#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