69613	103199	148459	56993	578253	131683	218216	44884	103462	250376	21316	15172	14887	9150	736027	184751	316842	266423	100824	121207	82430	121766	27098	69607	140397	140558	90158	113707	76403	179417	49157	285385	40003	482968	220567	106882	84141	101835	193550	16437	22147	18972	14693	16247	14959						4666
N-Benzyloxycarbonylglycine	305984	320268	337566		125052			146007	78110	89264	120041	122579	81676		459144	169721	93398	91795	27099	58555	181483	83772	35845	92171	33983	78370	163656	149348	93193	32715	39639	228842	73869	487492	57241	112289	1675256	106458	76398	122169		12431	24500	12026	30477	134224	79114	20859	136143	238132	8684	23392	108073	39851	372253	863982	19025		40275	23379	26341	7405											
N-Carboxyethyl-.gamma.-aminobutyric acid	3689514	4732750	1849121	773008	610435	886578	1876088	38003492	2906414	872674	889672	2248539	4004443	293786	1154906	1780226	2912445	1741926	1038462	1516471	3105712	6226331	1453272	3191412	1365557	1458531	2034647	3779257	3047235	346918	7943000	10591044	1182138	3460931	1257742	353076	5282234	2743012	3743891	1801841	1241679	585930	613269	650256	1132515	740021	984375	741299	961253	929463	878524	2202545	906800	639398	3613308	3029507	1969048	416060	2477738	2508236	651196	153911	39383	38310	265014	162135	43464	274774	38620	148943	4308	8677	318643
N-Cinnamoylglycine								92619		6924	8712	25454	18516	439458				7721									24294		5212			155223		440292	14101	6041	109235	181677	19611	7997	10379	9746	6825	18273		28485	84349	120046		117657					9803	50284		8912	40464	19096	152035	72733											
N-cyano-N'-(1,1-dimethylpropyl)-N''-3-pyridinyl-guanidine	8506625	8527574	8121841	9560253	10417572	10680755	1599635	8869298	7609565	8100776	9171115	8834032	10565585	762386	7646344	4939192	9317121	8651368	7816726	8687660	8694562	8447612	8201252	9245319	8593235	8523069	8958389	9470224	8060344	8378240	8717417	9091946	9032369	9331768	8158250	9002749	12619554	10123733	9090521	7504326	9529932	6996404	9181068	10690800	1451778	9363602	1940439	1591806	1602685	1457311	1670928	8875553	1654579	1892041	1454779	1755737	9196790	1195144	1623684	1454852	1719216	733114	777660	746511	664814	817903	700755	552896	509673	945079	780826	349527	285118
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE	214970640	229693376	474804224	426576992	317252320	309666784	215491472	218608832	347606976	263162720	371805312	242448592	203717392	12810326	178451264	189976816	391238816	297777568	329774496	174832128	293844960	285492640	552015104	280502080	220717072	454850528	357099040	251044800	327218368	308124032	282329216	343586048	266525376	186914448	206156016	264663536	274505504	233509104	278168256	214534544	218450112	140889232	524883872	155503040	175079360	217335440	273792992	207774512	836189312	298547328	257605360	258471328	242051376	311502400	117114640	174996960	351081984	105818976	174030832	239629456	265975840	8721873	11129746	10151963	10688349	11709525	12716907	24072	4319046	1797794	1055560	1937179	1901407
N-epsilon-Acetyllysine	14404443	13380257	9062738	17236004	8129712	8298584	6286239	6969146	8347532	6319105	7523364	6039154	10550750	591892	7017598	4911330	6065612	5228509	4690442	4045996	6301038	5407310	4850396	5665398	6292222	8397008	7437652	7190660	5876457	6533903	7082516	5844094	7946269	10180191	13748312	13255366	17790202	7883470	9261251	5802996	10228315	5085224	8990370	5161691	3297427	7145312	6155988	5857588	7558228	7098380	3049421	10445546	3354680	7658750	5935296	7665502	8781502	3446924	4665600	5869050	8129462	587075	608044	544270	602424	715169	557922	6945	6055	9217	12034	14199	20756
NG,NG-Dimethyl-L-arginine	1585497	1730360	1855655	373185	2074075	1623687	1484959	1900811	1511162	308666	1776667	1373747	1441579	43018	1381479	791112	1997282	1693185	1185722	1712241	2033809	246005	1769746	1866400	1394010	171013	1164784	1351850	1845522	1226935	1387892	1554042	1644003	1051827	1580719	1149126	2534348	1980480	1532765	1658059	1532099	1088002	962824	1393362	1144074	1116642	1449133	1494304	1295016	1454416	1639879	1869060	1442225	1563690	1476905	1293812	2183028	760146	1401706	1154622	1591239	22094	41745	44714	47783	66968	49066		10314	10442	10405	15346	6970
Nialamide	55501	34713	31334	935761	24102	23616	13618	47782	67128	48468	81478	16755	457942	11451	41176	40006	37410	48840	52335	17872	24723	20419	46443	23926	33265	125537	51586	14757	62851	55740	121710	61731	54976	15815	44605	95823	15161	18329	55662	65929	52613	119074	242289	64455	11125	110497	12182	44231	26552	15023	48557	70597	7956	132846		30842	18014	9907	22780	9337	24021	15076	12489	11869	15369	17921	11303	7432	7074		5374	7087	5476
Nicotine	1729584	1823092	1277960	1492797	23852410	34999752	1347443	52806832	1293060	1825125	1650826	1730936	1691503	1500763	1338620	1320534	5060987	1260255	1791973	1585762	1443243	1586335	1189232	1366721	1428677	1284574	1772284	1831640	1686493	1590547	1414350	1363835	1609188	1711147	1620155	2520803	2313111	1721374	1501417	1501215	1552628	2061360	2265382	1631857	1531370	1669770	48761460	12397720	54372264	85021008	1459010	36539856	1824590	2874200	1296652	1377258	5770244	1730067	1652373	1570812	1700190	2278780	2095585	2511448	2175800	2109681	1517733	1711773	1642445	1750716	1680948	1605308	1194090
N-Isobutyrylglycine	377128	298161	282949	533450	146909	118858	324639	94176	284604	425875	198902	419731	132952	4272	96843	54611	235952	165483	237424	171809	127555	138445	119957	154765	180191	124480	387941	190449	265181	214804	166308	430637	127159	239633	86431	69491	388599	337400	294633	386362	324823	128032	337118	115342	195745	419335	308030	205436	208639	252215	309148	139337	170397	478790	147388	142573	243734	248176	484090	487712	887701	4646	4550	8776	5251	7735	8955	4131		4624	3858	3901	8827
N-Isovalerylglycine	1493039	1064874	616212	4673829	484775	481551	2229030	647746	801696	1612753	482231	2055302	794213	8101	438095	170091	937776	485871	789918	441375	509895	471552	321437	861875	1315600	723682	3555018	718600	1233306	644095	447472	1814027	335948	681362	239715	305404	1873769	1225775	2562819	3891826	1451773	710469	1487962	428128	594476	3713574	901053	519208	601208	977233	1020931	406420	558747	1520536	327707	670022	1188877	989257	1885192	1644032	4622970	9151	9078	8839	9129	9818	11789	8938	9852	10323	13972	7091	17699
N-Methyl-.gamma.-oxo-3-pyridinebutanamide	22862	26652	48243	9801	5255982	11710465	51392	4162293	10236	6387	177748	23028	16349	73851	5572	18877	1542195	21443	21261	11557	23377	15913	30799		12337	20561		11092	13581	16710	19283	21865	17140	15276	25986	22520	75801	55626	88655	40624	14165	71434	29016	22521	18700	23185	5363378	5522352	4551058	3663297	14912	5904292	14530	35181	48727	61846	2754407	30578	38739	49230	19816	88622	78959	76730	69184	99131	77943	18640	10299	17061	37912	43565	19676
N-Methylalanine	5666436	5920642	11659880	21753790	7470098	9603356	4060924	10716767	9831494	6081688	11079867	7342985	4219166	1463061	5327034	4408462	6419922	5407752	15023078	10920910	15424108	25237240	19436698	16097537	7026192	7630335	9770145	5431151	12227360	7015688	6272050	9155960	1949399	1545039	1425305	2352672	9216138	5793526	6429901	3299183	5519567	4863524	4939332	3609172	3181668	7814919	4749616	4492016	8309822	6530754	4160006	10165336	2951834	4528708	7095334	4586252	13040807	1647173	2195069	2260390	2880477	1299394	1334114	1140654	1289482	1424842	1476790	301716	233930	259846	266608	263094	317970
N-Methylanthranilic acid	1195604	796821	1731644	2649680	2867863	2194680	4613716	214479	1546345	11500083	7436869	24242290	542552	286206	183887	920003	187129	348914	529725	738143	1786769	1017754	1322049	3907634	346077	5568872	2210698	740712	4809383	5170116	3894051	1877982	147074	753864	1671360	74925	871396	8388930	3239830	3412835	159085	312824	112264	266517	1859224	9124386	129003	476995	235621	247234	989690	7766614	205363	386157	17816246	13050190	714460	872710	591545	5080336	5360388	204275	201232	239820	210099	285152	243463	7912	16723	8450		14078	10070
N-Methylglutamic acid	4652340	1829858	1289603	3617059	627330	497475	1069165	708772	12036121	1194941	2594436	1139264	854623	126381	1554757	958700	887900	1211747	1389213	948377	728445	2173723	1956364	1756545	789416	1077945	2703601	956355	5134220	1920562	448749	1024104	528685	1376725	523420	712636	26524350	2894442	1544349	1034814	770060	275443	979927	5704904	398017	2802042	1671204	805999	682506	629392	1141650	849510	445291	14519882	2505724	13134367	1644147	7854468	16022745	478248	452284	155237	176408	133767	118231	135023	126492		4357				4237
N-Methylhistidine	16349661	16095297	20684918	22366534	27827250	23816036	17331550	15889309	25015694	23263884	28707604	22332280	20614266	3968114	19363712	11872732	28797422	21305020	28944282	23571128	24546270	22002068	24415050	24330744	23808370	17021248	33437898	26569176	30523744	26637330	32408788	25226546	21682958	22016304	20701872	24492378	22195126	23627398	25916892	16676197	22089588	16794206	18226424	18768072	27797988	21143994	28078408	24207260	14778246	31279188	20898408	24191002	21020084	30796924	14716295	22389212	25182590	12193396	17329074	21176282	27302432	4222126	4559840	3878102	3357850	3818324	3839003	168988	1368341	1381722	1090625	1557602	228728
N-Methylisoleucine	148441	231160	443262	1471969	174637	325040	326626	294326	503531	193116	145625	147030	412171	41999	134360	78098	242381	332500	348371	420384	263577	165419	154993	3663241	259747	191746	386410	2888927	289818	167649	235762	494254	298344	113665	476136	158967	458605	1488901	262503	363592	232527	133092	214420	137069	163336	107968	269211	493352	215638	269009	182625	270349	255333	296241	281322	248180	415563	132397	486454	219241	425450	22206	49385	27256	42606	33515	41099	8813	3720	4481	3900	4210	5709
N-Methyllysine	2547458	2827947	1620990	1336318	2131590	1832385	3556429	1979179	1640878	1976890	2198882	2380752	3255099	150027	1724667	916834	1966824	3050881	1295253	2435338	2499252	2175814	2607558	3238168	3423149	1303983	2830180	4334407	2735382	1877517	1887441	2067779	2401124	1928277	2432310	1594724	3549258	3752582	2471585	2887034	2065964	1359669	1013492	2367219	1987160	1587002	2242733	3632374	1284862	2548251	2158355	2251500	2585526	2309916	1316625	1262266	2023159	1443357	3709192	2875818	3504442	8446007	8587651	120790	104379	113517	107669		195117	227350	207163	132694	68226
N-Methylproline	4331691	9793204	7578050	20064014	3167988	10642733	3755634	5799922	23574500	3766991	3172682	2018289	5077801	20877072	4494962	2719996	2399370	2776701	1704708	2846681	10614053	39126048	23650394	4009964	1332605	3413758	2879612	6816916	25364042	20239536	2825988	6885417	1424679	1392882	1070263	955992	43539280	6189573	7019576	7654290	6919926	6245663	6742319	19314612	1342652	1285891	8361946	4206076	3718697	3849356	3906636	15645674	2360411	48866300	30268578	4388978	3013375	14302939	14059028	2959480	4824230	19511042	21213116	19247908	18352706	20252988	18577960	33751	11941	123796	113105	19169	15145
N-Methylserine	216334	293735	3786083	393199	4306696	277801	186296	3165309	8593350	169048	6424473	2420776	135736	10292141	2046553	1082814	2783176	2118476	3126851	455034	68206	1805416	1096891	89057	99161	1844915	3619994	1648178	5926772	5095334	4813677	7342709	2084078	2357797	1597343	2938403	398483	2390282	190390	1818822	2814599	1432905	2402460	1612651	804075	3563075	1228591	73609	1598572	1307918	1305078	74512	1650273	104616	1702330	2796832	5283750	411282	78776	137919	1227899	10114043	10274681	9674926	9314394	10723334	9892931	8898	21886	75024	74229	22810	6883
N-Methylthreonine	3864420	1070950	374899		2586528	298837	785496	2842372	734395	677860	855413	228972	1959706	5340	395944	461139	3508097	1296519	393880	410595	527263	1539840	1631601	1327464	450818	1583853	468454	968769	1229341	700378	1459410	1125555	253441	301974	315565	615842	6084635	121440	3625859	189808	198213	630148	1017845	58211	515812	1203728	1947884	2731094	1479872	685423	251540	4618725	126596	1177772	73038	37039	2025450	371310	430466	386233	476076	4672		5238	5596	4538	5398		6306			4802	6398
N-Methyltyrosine	169034	170537			78566	92684	840992	2017576	53019	100307	71529	434331	290057		151898	91820	90281	14934	78979	7051	25977	45450	17820	23873	25165	1026724	20260	29617	223294	38031	267752	117755	27515	750826	19536	7771	1621531	1522514	1022806	1704332	54850	16529	55422	7752	150947	292273	24494	37667	32210	33118	161133	1345795	84061	20762	1297871	1283640	172787	179232	241044	796492	328930												
N-Methylvaline	14360423	4902294	6018146	172112800	5518232	1966760	9301913	3123796	9345128	18495762	4493663	4892962	6568552	42071284	10035532	17425010	30696122	14073559	17855560	22406246	5752500	5109026	7110210	4289722	47697136	14859994	14257069	7691404	9975526	6879550	10568498	24671296	23522538	14674451	4251975	11416063	50832592	11238208	8163060	8011094	19251484	5306066	9910797	5643169	9717411	8941555	80835928	12723377	137980240	3281082	3652076	5450624	23025960	6541776	7792134	8939254	33218180	2056704	4630162	7168260	11716635	42549824	44908640	39629536	38612924	43246392	42597016	78829	94392	272524	228692	65193	79231
N-omega-Acetylhistamine	4324450	1900736	8445702	1563955	14091046	40129332	3900182	24982840	6029167	1385951	2868958	2226029	11485115	404892	5374411	10626236	4704994	4223191	3995046	9549018	3914303	25656102	10378843	5149309	2442304	1049649	2893091	2554060	4324279	6031964	2005737	5570314	2217236	4422675	8052570	1857772	4006049	2830620	2342808	2115129	14436664	4278390	13820475	10220720	2467219	1454067	6803630	5797738	11975991	7329746	4708729	18872802	3380068	6297094	785692	684147	9933552	5710068	1135058	1564228	1562657	342759	380229	341306	315217	344852	396669	181713	164485	167417	161881	180696	187376
Octadecanedioic acid			5761	69454	12081	16536	4668	7247	16385		5892	5665		827220	6397		19490			7790	5647	7614	10732	5438	5359	6424		8846	6255	7100	29583	6893	11478	8618	7655	48194			9737	7772		12504	49980		8469	9207	6154	7418	11035		5687	13412	11524		16303	91779			14780	19527		1032594	977059	717057	575029	807782	800043	13093		10387	20358	11535	
Octopine		137395		487761				6645				35419								5873			5478	7025		19490									5505	6022	9809						5813	6192										9564				22186															
Ornithine	2268504	1768634	1327241	1816611	2846648	740715	624469	1538034	1520291	1333253	1138393	1148964	1172441	18712420	2192060	820636	1700079	719770	934682	451436	956398	1560646	724737	1233347	1124043	1466647	2935622	2195504	1776199	1271664	1068475	1952486	1534066	802197	1117430	963297	1708545	1262497	962562	1250134	1693883	612971	1522596	1287970	454175	1308691	1651890	904243	1084928	885894	1294473	3698672	839839	745441	2072930	5212623	4777229	370820	1065174	661901	1065666	17237518	19731014	17169567	16860662	19187768	18765151	44932	27787	54606	47169	33856	32483
Oxazepam	37483	193272		29567	13767		171825	115995					174956				6171	36888		5931	7684		36094		46333	59031	49569	113544		21673		58217		20887	8073		110799	377063	58337	169778			6459		36326	78085		22036			8341	6032	27295	56665	16907	10978		11396	209837	16979	454656												
Oxybenzone	6677	543165			41145		1090396		19471	9469	1144354	16297	58122					25890		315418	12184				12620	52956		247315			3982				100517	4747	20102	8732		408360	447015	38918	704632	308513	37752	2802154	14845	81257	6196	481889	35196		395773	140770	17998	295442	60500	20621	303128	229501	878469										5661		
Pantothenic acid	10556431	17406555	9971965	59659069	53034440	84753849	36691316	44363843	15950519	15226596	11976591	11898270	32549278	2290842	11898635	10014574	17077043	32705346	5847169	27666670	9554581	9562511	7921854	14469680	105541678	14177462	15825742	31299903	17591530	16098778	9733541	17457365	16940127	18311011	13194604	11072431	26755021	9819644	26201251	59014020	12818920	17056470	18119996	18680600	4980099	22255743	4682357	9448636	4495874	7620604	9131956	20603720	7737382	25860867	36036660	30381166	13906463	19412876	37373728	47987061	49389566	2310911	2455860	2546918	2529053	2687295	2309411	33166	19972	36900	22120	16707	22249
Pemoline	6663	5149		9942		6258	8690			5133		7084					4984	7130		1799794				5745			6358							14351		91968		11046			32024										9512	5203	4572		4196																		
Phenethylamine	979438	374649	163836	120032	214662	202600	154320	210038	151231	126374	136804	129347	193112	147387	273417	222978	224146	142045	145701	242416	306747	152434	374007	163009	266825	135998	126732	218502	207623	161212	176988	165436	121203	131374	149011	141834	190022	159154	152772	171555	280134	158852	131465	167713	137086	126945	188565	135303	163857	181117	3276887	237102	168235	97827	206780	158475	572537	136435	160153	161061	138068	119880	123873	115324	122183	141060	117789	110293	111143	115427	146650	136489	123874
Phenylacetaldehyde B	26695	63801	18294	1197197	57553	41344	268339	27334	22470	554677	60166	73684	42489	18438	74817	29070	105553	492982	337556	174311	61786	126978	44365	81300	48224	720392	137954	60952	221329	100960	265708	518851	206352	190376	70957	1099443	79771	126077	147844	232561	64232	65575	111825	53464	173466	188813	38699	140481	24168	45875	106464	37978	237569	3130332	28247	22221	178103	196942	62357	37168	158310	49933	52001	52248	68634	48774	18372	51865	59088	72392	78424	75359	28357
Phenylacetylglutamine	598644992	434203328	707624192	626844864	810625024	750149056	601319424	458472480	330631584	460178976	217086464	662001600	264199312	4837513	120642256	173531744	655039808	356230848	145684848	745027776	328732544	249723952	274532384	333690496	670437440	442654976	492358816	367221344	374515968	330796864	336290784	378732736	166876656	308847296	209327952	142122560	947369920	829868416	671780608	425079104	172159104	218090736	130507168	318351296	310937984	481033184	309025024	300990752	530911232	346121536	373740640	1091480832	250840528	515986112	756407104	831883136	439664096	265000480	515875456	437903680	614510784	4149057	4439102	3834584	3894030	4108601	5255818	6156		67068	20490	5338	
Phenylacetylglycine	228252	168677	59300	223320	800526	1304056	121093	911820	344541	127246	72729	231113	180396		1050325	65804	204806	153509	26774	177428	32900	37375	12374	100112	151762	29176	228771	100708	780221	94534	984527	200448	30070	341643	85720	109887	214480	173408	636142	1444662	135862	60138	437606	43717	41744	85760	97644	72681	45870	270181	124071	688679	72525	194682	54432	323665	223003	132535	262549	151350	1119808	8968		11469						5349	7191	12241	4670
Phenylalanine	3125034	2290996	3174236	2643292	3378062	2477089	1667739	2442054	2788175	2165257	1938101	2456986	1497942	15375437	3646657	2350976	3597658	1689451	2496658	1298272	2086147	3361684	2612320	2816260	1277977	2062003	2163711	2045523	11829378	8445372	7101648	8315613	2875422	2662804	2989263	2615221	3901913	2258010	3386971	2912652	3283478	2098336	2855721	1493804	1141538	1776496	1394078	1176488	1491027	2081518	1016835	4077874	1394403	2315527	2103896	4310291	5241749	894343	922226	1229845	1286583	14376402	14777294	12608715	12977682	14064638	15053211	26634	24039	124537	107545	34021	13737
Phenylethanolamine A	104753	170613	189281	52354	137932	74130	191814	108958	97845	55175	71745	61703	295036	76260	68570	110922	385475	188002	82940	72739	62369	180612	200626	162853	63682	228953	59016	53115	91481	62345	91557	242667	185039	1739786	57075	44239	979211	593575	545280	328179	114721	91936	146797	143130	169016	173396	469671	324320	288457	235403	119707	229622	189414	56799	889884	1231068	453848	113269	382639	506436	45093	63997	56486	66006	52800	56659	70970	61316	68700	59261	60149	58915	71380
Phlorobenzophenone	73828						20384		144556		37425							36559		117646		25557	5265			101561	160288	282215			8802			55683			11885							705353	13021					124251	70093		32525			8662	479912				85542												
Phloroglucinol	2763042	5953463	1227636	202203	250352	480575	453718	174168	195782	259655	91035	175788	1664245	24318	3433912	1606779	1878607	208060	2063520	419862	629254	407602	385551	604366	800553	586114	166717	160315	696674	27607	872803	272140	364907	2557253	251036	107391	690190	392836	2220314	953815	484883	195252	170603	103951	182922	99668	146822	318279	126985	189009	175770	1863822	83535	374626	1105251	1592574	524256	44903	358840	393831	1081396	21556	25164	16885	20086	8101	18894						
Pipecolic acid	171454	433733	143429	254724	43191	94893	185877	93382	47972	241432	136849	166396	220960	362293	25128	82059	145397	107340	21162	64845	185276	64078	77783	271945	135313	66580	70387	219373	176162	76275	48046	105455	31001	65605	40911	55539	271292	142073	105928	51289	107497	27478	168306	49972	37510	70890	177835	41776	301451	43575	73466	20014	45881	72929	395481	129262	346018	94242	92821	147669	62452	246687	259177	270662	320650	427368	305550	13934	11257	23259	13323		
Piperine	613382						7443	8576		52590				883684														19546								17963					6862																					906082	833493	722905	689073	901257	889575						
Pirimiphos-ethyl	41089	113441	913516	109370	1008974	2373023	22925	281671	8642400	21259	397324	24787	97666	38298	65101	11928	6349160	145319	6603140	51622	83242	28701	177183	35593	310985	72391	3106058	32540	152753	357419	205301	185261	227260	434682	293292	289257	36125	130495	1173146	19084	62299	8737	761672	23357	56852	28524	1983198	41101	459907	672790	19354	252704	306828	7803	15295	49315	70382	10063	18504	45888	191930	16691	17386	34153	19256	25316	24133	19489	19805	16804	41893	17559	25563
Proline	489847	550872	514389	444146	690160	812381	492379	845438	580746	514072	573258	540308	518199	33657828	575679	395974	800185	362827	554290	318428	430717	742309	448160	531037	242147	534693	550865	476608	538505	421186	367848	488894	250363	277004	116767	118510	627958	423063	522880	317372	519495	294846	553445	438314	269998	400985	461604	349318	540174	419240	393846	828062	317762	279109	603215	713893	2241732	173539	460737	242205	245137	33484596	33745244	29689474	31268914	35529796	34845304	34963	44165	345755	324007	56262	34280
Proline-hydroxyproline	47535072	57837184	113479760	112233224	139472192	104117008	53795768	50100608	131955744	58384992	73749488	64783484	50028268	2310690	60381752	69434184	99282648	48032536	97275624	36634172	55747744	86457736	68277264	76006536	53749356	71741352	135592608	71242016	130504960	118632864	112517368	182179248	52403976	34488520	54262540	33895028	72746008	61520800	80355896	37780392	61875736	44752268	89683032	46423380	29449212	50580084	74826232	38070968	64102228	95821304	43115396	84131712	47975500	49448568	32930652	68763760	131115968	29047454	28526068	49472392	48981608	2082697	2107162	1968464	1714798	2214918	2176078		46533	30326	34493	74061	17275
Propionylcarnitine	2637421	769833	21915228	6649756	39212056	47551384	332796	8077729	22653516	6382486	11042586	4068990	433952	11660748	5530900	6303256	28367660	18281290	26629410	7879247	13703213	11864470	5972054	4007281	18030714	4138448	52012840	20909422	14556050	22390404	11881681	32201522	27111988	4778804	23487354	11400022	923263	25387358	936217	17351848	4310367	8346253	11032285	3903050	1115017	8433673	6988890	23446874	3798020	8904348	13120592	45411800	12915012	30722124	3824889	16224703	13065011	8633032	3803700	508688	8033845	10364549	10089571	9128021	9216835	9628369	11467891	18528	21993	63995	56278	22966	15499
Putrescine	1493326	375532	339144	167415	470291	4306360	1824656	236979	276848	253356	362095	277384	263299	222076	1228528	321731	423465	189203	622579	2109708	1665344	281599	758336	343502	648665	228051	410758	1583331	1385659	284025	608147	342066	226967	202635	240830	224524	281067	259010	338357	248740	293655	221316	210866	864338	240436	295363	536025	272099	194420	834215	683072	397169	290411	288664	284087	363056	1068464	260619	243187	228537	290428	175047	181219	239760	269917	217356	232576	302360	305017	327527	305738	333300	271039
Pyridoxamine	291932	1181694	45679	163993	97872	185917	99579	104313	20931	29922	48446	54910	104298	6614	43697	38104	53423	71249	51733	66572	127234	101486	135385	97570	87475	44502	50350	94801	98689	42597	77649	83623	46431	57793	27628	36253	141406	55190	66464	73599	48497	64896	45770	43110	24306	25273	98458	85662	83505	114615	5719	77182	29338	48166	18516	18395	66439	15650	33782	34306	31630	5490	6692		6726	4182				5314	6727		
Pyridoxine	335432	7782644	39013	41378	129315	240531	110624	138670	107740	54971	35465	70651	287150	14010	259878	65517	185293	71516	69548	49671	81168	67879	74796	139191	68660	127565	27778	53159	135634	57157	149420	79822	36770	261739	42519	18631	515205	113050	582962	170727	60145	31962	98519	23159	39364	305811	241948	475159	115248	328446	50084	848055	18875	29392	173935	239460	164379	25517	59929	85106	40899	14278	17723	12852	12140	12974	11863	4232	5170	4220	3885	4811	3866
PyroGlu-Pro	745096	1039887	638812	1305427	826985	502376	1193289	614817	807926	740706	618026	746123	531419	30183	203411	511391	1020814	560813	571827	380443	611124	483499	514582	864998	568308	784090	692149	715195	218465	229011	400516	289221	734493	460111	786603	364273	1737379	187578	812073	841926	825350	642376	775284	237449	302194	699821	399519	357415	465434	547980	108616	1077478	484171	867353	368975	571824	846296	324390	842277	819526	656105	29753	22253		26146	26417	40854						
Pyroglutamic acid	286568	259325	591376	610512	590629	2232366	348574	563281	729485	604129	784017	492024	363429	8987544	428494	223766	538404	445570	398403	451252	340744	214536	352220	307722	294534	478695	224759	325764	767968	639419	769736	859424	580532	436617	466050	491191	812642	582797	555459	409345	586275	396203	418152	523403	260022	621193	348368	428970	485642	412347	500745	915574	366878	472446	147983	800362	773784	156366	243995	287916	291811	7748700	7707736	6845477	6689096	7768690	8340832			22965	27010		
Quinolone	113610	63741	78599	238024	48678	78522	62988	51364	286858	289243	51692	104724	135250		276467	22708	39246	175890		47893	95291	8549	49905	163281	67851	140386	213622	83525	125420	71858	19821	108182	6485	30304	10647	12144	205977	1186952	1070546	168116	81818		36504	18892	36665	752637	52414	29259	24176	24968	65431	64044	180134	105119	295949	206422		39720	101114	108357	351326					5721		6533					
Ranitidine	8716				12481	2004910																	11563	5943						190734		8704	2273626		9736		12369						26626				56945	19418		59993					174591616	5028284			20332							5074							
Riboflavin	34666	335852	154990	1147690	225326	435212	576305	1199654	155490	134395	95974	151614	352787		139029	131734	49146	238061	5774	172047	161353	236859	64481	51354	2621937	64242	200155	81910	30016				4216	47857	30844		539826	106913	185334	507490	205204	340171	26982	259532	4885	51994		584000	225952	118065	20672	475167	53755	554508	806942	172519	46497	50727	451593	334009	704943					4798	3875						
S-Adenosyl-homocysteine	896432	964048	2788879	1397022	950032	51544	749640	1506912	887196	1009491	1130788	814269	1231249	301569	1642898	708828	1058213	1711399	1012976	873547	1587415	792150	1030264	1418083	1595588	1395383	998045	922703	1291037	1119132	1310246	1407439	1157016	945047	1132794	1052281	1259590	715517	1106239	1106528	1028223	708878	359186	540149	935535	1225367	1503567	1735693	1406845	1534513	9255	1411054	1049422	1319503	343243	783666	724899	572999	887291	855348	991663	244013	254848	205705	243507	284364	254078						
S-Adenosyl-methionine	1649213	2122186	3587363	862203	1972727	979637	781845	2673988	1977703	1275174	1163870	1245942	911008		1280206	409202	2723778	1136161	1448925	991422	1597737	1906257	1615376	1773155	801580	1223333	1813600	1262923	2120325	985872	1001256	2299065	1290517	638699	940508	910898	3280934	1471752	1325544	1285583	1068917	367903	709285	281141	481565	1030967	957670	752688	681402	995677	496025	3279618	686468	1396220	1691773	1255718	2991743	150936	554184	656662	1004048												
Scopoletin	756652	9124374	22476		705512	335114	137431	81461	125517	42440	24462	54985	2203204		882721	67809	930571	72105	1351522	19379	85046	195555	108473	74907	696234	116120	51537	69949	496066	11495	35473	472431	117637	3840156			314231	71848	889442	310180	73330	94120	126598	48595	77579	26935	278276	831431	54608	41864	109514	1151700	21356	55656	310204	399038	1052655	18300	48436	162654	64423		12967										
Serine	3253531	3203237	3417912	5213881	3072452	113050	136366	2585032	6957928	3625408	6800313	3865583	2081062	3293799	1732719	1438158	3527982	3274846	4670329	942896	2143949	2985487	2216201	2582748	2972956	3059024	3404576	2986773	5376529	4759568	4022035	6685226	2690594	2509655	2880345	3301003	6894902	4703168	4322518	4328386	4166458	2648489	2893472	2580508	1342932	4274822	1545186	1478450	1821820	1625337	403048	4036984	2048351	2106029	2784489	4239052	6530168	1100086	1798744	1547374	2205627	3101562	3165886	3001446	2706087	3209871	3157532	82822	101695	109125	90603	73646	72161
Sucrose	208815	293451	32267	42732	122482	17278	265903	70769		53608	338656	88160	174142		37225	13903	131601	34747	111231	348938	90375	47709	139234	47748	18978	63210			350975	654853	159556	189462	93575	26017	554424	198706	607508	26646	138048	71201	118116	184808	131839	56824	36148	29902	161138	15967	27977	163782		41199	22694	77953	315623	67412	146118	120999	252873	79920	91086	24552	33836	17635	19979		15200						
Synephrine	8655	17006	11995		286018	16866	25818	12271	12764	6864	4801	230252	31978		15412	6044	31894	289996	13546	5874	5157	19785	8311	12960	6993	10756	8521			13606	11560	7063	724746	32009	35876		189613	36136	31175	293533	12379	7402	14243	26005		15557	16659	11796	10976	9094	12028	15326	5918	73745	58921	88533	1764474	71605	65387	27774	5117	7129		7203	5103	3702	9888	5451	5817	6946	9619	7077	6832
Taurine	734710	195897	4241214	36216996	1496568	912906	12161	359963	4563730	2490260	1883715	997653	2112777	218984	299607	463988	1388944	460074	3635406	901050	717363	1076396	421852	987459	8878569	1369173	877281	1210377	2007723	706212	66625	150756	1050234	1894722	1523733	594655	2295803	3200380	4865376	363151	1000240	1491701	1486691	40887	456501	4027978	342386	1723393	180200	950115	153052	2207004	486799	377784		1883678	1274961	387397	20880	29475	1153427	314681	218842	209383	231538	311592	245740						
Theophylline	6481456	37647152	8868208	109700472	25743472	26565292	29009520	32069032	22750506	16031318	5334905	11152249	36735792	1887951	11659043	7487942	32524082	59884740	14846022	29219172	14500679	22885024	19792726	12815381	72706480	29729556	37569404	58677180	23045136	16029450	38715524	95115136	35131792	7077130	2797979	20608610	49322244	145647616	71600408	45682084	23810446	10597058	27725972	25058712	5485903	10449031	26794924	9079133	6318018	29491722	15923367	13421149	14926499	22602664	17870790	49478448	44000560	11810436	25855676	45103792	20288308	3114622	3080896	2679318	2543226	2729993	1978176	24419	15478	37705	30282	10086	10490
Thiamine cation	4535126	10712089	10315976	1380680	2825965	4736509	18730236	12068149	2708794	3350098	6071576	5277299	1430432	6670	3385733	5995182	3792277	3075125	867255	3275382	3265114	5696721	4524309	6121142	15025476	6077498	6935801	4516662	1835974	842617	771461	1423894	2340251	1874636	2162882	685349	12100638	1646269	5358092	14324557	7027860	3132300	2029079	3173035	711070	1720174	457517	1871012	2251158	3817508	512834	10317932	2573236	13941515	21423418	2575361	1566564	1774704	10182305	6592847	9497114	19141	35717	29527	42374	12584	9265	50372	65387	40142	28707	5635	
threo-Dihydrobupropion	27940	20181	8894	18854	11471	8840	27350	28445	10826		11417		22898	4416	14675	11251	13511	24926	30493	53439	20474	8963	10598	14611	11805	38057			18236	19262	18307	8604	18694	9603	17136	13264	29711	39932	35895	14547	26102	9708	9287	6457	6913	9968	27255	43037	10910	8567	7239		10970	8657	56562168	21221	9452	8034	11223	29726	19853	8454	5717			8626	6987	6008	6472	8614	6761	5495	12087
Threonine	1009103	981031	3786083	3718185	4306696	322957	342465	3165309	8593350	3205380	6424473	2420776	858470	10292141	2046553	1082814	2783176	2118476	3126851	455034	1847489	1805416	1096891	1295232	1261813	1844915	3619994	1648178	5926772	5095334	4813677	7342709	2084078	2357797	1597343	2938403	3336742	2390282	1824874	1818822	2814599	1432905	2402460	1612651	804075	3563075	1228591	1213480	1598572	1307918	1305078	3256328	1650273	1699875	1702330	2796832	5283750	411282	667071	590823	1227899	10114043	10274681	9674926	9314394	10723334	9892931	8898	21886	75024	74229	22810	6883
TMAO	199506752	165427472	332383936	1059108800	537231872	326514	686832	308311232	266587120	287294688	153464672	333443904	195678592	16839914	197855488	291325280	403183520	512480256	179237312	220088480	252136800	353773312	399471488	347545536	498076512	423169568	468175584	500113728	60434632	597967296	366949440	445879200	396730144	301011040	218154112	646259840	260734640	361940064	186105856	356008800	181591520	165024752	244559824	243188032	690246144	314956160	223010560	672948096	621188608	205390208	94865360	431654624	271165152	455813760	296035456	331486272	475544320	131480120	200747664	306695648	308853888	14080451	14221203	13079264	13190560	14417185	16729778	18381	84068	284349	117716	40205	10624
Triethylene glycol monobutyl ether	343646	1111366	873302	934718	1876497	521452	146481	353389	330646	439149	276330	337857	360098	188595	1403054	355387	496326	1414440	293953	1102754	333303	474974	200700	1486663	5822468	250242	1531055	1094866	876095	404810	199366	317702	310827	367993	484810	429585	1230013	383550	365794	336370	700666	283667	628610	355345	224447	337401	363174	372403	274400	428845	1134064	129157	893263	2111824	202958	3034611	230107	306081	575199	183267	640704	316053	313080	373319	361934	369949	196536	294622	319210	325150	350427	360012	188548
Trigonelline	860994	8240853	3867787	1020346	6916		3729245	132039	131622	178967	493493	1345128	4839090	5814	33326	198333	6679930	13970		390524	711938	793818	534771	12603492	22762	1226293	42111	2623193	401868	10955	8477	1777788	375965	147174	493060		56931114	15270886	9562705	3665637	304084	402688	287832	272498	1072148	174310	730577	31731	56899	593626	287476	245851	3728542	735063	3448644	12292079	3509562	518449	5304960	13095478	10330	6463	6776	4890		5086		6730	7242	5741			9713
Trimethylamine N-oxide	100480776	68082480	265628208	3104330752	973741504			220603728	164478176	203880608	61599412	266560336	94805856	1160002	94329216	183764160	391942496	803341760	77544776	117488264	152207520	310337216	369327200	291642240	738956672	435257088	656365952	777044224	11848107	1762989696	323931904	548207232	395774048	218223088	113058464	2367533824	161230624	328141824	80835112	323346784	78528072	66263936	140390400	141022160	2321772032	241643232	121140088	2653395200	1667683840	104205480	25058972	453421568	164741536	608500800	201144144	266971632	609088192	46788668	104157320	208282640	225883168	1225694	1097332	1020360	984722	1096440	1191977						
Troxipide	111212	221198	141077	69475	170554	72226	31555	198843	77681	97475	169840	70360	202151	4953	54252	17374	59288	119990	113901	245519	64750	170287	118154	132953	82305	69155	39076	20154	83988	20903	48685	43373	54201	67472	85726	85886	453294	90333	160285	45358	61422	112762	113134	28422	40434	174553	566706	606218	425294	114057	29439	125913	69494	79314	36207	57128	52896	26765	42534	80984	46991	12916	5124	10336	6039		5188	13038	17870	13273	9413	18180	5141
Tryptophan	1971285	1236821	2556316	2012065	3446063	2443505	1296191	2208852	2237993	1847227	2041469	2099985	817230	8153565	2265853	1373067	2510913	1214670	2313889	1631895	2058535	2066944	2371757	1676553	1044860	1426683	2521920	1490226	4496144	3090141	3086997	4514152	1882054	2091966	2517610	1751541	2449760	2057919	2212483	2067854	2178778	1311763	2394219	1117229	781333	867666	1405047	1265084	1502037	1985736	818565	4117214	1046495	2202414	837879	1831643	3964724	632253	646764	699915	925852	7830101	8535529	7489520	6982127	7883041	8540914	5565	6925	25043	27088		5644
Tyrosine	3971130	2981332	109482648	13929041	395784	551376	4923522	7574412	23458534	1006174	17277242	1665096	860458	1218383	534293	3969275	7121458	2413055	228743	665520	1537066	7408181	8696130	764173	1169340	1388054	396853	91066128	6568167	1649490	1370867	2488230	1934949	13408309	442046	574220	31750956	18867756	3172395	2612790	1003356	452267	1231576	22756472	1315500	230742	4203074	653335	4371030	16695557	2506468	2314313	1545262	48008520	6060056	283192	1274681	20421050	29420514	646554	1543875	1164156	928339	1041230	1024041	907871	1260079	17968	25801	468460	393521		27094
Urocanic acid																																																																									
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	INCHIKEY	Species	MSI Level	ESI mode	count	m/z	RT (min)
1_15N2-L-Arginine iSTD		[M+H]+	1	ESI (+)	61	177.1129	9.38
1_CUDA iSTD		[M+H]+	1	ESI (+)	61	341.2798	1.12
1_D3-1-Methylnicotinamide iSTD		[M+H]+	1	ESI (+)	61	140.0895	6.06
1_D3-AC(2:0) iSTD		[M+H]+	1	ESI (+)	61	207.1418	7.06
1_D3-Creatine iSTD		[M+H]+	1	ESI (+)	61	135.0954	7.97
1_D3-Creatinine iSTD		[M+H]+	1	ESI (+)	61	117.0849	4.67
1_D3-DL-Alanine iSTD		[M+H]+	1	ESI (+)	61	93.0738	7.98
1_D3-DL-Aspartic acid iSTD		[M+H]+	1	ESI (+)	61	137.0635	9.12
1_D3-DL-Glutamic acid iSTD		[M+H]+	1	ESI (+)	61	151.0791	8.67
1_D3-Histamine, N-methyl- iSTD		[M+H]+	1	ESI (+)	61	129.1213	7.18
1_D3-L-Carnitine iSTD		[M+H]+	1	ESI (+)	61	165.1312	7.66
1_D5-L-Glutamine iSTD		[M+H]+	1	ESI (+)	61	152.1077	8.48
1_D9-Betaine iSTD		[M+H]+	1	ESI (+)	61	127.1426	7.07
1_D9-Butyrobetaine iSTD		[M+H]+	1	ESI (+)	61	155.1738	7.67
1_D9-Choline iSTD		[M+H]+	1	ESI (+)	61	113.1634	4.95
1_D9-Crotonobetaine iSTD		[M+H]+	1	ESI (+)	61	153.1582	7.7
1_D9-TMAO iSTD		[M+H]+	1	ESI (+)	61	85.1322	5.34
1_Val-Tyr-Val iSTD		[M+H]+	1	ESI (+)	61	380.2179	6.82
(2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid	ILGMGHZPXRDCCS-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	47	192.0731	1.75
(3-Carboxypropyl)trimethylammonium cation	JHPNVNIEXXLNTR-UHFFFAOYSA-O	[Cat]+	2	ESI (+)	61	146.1174	7.67
(R)-Butyrylcarnitine	QWYFHHGCZUCMBN-SECBINFHSA-N	[M+H]+	2	ESI (+)	61	232.1543	5.66
(S)-Cotinine N-oxide	CIPULDKLIIVIER-VIFPVBQESA-N	[M+H]+	2	ESI (+)	61	193.0972	3.47
.gamma.-Aminobutyric acid	BTCSSZJGUNDROE-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	86.06	2.12
1,3 Cyclohexanedione	HJSLFCCWAKVHIW-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	113.0597	1.27
1,3,7-Trimethyluric acid	BYXCFUMGEBZDDI-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	58	211.0839	1.71
1,4-Cyclohexanedicarboxylic acid	PXGZQGDTEZPERC-UHFFFAOYSA-N	[M+H]+	1	ESI (+)	61	173.0802	1.33
1-Acetylimidazole	VIHYIVKEECZGOU-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	111.0553	1.23
1-Aminocyclohexanecarboxylic acid	WOXWUZCRWJWTRT-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	144.1018	6.35
1-Methyladenosine	GFYLSDSUCHVORB-IOSLPCCCSA-N	[M+H]+	3	ESI (+)	61	282.1196	7.29
1-Methylnicotinamide	LDHMAVIPBRSVRG-UHFFFAOYSA-O	[M+H]+	3	ESI (+)	61	137.0709	6.06
1-Methyluric acid	QFDRTQONISXGJA-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	60	183.0512	5.86
2,2',2''-Nitrilotriethanol	GSEJCLTVZPLZKY-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	150.1124	6.41
2,8-Quinolinediol	ZXZKYYHTWHJHFT-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	57	162.0548	1.31
2-Acetylpyrazine	DBZAKQWXICEWNW-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	123.0552	7.47
2-Amino-2-methyl-1,3-propanediol	UXFQFBNBSPQBJW-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	106.0862	5.88
2-Aminoethylphosphonic acid	QQVDJLLNRSOCEL-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	8	126.0314	9.33
2-Aminophenol	CDAWCLOXVUBKRW-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	110.0616	0.98
2'-Deoxyguanosine	YKBGVTZYEHREMT-KVQBGUIXSA-N	[M+H]+	3	ESI (+)	60	268.1035	6.27
2-Hydroxy-4-methoxybenzaldehyde	WZUODJNEIXSNEU-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	153.048	3.46
2'-O-Methylguanosine	OVYNGSFVYRPRCG-KQYNXXCUSA-N	[M+H]+	3	ESI (+)	61	298.1146	5.61
2'-O-Methylinosine	HPHXOIULGYVAKW-IOSLPCCCSA-N	[M+H]+	3	ESI (+)	60	283.1151	3.9
2-Phosphonobutyric acid	PWSXRGRLZKVHLW-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	11	169.0276	7.85
2-Propenenitrile, 3-4-(1,1-dimethylethyl)phenyl]sulfonyl]-, (2E)-	VHKZGNPOHPFPER-ONNFQVAWSA-N	[M+H]+	2	ESI (+)	60	250.0935	2.2
2-Pyridone	UBQKCCHYAOITMY-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	96.0444	1.72
2-Pyridylacetic acid	BPSNETAIJADFTO-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	138.0549	1.99
2S-Amino-4E-pentadecene-1,3R-diol	KWQIYZIHZCLRSR-BVEOJVQKSA-N	[M+H]+	2	ESI (+)	58	258.2429	1.67
3-(1-Pyrazolyl)-alanine	PIGOPELHGLPKLL-YFKPBYRVSA-N	[M+H]+	3	ESI (+)	61	156.0767	7.47
3,4-Dimethoxybenzaldehyde	WJUFSDZVCOTFON-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	167.0627	0.97
3,5-Dihydroxyphenylglycine	IFXDBKRFNXPGNO-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	54	184.0579	8.27
3-Aminotyrosine	POGSZHUEECCEAP-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	197.0895	8.08
3-Cysteinylacetaminophen	LLHICPSCVFRWDT-QMMMGPOBSA-N_No record	[M+H]+_[M+Na]+	2	ESI (+)	20	271.0746_293.0565	7.5
3-Dehydrocarnitine	YNOWULSFLVIUDH-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	116.1069	3.12
3-Guanidinopropionic acid	KMXXSJLYVJEBHI-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	51	132.0754	7.67
3-Hydroxyacetaminophen	IPFBMHOMTSBTSU-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	126.0568	1.76
3-Hydroxyanthranilic acid	WJXSWCUQABXPFS-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	154.0497	1.24
3-Hydroxybutyrylcarnitine	UEFRDQSMQXDWTO-YGPZHTELSA-N	[M+H]+	2	ESI (+)	61	248.1492	7.48
3-Hydroxyproline	BJBUEDPLEOHJGE-BKLSDQPFSA-N	[M+H]+	3	ESI (+)	60	132.0654	7.8
3-Hydroxysebacic acid	OQYZCCKCJQWHIE-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	219.133	2.26
3-Indoleacetic acid	SEOVTRFCIGRIMH-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	176.0705	1.19
3-Methylcrotonylglycine	PFWQSHXPNKRLIV-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	158.0811	2.45
3-Methylcytidine	RDPUKVRQKWBSPK-ZOQUXTDFSA-N	[M+H]+	3	ESI (+)	60	258.1085	6.99
3-Methylhistidine	JDHILDINMRGULE-LURJTMIESA-N	[M+H]+	1	ESI (+)	61	170.0923	9.31
3-Methyl-L-histidine	JDHILDINMRGULE-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	170.0923	8.75
3-Methylthiopropylamine	KKYSBGWCYXYOHA-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	25	106.0685	4.88
3'-O-Methylcytidine	RZJCFLSPBDUNDH-ZOQUXTDFSA-N	[M+H]+	1	ESI (+)	60	258.1085	4.97
3'-O-Methylguanosine	UYARPHAXAJAZLU-KQYNXXCUSA-N	[M+H]+	3	ESI (+)	61	298.115	5.69
3'-O-Methylinosine	ABXDBVMGRKZFRC-VTFQDDHLSA-N	[M+H]+	3	ESI (+)	61	283.1037	4.1
3-Ureidopropionic acid	JSJWCHRYRHKBBW-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	133.0607	5.47
4,4-Dimethyl-L-glutamic acid	HDVPVAJBJJYYBO-BYPYZUCNSA-N	[M+H]+	2	ESI (+)	61	176.0917	6.6
4,5,7-Trihydroxyisoflavone	TZBJGXHYKVUXJN-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	9	271.0602	0.99
4,6-Diamino-5-formamidopyrimidine	MVYUVUOSXNYQLL-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	154.0722	5.01
4-Acetamidobutyric acid	UZTFMUBKZQVKLK-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	146.081	2.12
4-Amino-1-butanol	BLFRQYKZFKYQLO-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	90.0913	6.02
4-Aminobenzoic acid	ALYNCZNDIQEVRV-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	138.0548	7.32
4-Aminomethylcyclohexanecarboxylic acid	GYDJEQRTZSCIOI-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	48	158.1174	6.85
4-Guanidinobutyric acid	TUHVEAJXIMEOSA-UHFFFAOYSA-N	[M+H]+	1	ESI (+)	61	146.0923	7.56
4-Hydroxy-6-methyl-2-pyrone	NSYSSMYQPLSPOD-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	127.0389	1.33
4-Hydroxybenzoic acid	FJKROLUGYXJWQN-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	121.0284	3.23
4-Hydroxyhippuric acid	ZMHLUFWWWPBTIU-UHFFFAOYSA-N	[M+H]+_[M+Na]+	3	ESI (+)	60	196.0604_218.0423	5.66
4-Hydroxyquinoline	PMZDQRJGMBOQBF-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	146.0599	1.53
4-Imidazoleacetic acid	PRJKNHOMHKJCEJ-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	127.0501	7.8
4-Imidazoleacrylic acid	LOIYMIARKYCTBW-OWOJBTEDSA-N	[M+H]+	2	ESI (+)	61	121.0396	3.42
4-Methyl-1H-pyrazole	RIKMMFOAQPJVMX-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	83.0603	8.12
4-Methyl-5-thiazoleethanol?	BKAWJIRCKVUVED-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	53	144.0477	1.14
4-Pyridoxic acid	HXACOUQIXZGNBF-UHFFFAOYSA-N	[M+H]+_[M+Na]+	2	ESI (+)	47	184.0604_206.0423	2.23
4-Quinolinecarboxylic acid	VQMSRUREDGBWKT-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	60	174.0549	4.28
4-Thiouridine	ZLOIGESWDJYCTF-XVFCMESISA-N	[M+H]+	3	ESI (+)	6	261.0587	1.88
5,6-Dihydrouracil	OIVLITBTBDPEFK-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	115.0502	1.53
5-Acetylamino-6-amino-3-methyluracil	POQOTWQIYYNXAT-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	181.0719	5.35
5-Amino-1-methyl-2-piperidinone	ABXJTTPAABNOFP-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	112.0757	2.19
5-Aminoimidazole-4-carboxamide	DVNYTAVYBRSTGK-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	127.0613	4.02
5-Aminosalicylic acid	KBOPZPXVLCULAV-UHFFFAOYSA-N	[M+H]+_[M+NH4]+	2	ESI (+)	61	136.0392_153.0657	2.21
5-Fluro-2-pyrimidone	HPABFFGQPLJKBP-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	60	115.039	1.35
5-Hydroxy-3-indoleacetic acid	DUUGKQCEGZLZNO-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	192.0689	1.57
5-Hydroxymethyl-6-methyluracil	XBAVGYMDOXCWQU-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	157.0606	8.67
5-Hydroxytryptophan	LDCYZAJDBXYCGN-UHFFFAOYSA-N	[M+H]+	1	ESI (+)	61	221.0921	7.36
5-Methoxy-3-indoleacetic acid	COCNDHOPIHDTHK-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	40	206.0811	1.17
5-Methoxyuridine	ZXIATBNUWJBBGT-JXOAFFINSA-N	[M+H]+	3	ESI (+)	61	275.0907	4.54
5-Methyl-2-thiouridine	SNNBPMAXGYBMHM-JXOAFFINSA-N	[M+H]+	3	ESI (+)	41	275.0694	1.77
5'-Methylthioadenosine	WUUGFSXJNOTRMR-IOSLPCCCSA-N	[M+H]+	3	ESI (+)	61	298.0969	2.18
6-Aminocaproic acid	SLXKOJJOQWFEFD-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	132.1018	5.32
6-Hydroxyflavone	GPZYYYGYCRFPBU-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	51	239.0711	1.12
7,8-Dihydrobiopterin	FEMXZDUTFRTWPE-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	58	240.1069	7.04
7-Methylguanosine	OGHAROSJZRTIOK-KQYNXXCUSA-O	[M+H]+	3	ESI (+)	60	298.1145	7.35
7-Methylxanthine	PFWLFWPASULGAN-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	167.0563	3.26
8-Oxo-2-deoxyadenosine	NDWAUKFSFFRGLF-YRZWDFBDSA-N	[M+H]+	3	ESI (+)	54	268.1041	4.75
Abscisic acid	JLIDBLDQVAYHNE-LXGGSRJLSA-N	[M+H]+	3	ESI (+)	59	265.143	1.08
Acetaminophen glucuronide	IPROLSVTVHAQLE-BYNIDDHOSA-N	[M+H]+	3	ESI (+)	5	328.1026	7.67
Acetaminophen	RZVAJINKPMORJF-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	152.0733	1.27
Acetylcarnitine	RDHQFKQIGNGIED-MRVPVSSYSA-O	[M+H]+	3	ESI (+)	61	204.123	7.06
Actrarit	MROJXXOCABQVEF-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	194.0812	1.2
Adenine	GFFGJBXGBJISGV-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	136.0617	4.41
Agmatine	QYPPJABKJHAVHS-UHFFFAOYSA-N	[M+H]+	1	ESI (+)	26	131.129	8.75
Ala-Ala	DEFJQIDDEAULHB-QWWZWVQMSA-N	[M+H]+	3	ESI (+)	61	161.0921	8.23
Ala-Ile	ZSOICJZJSRWNHX-ACZMJKKPSA-N	[M+H]+	3	ESI (+)	61	203.1387	7.61
Albuterol	NDAUXUAQIAJITI-UHFFFAOYSA-N	[M+H]+	1	ESI (+)	7	240.1594	5.18
Allantoic acid	NUCLJNSWZCHRKL-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	60	177.0615	8.55
alpha-Galactosamine-1-phosphate	YMJBYRVFGYXULK-VFUOTHLCSA-N	[M+H]+	3	ESI (+)	61	260.0532	6.92
Anastrozole	YBBLVLTVTVSKRW-UHFFFAOYSA-N	[M+H]+	1	ESI (+)	44	294.1698	0.95
Androstane-3,17-diol	CBMYJHIOYJEBSB-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	293.2474	0.93
Anserine	MYYIAHXIVFADCU-QMMMGPOBSA-N	[M+H]+	1	ESI (+)	61	241.1295	9.45
Arginine	ODKSFYDXXFIFQN-BYPYZUCNSA-N	[M+H]+	1	ESI (+)	61	175.1189	9.38
Aripiprazole	CEUORZQYGODEFX-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	9	448.151	2.5
Asp-Arg	PSZNHSNIGMJYOZ-WDSKDSINSA-N	[M+H]+	2	ESI (+)	61	290.1459	9.77
Aspartic acid	CKLJMWTZIZZHCS-REOHCLBHSA-N	[M+H]+	3	ESI (+)	59	134.0447	9.13
Asp-Glu	CKAJHWFHHFSCDT-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	60	263.0875	9.46
Asp-phe	YZQCXOFQZKCETR-UWVGGRQHSA-N	[M+H]+	1	ESI (+)	60	281.1132	8.09
Atomexetine	VHGCDTVCOLNTBX-QGZVFWFLSA-N	[M+H]+	3	ESI (+)	59	256.1695	1.91
Benzoic acid, 2-(2Z)-3-(3,4-dimethoxyphenyl)-1-oxo-2-propen-1-yl]amino]-3-hydroxy-	HUBVPPBIEOCMIE-CLFYSBASSA-N	[M+H]+	2	ESI (+)	61	191.072	3.19
beta-Alanine	UCMIRNVEIXFBKS-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	90.055	7.97
Betaine	KWIUHFFTVRNATP-UHFFFAOYSA-N	[M+H]+_[M+Na]+	3	ESI (+)	61	118.0861_140.0681	7.07
Biotin	YBJHBAHKTGYVGT-ZKWXMUAHSA-N	[M+H]+	1	ESI (+)	59	245.0926	2.55
Caffeine	RYYVLZVUVIJVGH-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	195.0876	1.16
Carnitine	PHIQHXFUZVPYII-ZCFIWIBFSA-N	[M+H]+	3	ESI (+)	61	162.1123	7.66
Carnosine	CQOVPNPJLQNMDC-ZETCQYMHSA-N	[M+H]+	3	ESI (+)	61	227.1138	9.47
Cetraxate	FHRSHSOEWXUORL-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	306.1709	360.15
Choline	OEYIOHPDSNJKLS-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	104.1069	4.97
Cinanserin	RSUVYMGADVXGOU-BUHFOSPRSA-N	[M+H]+	3	ESI (+)	12	341.1659	2.1
Citrulline	RHGKLRLOHDJJDR-BYPYZUCNSA-N	[M+H]+	3	ESI (+)	61	176.1029	8.7
Cotinine	UIKROCXWUNQSPJ-VIFPVBQESA-N	[M+H]+	3	ESI (+)	61	177.1024	1.37
Creatine	CVSVTCORWBXHQV-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	132.0766	7.97
Creatinine	DDRJAANPRJIHGJ-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	114.066	4.68
Cyclo(Leu-Pro)	SZJNCZMRZAUNQT-IUCAKERBSA-N	[M+H]+	3	ESI (+)	61	211.1429	1.24
Cyclohexanamine	PAFZNILMFXTMIY-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	100.1121	4.8
Cyproheptadine	JJCFRYNCJDLXIK-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	288.1805	1.73
Cyromazine	LVQDKIWDGQRHTE-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	167.1039	3.56
Cystathionine	ILRYLPWNYFXEMH-WHFBIAKZSA-N	[M+H]+	3	ESI (+)	59	223.0748	9.8
Cystine	LEVWYRKDKASIDU-IMJSIDKUSA-N	[M+H]+	3	ESI (+)	61	241.031	9.85
Cytosine	OPTASPLRGRRNAP-UHFFFAOYSA-N	[M+H]+	1	ESI (+)	61	112.0505	5.66
Daidzein	ZQSIJRDFPHDXIC-UHFFFAOYSA-N	[M+H]+	1	ESI (+)	38	255.065	1.1
Decanoyl-L-carnitine	LZOSYCMHQXPBFU-OAHLLOKOSA-N	[M+H]+	2	ESI (+)	61	316.2481	3.64
delta-Hydroxylysine	YSMODUONRAFBET-UHNVWZDZSA-N	[M+H]+	3	ESI (+)	61	163.1076	9.7
Desmedipham	WZJZMXBKUWKXTQ-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	182.0812	2.87
Dextrorphan	JAQUASYNZVUNQP-PVAVHDDUSA-N	[M+H]+	3	ESI (+)	4	258.1854	3.22
D-Fructose	BJHIKXHVCXFQLS-UYFOZJQFSA-N	[M+H]+	4	ESI (+)	57	203.0524	5.77
Diflufenzopyr	IRJQWZWMQCVOLA-DNTJNYDQSA-N	[M+H]+	2	ESI (+)	49	206.0515	4.55
DL-2-Methylglutamic acid	QHSCIWIRXWFIGH-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	116.0706	2.51
Dopamine	VYFYYTLLBUKUHU-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	154.0893	6.19
Doxepin	ODQWQRRAPPTVAG-GZTJUZNOSA-N	[M+H]+	1	ESI (+)	53	280.1752	1.88
D-Turanose	RULSWEULPANCDV-PIXUTMIVSA-N	[M+NH4]+_[M+Na]+	4	ESI (+)	61	360.1500_365.1054	8.310_8.300
Ecgonine	PHMBVCPLDPDESM-FKSUSPILSA-N	[M+H]+	3	ESI (+)	60	186.1124	7.52
Ergothioneine	SSISHJJTAXXQAX-ZETCQYMHSA-N	[M+H]+	3	ESI (+)	60	230.0996	7.72
Ethanolamine	HZAXFHJVJLSVMW-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	62.0602	7.14
Ethyldiethanolamine	HXBOYELRKUDYQB-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	134.1174	4.83
Famotidine	XUFQPHANEAPEMJ-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	1	338.0522	5.49
Fluorene	NIHNNTQXNPWCJQ-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	167.0814	6.58
Gabapentin related compound A	JAWPQJDOQPSNIQ-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	154.1225	1.19
Galactosamine	MSWZFWKMSRAUBD-GASJEMHNSA-N	[M+H]+_[M+Na]+	3	ESI (+)	61	180.0865_202.0686	8.270_8.260
gamma-Glutamylleucine	MYFMARDICOWMQP-YUMQZZPRSA-N	[M+H]+	3	ESI (+)	61	261.1443	7.99
Glutamic acid	WHUUTDBJXJRKMK-VKHMYHEASA-N	[M+H]+	3	ESI (+)	61	148.0603	8.67
Glutamine	ZDXPYRJPNDTMRX-VKHMYHEASA-N	[M+H]+	3	ESI (+)	61	147.0763	8.47
Glycine	DHMQDGOQFOQNFH-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	76.0393	8.27
Glycitein	DXYUAIFZCFRPTH-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	23	285.0759	1.09
Glycyl-leucine	DKEXFJVMVGETOO-LURJTMIESA-N	[M+H]+	3	ESI (+)	53	189.1232	7.4
Glycyltyrosine	XBGGUPMXALFZOT-VIFPVBQESA-N	[M+H]+	3	ESI (+)	60	239.1072	8
Gly-Gly-Gly	XKUKSGPZAADMRA-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	190.081	9.13
Gly-Ile	KGVHCTWYMPWEGN-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	59	189.1234	7.67
Gly-val	STKYPAFSDFAEPH-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	55	175.1077	7.83
Guanidinoacetic acid	BPMFZUMJYQTVII-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	118.0611	8.1
Guanidinosuccinic acid	VVHOUVWJCQOYGG-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	176.0665	8.68
Guanine	UYTPUPDQBNUYGX-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	152.0566	6.37
Hexadecyltrimethylammonium cation	RLGQACBPNDBWTB-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	284.3311	1.49
Hexanoyl-L-carnitine	VVPRQWTYSNDTEA-LLVKDONJSA-N	[M+H]+	2	ESI (+)	61	260.1856	4.97
H-gamma-glutamyl-glutamine	JBFYFLXEJFQWMU-WDSKDSINSA-N	[M+H]+	3	ESI (+)	21	276.119	9.51
Hippuric acid	QIAFMBKCNZACKA-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	60	359.1237	2.98
His-Pro	LNCFUHAPNTYMJB-IUCAKERBSA-N	[M+H]+	2	ESI (+)	61	235.1189	5.72
Histidine	HNDVDQJCIGZPNO-YFKPBYRVSA-N	[M+H]+	3	ESI (+)	61	156.0767	9.27
Homoarginine	QUOGESRFPZDMMT-YFKPBYRVSA-N	[M+H]+	1	ESI (+)	61	189.1345	9.27
Homogentisic acid	IGMNYECMUMZDDF-UHFFFAOYSA-N	[M+H]+_[M+H-H2O]+		ESI (+)	61	169.0583_151.0389	4.21_4.99
Homoserine	UKAUYVFTDYCKQA-VKHMYHEASA-N	[M+H]+	3	ESI (+)	61	120.0655	8.25
Ibuprofen .beta.-D-glucuronide	ABOLXXZAJIAUGR-JPMMFUSZSA-N	[M+H]+	2	ESI (+)	22	400.1967	5.25
Ifenprodil	UYNVMODNBIQBMV-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	56	326.2072	2.52
Indole-3-acetamide	ZOAMBXDOGPRZLP-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	175.0865	1.19
Indole-3-carboxaldehyde	OLNJUISKUQQNIM-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	52	146.0598	1.05
Indolelactic acid	XGILAAMKEQUXLS-UHFFFAOYSA-N	[M+H]+	1	ESI (+)	51	206.0811	2.04
Inosine	UGQMRVRMYYASKQ-KQYNXXCUSA-N	[M+H]+_[M+Na]+	1	ESI (+)	61	269.0877_291.0699	6.130_6.140
Isoleucine	AGPKZVBTJJNPAG-WHFBIAKZSA-N	[M+H]+	3	ESI (+)	61	132.1018	7.09
Kynurenic acid	HCZHHEIFKROPDY-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	190.0498	6.11
Kynurenine	YGPSJZOEDVAXAB-QMMMGPOBSA-N	[M+H]+	3	ESI (+)	61	209.0968	6.82
Lactitol	VQHSOMBJVWLPSR-JVCRWLNRSA-N	[M+H]+	3	ESI (+)	29	345.1267	8.88
L-Alanyl-.beta.-alanine	LHMWTJPMNYKPGC-BYPYZUCNSA-N	[M+H]+	2	ESI (+)	61	161.0919	7.86
Latanoprost	GGXICVAJURFBLW-CEYXHVGTSA-N	[M+H]+	3	ESI (+)	13	433.2947	0.91
Leu-Asp	DVCSNHXRZUVYAM-BQBZGAKWSA-N	[M+H]+	2	ESI (+)	61	247.1288	8.32
Levetiracetam	HPHUVLMMVZITSG-LURJTMIESA-N	[M+H]+	2	ESI (+)	61	126.092	1.37
L-Histidine	HNDVDQJCIGZPNO-YFKPBYRVSA-N	[M+H]+	2	ESI (+)	61	156.0767	9.94
L-Homocitrulline	XIGSAGMEBXLVJJ-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	173.0921	8.26
Liquiritigenin	FURUXTVZLHCCNA-AWEZNQCLSA-N	[M+H]+	3	ESI (+)	24	257.0807	1.04
Lisdexamfetamine	VOBHXZCDAVEXEY-JSGCOSHPSA-N	[M+H]+	2	ESI (+)	61	129.1017	6.61
L-Lysine	KDXKERNSBIXSRK-YFKPBYRVSA-N	[M+H]+_[M+NH4]+	1	ESI (+)	61	130.0862_147.1127	9.46
Lofexidine	KSMAGQUYOIHWFS-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	15	259.0486	2.04
Maltose	GUBGYTABKSRVRQ-QUYVBRFLSA-N	[M+H]+_[M+Na]+	4	ESI (+)	61	343.1234_365.1054	8.740_8.730
Methacholine cation	NZWOPGCLSHLLPA-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	160.1331	6.55
Methionine	FFEARJCKVFRZRR-BYPYZUCNSA-N	[M+H]+	3	ESI (+)	54	150.0583	7.33
Methioninesulfoxide A	QEFRNWWLZKMPFJ-YGVKFDHGSA-N	[M+H]+	3	ESI (+)	61	166.0532	8.43
Methohexital	NZXKDOXHBHYTKP-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	263.139	6.9
Moclobemide	YHXISWVBGDMDLQ-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	53	269.1133	1.6
Muramic acid	MSFSPUZXLOGKHJ-PGYHGBPZSA-N	[M+H]+	1	ESI (+)	47	252.1076	8.27
N-(2-Furoyl)glycine	KSPQDMRTZZYQLM-UHFFFAOYSA-N	[M+H]+	1	ESI (+)	60	170.0447	3.81
N,N-Dimethylarginine	NWGZOALPWZDXNG-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	203.1502	8.84
N-.alpha.-(tert-Butoxycarbonyl)-L-histidine	AYMLQYFMYHISQO-QMMMGPOBSA-N	[M+H]+	2	ESI (+)	61	110.0712	9.46
N2,N2-Dimethylguanosine	RSPURTUNRHNVGF-IOSLPCCCSA-N	[M+H]+_[M+Na]+	1	ESI (+)	61	312.1302_334.1121	5.41
N2-Methylguanosine	SLEHROROQDYRAW-KQYNXXCUSA-N	[M+H]+	3	ESI (+)	60	298.1146	6.39
N8-Acetylspermidine	FONIWJIDLJEJTL-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	188.1756	8.76
N-Acetylaspartylglutamic acid	OPVPGKGADVGKTG-BQBZGAKWSA-N	[M+H]+	3	ESI (+)	60	305.0979	8.07
N-Acetylcytidine	NIDVTARKFBZMOT-PEBGCTIMSA-N	[M+H]+	3	ESI (+)	61	286.1034	4.85
N-Acetyl-DL-leucine	WXNXCEHXYPACJF-UHFFFAOYSA-N_No record	[M+H]+_[M+NH4]+	2	ESI (+)	61	128.1069_145.1335	6.18
N-Acetylglucosamine	OVRNDRQMDRJTHS-PVFLNQBWSA-N	[M+H]+	1	ESI (+)	61	222.0972	7.02
N-Acetylhistidine	KBOJOGQFRVVWBH-ZETCQYMHSA-N	[M+H]+	3	ESI (+)	61	198.0873	8.01
N-Acetyl-leucine (double check)	WXNXCEHXYPACJF-ZETCQYMHSA-N	[M+H]+	3	ESI (+)	61	174.1124	2.02
N-Acetylmethionine	XUYPXLNMDZIRQH-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	58	192.0667	3.1
N-Acetylneuraminic acid	SQVRNKJHWKZAKO-LUWBGTNYSA-N	[M+H]+	1	ESI (+)	61	310.1132	9.24
N-Acetylphenylalanine	CBQJSKKFNMDLON-JTQLQIEISA-N	[M+H]+	3	ESI (+)	61	208.0973	2.35
N-Acetyltryptophan	DZTHIGRZJZPRDV-GFCCVEGCSA-N	[M+H]+	3	ESI (+)	60	247.1077	2.64
N-Benzyloxycarbonylglycine	CJUMAFVKTCBCJK-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	55	210.0849	7.62
N-Carboxyethyl-.gamma.-aminobutyric acid	SRGQUICKDUQCKO-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	140.0712	2.45
N-Cinnamoylglycine	YAADMLWHGMUGQL-VOTSOKGWSA-N	[M+H]+	3	ESI (+)	31	206.0811	2.23
N-cyano-N'-(1,1-dimethylpropyl)-N''-3-pyridinyl-guanidine	HKZNADVVGXKQDL-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	232.1543	1.1
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE	MXNRLFUSFKVQSK-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	189.1596	9.14
N-epsilon-Acetyllysine	DTERQYGMUDWYAZ-ZETCQYMHSA-N	[M+H]+	3	ESI (+)	61	189.1232	7.96
NG,NG-Dimethyl-L-arginine	YDGMGEXADBMOMJ-LURJTMIESA-N	[M+H]+	2	ESI (+)	61	203.1503	9.1
Nialamide	NOIIUHRQUVNIDD-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	60	299.1481	1.17
Nicotine	SNICXCGAKADSCV-JTQLQIEISA-N	[M+H]+	3	ESI (+)	61	163.1284	4.99
N-Isobutyrylglycine	DCICDMMXFIELDF-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	146.081	3.28
N-Isovalerylglycine	ZRQXMKMBBMNNQC-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	160.0967	2.64
N-Methyl-.gamma.-oxo-3-pyridinebutanamide	WOOSCPWOYYLIHS-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	59	193.0964	1.66
N-Methylalanine	GDFAOVXKHJXLEI-UHFFFAOYSA-N	[M+H]+	1	ESI (+)	61	104.0706	7.67
N-Methylanthranilic acid	WVMBPWMAQDVZCM-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	152.0705	1.03
N-Methylglutamic acid	XLBVNMSMFQMKEY-UHFFFAOYSA-N	[M+H]+	1	ESI (+)	61	162.076	8.27
N-Methylhistidine	CYZKJBZEIFWZSR-LURJTMIESA-N	[M+H]+	1	ESI (+)	61	170.0923	9.11
N-Methylisoleucine	KSPIYJQBLVDRRI-UHFFFAOYSA-N	[M+H]+	1	ESI (+)	61	146.1174	6.3
N-Methyllysine	PQNASZJZHFPQLE-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	161.1283	9.11
N-Methylproline	CWLQUGTUXBXTLF-YFKPBYRVSA-N	[M+H]+	1	ESI (+)	61	130.0862	7.04
N-Methylserine	PSFABYLDRXJYID-VKHMYHEASA-N	[M+H]+	3	ESI (+)	61	120.0655	8.04
N-Methylthreonine	CCAIIPMIAFGKSI-DMTCNVIQSA-N	[M+H]+	3	ESI (+)	60	134.0811	7.5
N-Methyltyrosine	AXDLCFOOGCNDST-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	58	196.0967	7.07
N-Methylvaline	AKCRVYNORCOYQT-UHFFFAOYSA-N	[M+H]+	1	ESI (+)	61	132.1018	6.91
N-omega-Acetylhistamine	XJWPISBUKWZALE-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	154.0974	5.82
Octadecanedioic acid	BNJOQKFENDDGSC-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	44	315.2572	1.09
Octopine	IMXSCCDUAFEIOE-RITPCOANSA-N	[M+H]+	1	ESI (+)	15	247.1399	9.96
Ornithine	AHLPHDHHMVZTML-BYPYZUCNSA-N	[M+H]+_[M+NH4]+	1	ESI (+)	61	116.0706_133.0970	9.51
Oxazepam	ADIMAYPTOBDMTL-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	38	287.058	1.14
Oxybenzone	DXGLGDHPHMLXJC-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	41	229.0859	0.94
Pantothenic acid	GHOKWGTUZJEAQD-ZETCQYMHSA-N	[M+H]+_[M+Na]+	1	ESI (+)	61	220.1179_242.0997	3.31
Pemoline	NRNCYVBFPDDJNE-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	20	177.0674	1.03
Phenethylamine	BHHGXPLMPWCGHP-UHFFFAOYSA-N	[M+H]+_[M+NH4]+	1	ESI (+)	61	105.0699_122.0964	4.570_4.560
Phenylacetaldehyde B	DTUQWGWMVIHBKE-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	121.0681	5.32
Phenylacetylglutamine	JFLIEFSWGNOPJJ-JTQLQIEISA-N	[M+H]+	1	ESI (+)	61	265.1182	5.93
Phenylacetylglycine	UTYVDVLMYQPLQB-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	60	194.0851	2.59
Phenylalanine	COLNVLDHVKWLRT-QMMMGPOBSA-N	[M+H]+	3	ESI (+)	61	166.0862	6.79
Phenylethanolamine A	ULSIYEODSMZIPX-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	138.0941	5.23
Phlorobenzophenone	CPEXFJVZFNYXGU-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	22	231.0652	1.27
Phloroglucinol	QCDYQQDYXPDABM-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	127.0389	0.94
Pipecolic acid	HXEACLLIILLPRG-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	130.0862	7.67
Piperine	MXXWOMGUGJBKIW-YPCIICBESA-N	[M+H]+	1	ESI (+)	8	286.1438	0.99
Pirimiphos-ethyl	TZBPRYIIJAJUOY-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	182.1276	1.69
Proline	ONIBWKKTOPOVIA-BYPYZUCNSA-N	[M+H]+	3	ESI (+)	61	116.0706	7.67
Proline-hydroxyproline	ONPXCLZMBSJLSP-CSMHCCOUSA-N	[M+H]+	3	ESI (+)	61	229.1183	8.48
Propionylcarnitine	UFAHZIUFPNSHSL-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	218.1386	6.29
Putrescine	KIDHWZJUCRJVML-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	89.1073	9.11
Pyridoxamine	NHZMQXZHNVQTQA-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	169.0971	7.85
Pyridoxine	LXNHXLLTXMVWPM-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	170.081	3.49
PyroGlu-Pro	PFEJJYZYEFRQEA-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	227.1003	8.46
Pyroglutamic acid	ODHCTXKNWHHXJC-VKHMYHEASA-N	[M+H]+	1	ESI (+)	61	130.0498	8.66
Quinolone	LISFMEBWQUVKPJ-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	57	146.0599	1.35
Ranitidine	VMXUWOKSQNHOCA-UKTHLTGXSA-N	[M+H]+	1	ESI (+)	17	315.1484	4.96
Riboflavin	AUNGANRZJHBGPY-SCRDCRAPSA-N	[M+H]+	3	ESI (+)	55	377.1454	5.99
S-Adenosyl-homocysteine	ZJUKTBDSGOFHSH-WFMPWKQPSA-N	[M+H]+	3	ESI (+)	61	385.1287	8.66
S-Adenosyl-methionine	MEFKEPWMEQBLKI-AIRLBKTGSA-N	[M+H]+	3	ESI (+)	60	399.1444	9.65
Scopoletin	RODXRVNMMDRFIK-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	57	193.0495	1.04
Serine	MTCFGRXMJLQNBG-REOHCLBHSA-N	[M+H]+	1	ESI (+)	61	106.0499	8.54
Sucrose	CZMRCDWAGMRECN-UGDNZRGBSA-N	[M+H]+	4	ESI (+)	56	365.1055	8.06
Synephrine	YRCWQPVGYLYSOX-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	55	168.1099	5.5
Taurine	XOAAWQZATWQOTB-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	60	126.0219	7.68
Theophylline	ZFXYFBGIUFBOJW-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	181.0719	1.52
Thiamine cation	JZRWCGZRTZMZEH-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	265.1119	6.68
threo-Dihydrobupropion	NDPTTXIBLSWNSF-JOYOIKCWSA-N	[M+H]+	2	ESI (+)	56	242.1304	2.79
Threonine	AYFVYJQAPQTCCC-GBXIJSLDSA-N	[M+H]+	3	ESI (+)	61	120.0655	8.13
TMAO	UYPYRKYUKCHHIB-UHFFFAOYSA-N	[M+H]+	1	ESI (+)	61	76.0757	5.38
Triethylene glycol monobutyl ether	COBPKKZHLDDMTB-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	61	151.0964	1.95
Trigonelline	WWNNZCOKKKDOPX-UHFFFAOYSA-N_No record	[M+H]+_[M+Na]+	2	ESI (+)	58	275.1025_297.0845	7.32
Trimethylamine N-oxide	UYPYRKYUKCHHIB-UHFFFAOYSA-N	[M+H]+	2	ESI (+)	59	151.144	5.38
Troxipide	YSIITVVESCNIPR-UHFFFAOYSA-N	[M+H]+	3	ESI (+)	61	295.165	4.55
Tryptophan	QIVBCDIJIAJPQS-VIFPVBQESA-N	[M+H]+_[M+NH4]+	1	ESI (+)	61	188.0705_205.0971	6.77
Tyrosine	OUYCCCASQSFEME-QMMMGPOBSA-N	[M+H]+	3	ESI (+)	61	182.0798	7.58
Urocanic acid	LOIYMIARKYCTBW-OWOJBTEDSA-N	[M+H]+	3	ESI (+)	61	139.0501	3.42
METABOLITES_END
#END