#METABOLOMICS WORKBENCH araskind_20200318_123441 DATATRACK_ID:1944 STUDY_ID:ST001383 ANALYSIS_ID:AN002306 PROJECT_ID:PR000947
VERSION             	1
CREATED_ON             	May 19, 2020, 11:06 am
#PROJECT
PR:PROJECT_TITLE                 	Health impacts of endocrine disrupting chemicals
PR:PROJECT_TYPE                  	Observational study
PR:PROJECT_SUMMARY               	Investigating exposures and health impacts of endocrine disrupting chemicals
PR:PROJECT_SUMMARY               	among inner-city children.
PR:INSTITUTE                     	University of Michigan
PR:DEPARTMENT                    	Nutritional Sciences
PR:LABORATORY                    	Meeker Lab
PR:LAST_NAME                     	Meeker
PR:FIRST_NAME                    	John
PR:ADDRESS                       	Ann Arbor, MI
PR:EMAIL                         	meekerj@umich.edu
PR:PHONE                         	734-764-7184
#STUDY
ST:STUDY_TITLE                   	Investigating exposures and health impacts of endocrine disrupting chemicals
ST:STUDY_TITLE                   	among inner-city children.
ST:STUDY_TYPE                    	Observational study
ST:STUDY_SUMMARY                 	Our CHEAR project will conduct untargeted metabolomics analyses among children
ST:STUDY_SUMMARY                 	with and without asthma to gain insight into potential mechanisms related to
ST:STUDY_SUMMARY                 	asthma development. Metabolomics analysis will be conducted in a subset of
ST:STUDY_SUMMARY                 	participants from DISCOVER, a panel study enriched with low-income African
ST:STUDY_SUMMARY                 	American children in Baltimore, MD enrolled from 2009 to 2013. We will conduct
ST:STUDY_SUMMARY                 	untargeted metabolomics in serum collected from 15 children with non-atopic
ST:STUDY_SUMMARY                 	asthma and 22 non-atopic children without asthma. For each child, we will
ST:STUDY_SUMMARY                 	conduct analyses in two serum samples collected 3-9 months apart (total = 74
ST:STUDY_SUMMARY                 	samples). We will use these pilot data to explore differences in metabolomic
ST:STUDY_SUMMARY                 	profiles among non-atopic children with asthma compared to non-asthmatic
ST:STUDY_SUMMARY                 	controls, and leverage repeated sample measures to assess differences in
ST:STUDY_SUMMARY                 	metabolomic profiles among asthmatic children by symptom frequency or severity.
ST:STUDY_SUMMARY                 	Finally, these data will be used to explore differences in metabolomic profiles
ST:STUDY_SUMMARY                 	by exposure status after urinary organophosphate flame retardant biomarkers have
ST:STUDY_SUMMARY                 	been quantified by CHEAR. Together, these analyses will provide pilot data for
ST:STUDY_SUMMARY                 	future work in our Center to assess potential mechanisms related to asthma
ST:STUDY_SUMMARY                 	development and severity as well as effects of organophoshate flame retardant
ST:STUDY_SUMMARY                 	exposures.
ST:INSTITUTE                     	University of Michigan
ST:DEPARTMENT                    	Biomedical Research Core Facilities
ST:LABORATORY                    	Metabolomics core
ST:LAST_NAME                     	Kachman
ST:FIRST_NAME                    	Maureen
ST:ADDRESS                       	Ann Arbor, MI
ST:EMAIL                         	mkachman@med.umich.edu
ST:PHONE                         	734-232-0842
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	SU0036817	C-1NXX5-S-00	Gender:Male | Condition:asthmatic	Age (years)=9.4; Family ID=1001; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041078-P;20190723-EX00961-A003-IN0029-S00041078-N
SUBJECT_SAMPLE_FACTORS           	SU0036818	C-1NXY3-S-00	Gender:Male | Condition:asthmatic	Age (years)=9.4; Family ID=1001; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041079-P;20190723-EX00961-A003-IN0029-S00041079-N
SUBJECT_SAMPLE_FACTORS           	SU0036819	C-1NY02-S-00	Gender:Male | Condition:control	Age (years)=9.3; Family ID=1005; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041080-P;20190723-EX00961-A003-IN0029-S00041080-N
SUBJECT_SAMPLE_FACTORS           	SU0036820	C-1NY10-S-00	Gender:Male | Condition:control	Age (years)=9.3; Family ID=1005; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041081-P;20190723-EX00961-A003-IN0029-S00041081-N
SUBJECT_SAMPLE_FACTORS           	SU0036821	C-1NY28-S-00	Gender:Male | Condition:asthmatic	Age (years)=8.7; Family ID=1007; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041082-P;20190723-EX00961-A003-IN0029-S00041082-N
SUBJECT_SAMPLE_FACTORS           	SU0036822	C-1NY36-S-00	Gender:Male | Condition:asthmatic	Age (years)=8.7; Family ID=1007; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041083-P;20190723-EX00961-A003-IN0029-S00041083-N
SUBJECT_SAMPLE_FACTORS           	SU0036823	C-1NY44-S-00	Gender:Female | Condition:asthmatic	Age (years)=9.3; Family ID=1009; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041084-P;20190723-EX00961-A003-IN0029-S00041084-N
SUBJECT_SAMPLE_FACTORS           	SU0036824	C-1NY51-S-00	Gender:Female | Condition:asthmatic	Age (years)=9.3; Family ID=1009; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041085-P;20190723-EX00961-A003-IN0029-S00041085-N
SUBJECT_SAMPLE_FACTORS           	SU0036825	C-1NY69-S-00	Gender:Male | Condition:asthmatic	Age (years)=11.3; Family ID=1011; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041086-P;20190723-EX00961-A003-IN0029-S00041086-N
SUBJECT_SAMPLE_FACTORS           	SU0036826	C-1NY77-S-00	Gender:Male | Condition:asthmatic	Age (years)=11.3; Family ID=1011; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041087-P;20190723-EX00961-A003-IN0029-S00041087-N
SUBJECT_SAMPLE_FACTORS           	SU0036827	C-1NY85-S-00	Gender:Female | Condition:asthmatic	Age (years)=8.8; Family ID=1012; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041088-P;20190723-EX00961-A003-IN0029-S00041088-N
SUBJECT_SAMPLE_FACTORS           	SU0036828	C-1NY93-S-00	Gender:Female | Condition:asthmatic	Age (years)=8.8; Family ID=1012; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041089-P;20190723-EX00961-A003-IN0029-S00041089-N
SUBJECT_SAMPLE_FACTORS           	SU0036829	C-1NYA5-S-00	Gender:Male | Condition:asthmatic	Age (years)=6.1; Family ID=1014; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041090-P;20190723-EX00961-A003-IN0029-S00041090-N
SUBJECT_SAMPLE_FACTORS           	SU0036830	C-1NYB3-S-00	Gender:Male | Condition:asthmatic	Age (years)=6.1; Family ID=1014; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041091-P;20190723-EX00961-A003-IN0029-S00041091-N
SUBJECT_SAMPLE_FACTORS           	SU0036831	C-1NYC1-S-00	Gender:Male | Condition:asthmatic	Age (years)=12.3; Family ID=1015; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041092-P;20190723-EX00961-A003-IN0029-S00041092-N
SUBJECT_SAMPLE_FACTORS           	SU0036832	C-1NYD8-S-00	Gender:Male | Condition:asthmatic	Age (years)=12.3; Family ID=1015; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041093-P;20190723-EX00961-A003-IN0029-S00041093-N
SUBJECT_SAMPLE_FACTORS           	SU0036833	C-1NYE6-S-00	Gender:Female | Condition:control	Age (years)=12.8; Family ID=1016; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041094-P;20190723-EX00961-A003-IN0029-S00041094-N
SUBJECT_SAMPLE_FACTORS           	SU0036834	C-1NYF4-S-00	Gender:Female | Condition:control	Age (years)=12.8; Family ID=1016; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041095-P;20190723-EX00961-A003-IN0029-S00041095-N
SUBJECT_SAMPLE_FACTORS           	SU0036835	C-1NYG2-S-00	Gender:Male | Condition:control	Age (years)=8.8; Family ID=1019; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041096-P;20190723-EX00961-A003-IN0029-S00041096-N
SUBJECT_SAMPLE_FACTORS           	SU0036836	C-1NYH0-S-00	Gender:Male | Condition:control	Age (years)=8.8; Family ID=1019; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041097-P;20190723-EX00961-A003-IN0029-S00041097-N
SUBJECT_SAMPLE_FACTORS           	SU0036837	C-1NYJ5-S-00	Gender:Female | Condition:asthmatic	Age (years)=6.7; Family ID=1020; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041098-P;20190723-EX00961-A003-IN0029-S00041098-N
SUBJECT_SAMPLE_FACTORS           	SU0036838	C-1NYK3-S-00	Gender:Female | Condition:asthmatic	Age (years)=6.7; Family ID=1020; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041099-P;20190723-EX00961-A003-IN0029-S00041099-N
SUBJECT_SAMPLE_FACTORS           	SU0036839	C-1NYL1-S-00	Gender:Male | Condition:control	Age (years)=9.9; Family ID=1024; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041100-P;20190723-EX00961-A003-IN0029-S00041100-N
SUBJECT_SAMPLE_FACTORS           	SU0036840	C-1NYM9-S-00	Gender:Male | Condition:control	Age (years)=9.9; Family ID=1024; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041101-P;20190723-EX00961-A003-IN0029-S00041101-N
SUBJECT_SAMPLE_FACTORS           	SU0036841	C-1NYN6-S-00	Gender:Female | Condition:asthmatic	Age (years)=8.5; Family ID=1026; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041102-P;20190723-EX00961-A003-IN0029-S00041102-N
SUBJECT_SAMPLE_FACTORS           	SU0036842	C-1NYP2-S-00	Gender:Female | Condition:asthmatic	Age (years)=8.5; Family ID=1026; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041103-P;20190723-EX00961-A003-IN0029-S00041103-N
SUBJECT_SAMPLE_FACTORS           	SU0036843	C-1NYQ0-S-00	Gender:Female | Condition:asthmatic	Age (years)=9.4; Family ID=1027; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041104-P;20190723-EX00961-A003-IN0029-S00041104-N
SUBJECT_SAMPLE_FACTORS           	SU0036844	C-1NYR8-S-00	Gender:Female | Condition:asthmatic	Age (years)=9.4; Family ID=1027; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041105-P;20190723-EX00961-A003-IN0029-S00041105-N
SUBJECT_SAMPLE_FACTORS           	SU0036845	C-1NYS5-S-00	Gender:Female | Condition:control	Age (years)=12.3; Family ID=1028; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041106-P;20190723-EX00961-A003-IN0029-S00041106-N
SUBJECT_SAMPLE_FACTORS           	SU0036846	C-1NYT3-S-00	Gender:Female | Condition:control	Age (years)=12.3; Family ID=1028; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041107-P;20190723-EX00961-A003-IN0029-S00041107-N
SUBJECT_SAMPLE_FACTORS           	SU0036847	C-1NYU1-S-00	Gender:Female | Condition:asthmatic	Age (years)=10.4; Family ID=1030; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041108-P;20190723-EX00961-A003-IN0029-S00041108-N
SUBJECT_SAMPLE_FACTORS           	SU0036848	C-1NYV9-S-00	Gender:Female | Condition:asthmatic	Age (years)=10.4; Family ID=1030; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041109-P;20190723-EX00961-A003-IN0029-S00041109-N
SUBJECT_SAMPLE_FACTORS           	SU0036849	C-1NYW7-S-00	Gender:Female | Condition:asthmatic	Age (years)=10.1; Family ID=1038; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041110-P;20190723-EX00961-A003-IN0029-S00041110-N
SUBJECT_SAMPLE_FACTORS           	SU0036850	C-1NYX4-S-00	Gender:Female | Condition:asthmatic	Age (years)=10.1; Family ID=1038; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041111-P;20190723-EX00961-A003-IN0029-S00041111-N
SUBJECT_SAMPLE_FACTORS           	SU0036851	C-1NZ27-S-00	Gender:Male | Condition:control	Age (years)=12.8; Family ID=1049; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041114-P;20190723-EX00961-A003-IN0029-S00041114-N
SUBJECT_SAMPLE_FACTORS           	SU0036852	C-1NZ35-S-00	Gender:Male | Condition:control	Age (years)=12.8; Family ID=1049; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041115-P;20190723-EX00961-A003-IN0029-S00041115-N
SUBJECT_SAMPLE_FACTORS           	SU0036853	C-1NZ43-S-00	Gender:Female | Condition:control	Age (years)=12.9; Family ID=1051; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041116-P;20190723-EX00961-A003-IN0029-S00041116-N
SUBJECT_SAMPLE_FACTORS           	SU0036854	C-1NZ50-S-00	Gender:Female | Condition:control	Age (years)=12.9; Family ID=1051; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041117-P;20190723-EX00961-A003-IN0029-S00041117-N
SUBJECT_SAMPLE_FACTORS           	SU0036855	C-1NZ68-S-00	Gender:Female | Condition:asthmatic	Age (years)=7.4; Family ID=1059; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041118-P;20190723-EX00961-A003-IN0029-S00041118-N
SUBJECT_SAMPLE_FACTORS           	SU0036856	C-1NZ76-S-00	Gender:Female | Condition:asthmatic	Age (years)=7.4; Family ID=1059; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041119-P;20190723-EX00961-A003-IN0029-S00041119-N
SUBJECT_SAMPLE_FACTORS           	SU0036857	C-1NZ84-S-00	Gender:Male | Condition:control	Age (years)=10.8; Family ID=1085; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041120-P;20190723-EX00961-A003-IN0029-S00041120-N
SUBJECT_SAMPLE_FACTORS           	SU0036858	C-1NZ92-S-00	Gender:Male | Condition:control	Age (years)=10.8; Family ID=1085; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041121-P;20190723-EX00961-A003-IN0029-S00041121-N
SUBJECT_SAMPLE_FACTORS           	SU0036859	C-1NZA4-S-00	Gender:Male | Condition:control	Age (years)=11.0; Family ID=1086; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041122-P;20190723-EX00961-A003-IN0029-S00041122-N
SUBJECT_SAMPLE_FACTORS           	SU0036860	C-1NZB2-S-00	Gender:Male | Condition:control	Age (years)=11.0; Family ID=1086; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041123-P;20190723-EX00961-A003-IN0029-S00041123-N
SUBJECT_SAMPLE_FACTORS           	SU0036861	C-1NZC0-S-00	Gender:Female | Condition:control	Age (years)=7.8; Family ID=1123; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041124-P;20190723-EX00961-A003-IN0029-S00041124-N
SUBJECT_SAMPLE_FACTORS           	SU0036862	C-1NZD7-S-00	Gender:Female | Condition:control	Age (years)=7.8; Family ID=1123; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041125-P;20190723-EX00961-A003-IN0029-S00041125-N
SUBJECT_SAMPLE_FACTORS           	SU0036863	C-1NZE5-S-00	Gender:Male | Condition:control	Age (years)=7.3; Family ID=1143; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041126-P;20190723-EX00961-A003-IN0029-S00041126-N
SUBJECT_SAMPLE_FACTORS           	SU0036864	C-1NZF3-S-00	Gender:Male | Condition:control	Age (years)=7.3; Family ID=1143; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041127-P;20190723-EX00961-A003-IN0029-S00041127-N
SUBJECT_SAMPLE_FACTORS           	SU0036865	C-1NZG1-S-00	Gender:Female | Condition:control	Age (years)=9.7; Family ID=1158; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041128-P;20190723-EX00961-A003-IN0029-S00041128-N
SUBJECT_SAMPLE_FACTORS           	SU0036866	C-1NZH9-S-00	Gender:Female | Condition:control	Age (years)=9.7; Family ID=1158; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041129-P;20190723-EX00961-A003-IN0029-S00041129-N
SUBJECT_SAMPLE_FACTORS           	SU0036867	C-1NZJ4-S-00	Gender:Female | Condition:control	Age (years)=7.8; Family ID=1161; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041130-P;20190723-EX00961-A003-IN0029-S00041130-N
SUBJECT_SAMPLE_FACTORS           	SU0036868	C-1NZK2-S-00	Gender:Female | Condition:control	Age (years)=7.8; Family ID=1161; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041131-P;20190723-EX00961-A003-IN0029-S00041131-N
SUBJECT_SAMPLE_FACTORS           	SU0036869	C-1NZL0-S-00	Gender:Female | Condition:control	Age (years)=10.1; Family ID=1169; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041132-P;20190723-EX00961-A003-IN0029-S00041132-N
SUBJECT_SAMPLE_FACTORS           	SU0036870	C-1NZM8-S-00	Gender:Female | Condition:control	Age (years)=10.1; Family ID=1169; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041133-P;20190723-EX00961-A003-IN0029-S00041133-N
SUBJECT_SAMPLE_FACTORS           	SU0036871	C-1NZN5-S-00	Gender:Female | Condition:control	Age (years)=5.8; Family ID=1182; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041134-P;20190723-EX00961-A003-IN0029-S00041134-N
SUBJECT_SAMPLE_FACTORS           	SU0036872	C-1NZP1-S-00	Gender:Female | Condition:control	Age (years)=5.8; Family ID=1182; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041135-P;20190723-EX00961-A003-IN0029-S00041135-N
SUBJECT_SAMPLE_FACTORS           	SU0036873	C-1NZQ9-S-00	Gender:Male | Condition:control	Age (years)=11.7; Family ID=1185; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041136-P;20190723-EX00961-A003-IN0029-S00041136-N
SUBJECT_SAMPLE_FACTORS           	SU0036874	C-1NZR7-S-00	Gender:Male | Condition:control	Age (years)=11.7; Family ID=1185; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041137-P;20190723-EX00961-A003-IN0029-S00041137-N
SUBJECT_SAMPLE_FACTORS           	SU0036875	C-1NZS4-S-00	Gender:Female | Condition:control	Age (years)=5.5; Family ID=1188; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041138-P;20190723-EX00961-A003-IN0029-S00041138-N
SUBJECT_SAMPLE_FACTORS           	SU0036876	C-1NZT2-S-00	Gender:Female | Condition:control	Age (years)=5.5; Family ID=1188; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041139-P;20190723-EX00961-A003-IN0029-S00041139-N
SUBJECT_SAMPLE_FACTORS           	SU0036877	C-1NZU0-S-00	Gender:Male | Condition:control	Age (years)=11.9; Family ID=1193; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041140-P;20190723-EX00961-A003-IN0029-S00041140-N
SUBJECT_SAMPLE_FACTORS           	SU0036878	C-1NZV8-S-00	Gender:Male | Condition:control	Age (years)=11.9; Family ID=1193; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041141-P;20190723-EX00961-A003-IN0029-S00041141-N
SUBJECT_SAMPLE_FACTORS           	SU0036879	C-1NZW6-S-00	Gender:Male | Condition:control	Age (years)=7.7; Family ID=1200; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041142-P;20190723-EX00961-A003-IN0029-S00041142-N
SUBJECT_SAMPLE_FACTORS           	SU0036880	C-1NZX3-S-00	Gender:Male | Condition:control	Age (years)=7.7; Family ID=1200; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041143-P;20190723-EX00961-A003-IN0029-S00041143-N
SUBJECT_SAMPLE_FACTORS           	SU0036881	C-1NZY1-S-00	Gender:Male | Condition:asthmatic	Age (years)=12.8; Family ID=1205; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041144-P;20190723-EX00961-A003-IN0029-S00041144-N
SUBJECT_SAMPLE_FACTORS           	SU0036882	C-1P009-S-00	Gender:Male | Condition:asthmatic	Age (years)=12.8; Family ID=1205; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041145-P;20190723-EX00961-A003-IN0029-S00041145-N
SUBJECT_SAMPLE_FACTORS           	SU0036883	C-1P017-S-00	Gender:Female | Condition:control	Age (years)=8.4; Family ID=1217; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041146-P;20190723-EX00961-A003-IN0029-S00041146-N
SUBJECT_SAMPLE_FACTORS           	SU0036884	C-1P025-S-00	Gender:Female | Condition:control	Age (years)=8.4; Family ID=1217; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041147-P;20190723-EX00961-A003-IN0029-S00041147-N
SUBJECT_SAMPLE_FACTORS           	SU0036885	C-1P033-S-00	Gender:Male | Condition:control	Age (years)=7.9; Family ID=1218; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041148-P;20190723-EX00961-A003-IN0029-S00041148-N
SUBJECT_SAMPLE_FACTORS           	SU0036886	C-1P041-S-00	Gender:Male | Condition:control	Age (years)=7.9; Family ID=1218; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041149-P;20190723-EX00961-A003-IN0029-S00041149-N
SUBJECT_SAMPLE_FACTORS           	SU0036887	C-1P058-S-00	Gender:Male | Condition:control	Age (years)=7.8; Family ID=1220; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041150-P;20190723-EX00961-A003-IN0029-S00041150-N
SUBJECT_SAMPLE_FACTORS           	SU0036888	C-1P066-S-00	Gender:Male | Condition:control	Age (years)=7.8; Family ID=1220; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041151-P;20190723-EX00961-A003-IN0029-S00041151-N
SUBJECT_SAMPLE_FACTORS           	-	R00CHRPL1-1	Gender:CHEAR | Condition:CHEAR	Age (years)=CHEAR; Family ID=CHEAR; Sample type=CHEAR reference; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-R00CHRPL1-1-P;20190723-EX00961-A003-IN0029-R00CHRPL1-1-N
SUBJECT_SAMPLE_FACTORS           	-	R00CHRPL1-2	Gender:CHEAR | Condition:CHEAR	Age (years)=CHEAR; Family ID=CHEAR; Sample type=CHEAR reference; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-R00CHRPL1-2-P;20190723-EX00961-A003-IN0029-R00CHRPL1-2-N
SUBJECT_SAMPLE_FACTORS           	-	R00CHRPL1-3	Gender:CHEAR | Condition:CHEAR	Age (years)=CHEAR; Family ID=CHEAR; Sample type=CHEAR reference; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-R00CHRPL1-3-P;20190723-EX00961-A003-IN0029-R00CHRPL1-3-N
SUBJECT_SAMPLE_FACTORS           	-	R00CHRPL1-4	Gender:CHEAR | Condition:CHEAR	Age (years)=CHEAR; Family ID=CHEAR; Sample type=CHEAR reference; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-R00CHRPL1-4-P;20190723-EX00961-A003-IN0029-R00CHRPL1-4-N
SUBJECT_SAMPLE_FACTORS           	-	Master pool-01	Gender:POOL | Condition:POOL	Age (years)=POOL; Family ID=POOL; Sample type=Pooled sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-CS00000MP-01-P;20190723-EX00961-A003-IN0029-CS00000MP-01-N
SUBJECT_SAMPLE_FACTORS           	-	Master pool-02	Gender:POOL | Condition:POOL	Age (years)=POOL; Family ID=POOL; Sample type=Pooled sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-CS00000MP-02-P;20190723-EX00961-A003-IN0029-CS00000MP-02-N
SUBJECT_SAMPLE_FACTORS           	-	Master pool-03	Gender:POOL | Condition:POOL	Age (years)=POOL; Family ID=POOL; Sample type=Pooled sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-CS00000MP-03-P;20190723-EX00961-A003-IN0029-CS00000MP-03-N
SUBJECT_SAMPLE_FACTORS           	-	Master pool-04	Gender:POOL | Condition:POOL	Age (years)=POOL; Family ID=POOL; Sample type=Pooled sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-CS00000MP-04-P;20190723-EX00961-A003-IN0029-CS00000MP-04-N
SUBJECT_SAMPLE_FACTORS           	-	Master pool-05	Gender:POOL | Condition:POOL	Age (years)=POOL; Family ID=POOL; Sample type=Pooled sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-CS00000MP-05-P;20190723-EX00961-A003-IN0029-CS00000MP-05-N
SUBJECT_SAMPLE_FACTORS           	-	Master pool-06	Gender:POOL | Condition:POOL	Age (years)=POOL; Family ID=POOL; Sample type=Pooled sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-CS00000MP-06-P;20190723-EX00961-A003-IN0029-CS00000MP-06-N
SUBJECT_SAMPLE_FACTORS           	-	Master pool-07	Gender:POOL | Condition:POOL	Age (years)=POOL; Family ID=POOL; Sample type=Pooled sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-CS00000MP-07-P;20190723-EX00961-A003-IN0029-CS00000MP-07-N
SUBJECT_SAMPLE_FACTORS           	-	Master pool-08	Gender:POOL | Condition:POOL	Age (years)=POOL; Family ID=POOL; Sample type=Pooled sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-CS00000MP-08-P;20190723-EX00961-A003-IN0029-CS00000MP-08-N
SUBJECT_SAMPLE_FACTORS           	-	Master pool-09	Gender:POOL | Condition:POOL	Age (years)=POOL; Family ID=POOL; Sample type=Pooled sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-CS00000MP-09-P;20190723-EX00961-A003-IN0029-CS00000MP-09-N
SUBJECT_SAMPLE_FACTORS           	-	Master pool-10	Gender:POOL | Condition:POOL	Age (years)=POOL; Family ID=POOL; Sample type=Pooled sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-CS00000MP-10-P;20190723-EX00961-A003-IN0029-CS00000MP-10-N
#COLLECTION
CO:COLLECTION_SUMMARY            	Standard blood serum collection protocol
CO:SAMPLE_TYPE                   	Blood (serum)
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	This is observational study
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Standard untargeted metabolomics sample preparation (see enclosed protocol)
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	RP-LCMS-Negative
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Agilent 1290 Infinity II
CH:COLUMN_NAME                   	Waters Acquity BEH HSS T3 (100 x 2.1mm, 1.8um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent 6540 QTOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Targeted search (Agilent ProFinder)
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Peak area normalized
MS_METABOLITE_DATA_START
Samples	C-1NXX5-S-00	C-1NXY3-S-00	C-1NY02-S-00	C-1NY10-S-00	C-1NY28-S-00	C-1NY36-S-00	C-1NY44-S-00	C-1NY51-S-00	C-1NY69-S-00	C-1NY77-S-00	C-1NY85-S-00	C-1NY93-S-00	C-1NYA5-S-00	C-1NYB3-S-00	C-1NYC1-S-00	C-1NYD8-S-00	C-1NYE6-S-00	C-1NYF4-S-00	C-1NYG2-S-00	C-1NYH0-S-00	C-1NYJ5-S-00	C-1NYK3-S-00	C-1NYL1-S-00	C-1NYM9-S-00	C-1NYN6-S-00	C-1NYP2-S-00	C-1NYQ0-S-00	C-1NYR8-S-00	C-1NYS5-S-00	C-1NYT3-S-00	C-1NYU1-S-00	C-1NYV9-S-00	C-1NYW7-S-00	C-1NYX4-S-00	C-1NZ27-S-00	C-1NZ35-S-00	C-1NZ43-S-00	C-1NZ50-S-00	C-1NZ68-S-00	C-1NZ76-S-00	C-1NZ84-S-00	C-1NZ92-S-00	C-1NZA4-S-00	C-1NZB2-S-00	C-1NZC0-S-00	C-1NZD7-S-00	C-1NZE5-S-00	C-1NZF3-S-00	C-1NZG1-S-00	C-1NZH9-S-00	C-1NZJ4-S-00	C-1NZK2-S-00	C-1NZL0-S-00	C-1NZM8-S-00	C-1NZN5-S-00	C-1NZP1-S-00	C-1NZQ9-S-00	C-1NZR7-S-00	C-1NZS4-S-00	C-1NZT2-S-00	C-1NZU0-S-00	C-1NZV8-S-00	C-1NZW6-S-00	C-1NZX3-S-00	C-1NZY1-S-00	C-1P009-S-00	C-1P017-S-00	C-1P025-S-00	C-1P033-S-00	C-1P041-S-00	C-1P058-S-00	C-1P066-S-00	R00CHRPL1-1	R00CHRPL1-2	R00CHRPL1-3	R00CHRPL1-4	Master pool-01	Master pool-02	Master pool-03	Master pool-04	Master pool-05	Master pool-06	Master pool-07	Master pool-08	Master pool-09	Master pool-10
Factors	Gender:Male | Condition:asthmatic	Gender:Male | Condition:asthmatic	Gender:Male | Condition:control	Gender:Male | Condition:control	Gender:Male | Condition:asthmatic	Gender:Male | Condition:asthmatic	Gender:Female | Condition:asthmatic	Gender:Female | Condition:asthmatic	Gender:Male | Condition:asthmatic	Gender:Male | Condition:asthmatic	Gender:Female | Condition:asthmatic	Gender:Female | Condition:asthmatic	Gender:Male | Condition:asthmatic	Gender:Male | Condition:asthmatic	Gender:Male | Condition:asthmatic	Gender:Male | Condition:asthmatic	Gender:Female | Condition:control	Gender:Female | Condition:control	Gender:Male | Condition:control	Gender:Male | Condition:control	Gender:Female | Condition:asthmatic	Gender:Female | Condition:asthmatic	Gender:Male | Condition:control	Gender:Male | Condition:control	Gender:Female | Condition:asthmatic	Gender:Female | Condition:asthmatic	Gender:Female | Condition:asthmatic	Gender:Female | Condition:asthmatic	Gender:Female | Condition:control	Gender:Female | Condition:control	Gender:Female | Condition:asthmatic	Gender:Female | Condition:asthmatic	Gender:Female | Condition:asthmatic	Gender:Female | Condition:asthmatic	Gender:Male | Condition:control	Gender:Male | Condition:control	Gender:Female | Condition:control	Gender:Female | Condition:control	Gender:Female | Condition:asthmatic	Gender:Female | Condition:asthmatic	Gender:Male | Condition:control	Gender:Male | Condition:control	Gender:Male | Condition:control	Gender:Male | Condition:control	Gender:Female | Condition:control	Gender:Female | Condition:control	Gender:Male | Condition:control	Gender:Male | Condition:control	Gender:Female | Condition:control	Gender:Female | Condition:control	Gender:Female | Condition:control	Gender:Female | Condition:control	Gender:Female | Condition:control	Gender:Female | Condition:control	Gender:Female | Condition:control	Gender:Female | Condition:control	Gender:Male | Condition:control	Gender:Male | Condition:control	Gender:Female | Condition:control	Gender:Female | Condition:control	Gender:Male | Condition:control	Gender:Male | Condition:control	Gender:Male | Condition:control	Gender:Male | Condition:control	Gender:Male | Condition:asthmatic	Gender:Male | Condition:asthmatic	Gender:Female | Condition:control	Gender:Female | Condition:control	Gender:Male | Condition:control	Gender:Male | Condition:control	Gender:Male | Condition:control	Gender:Male | Condition:control	Gender:CHEAR | Condition:CHEAR	Gender:CHEAR | Condition:CHEAR	Gender:CHEAR | Condition:CHEAR	Gender:CHEAR | Condition:CHEAR	Gender:POOL | Condition:POOL	Gender:POOL | Condition:POOL	Gender:POOL | Condition:POOL	Gender:POOL | Condition:POOL	Gender:POOL | Condition:POOL	Gender:POOL | Condition:POOL	Gender:POOL | Condition:POOL	Gender:POOL | Condition:POOL	Gender:POOL | Condition:POOL	Gender:POOL | Condition:POOL
sn-Glycero-3-phosphocholine @10.89	128877	117037	162504	146557	139679	111620	72707	142989	140530	155235	171652	130100	136035	105509	121365	135233	11717	134520	141884	144430	148485	140759	146497	142368	119820	134631	186553	159871	147566	110769	120912	115270	130939	143564	116282	126591	142123	141207	137415	130219	138026	16585	173672	173180	151239	115461	127260	116895	161331	167901	142572	167607	134991	139239	106671	114854	106995	92160	121921	111241	80435	98456	93096	121514	90179	107031	105502	127042	103985	11255	120869	141408	120869	9066	120869	8396	120869	118345	106204	99690	118139	114072	114477	114641	113152	114719
sn-Glycero-3-phosphocholine @11.05	178059	173036	207746	182012	187692	152918	88666	159961	184118	167881	220327	183596	171992	126758	146119	183911	175172	198822	193216	183467	176988	160351	191499	185555	195684	171045	220275	202541	179591	123091	148761	133009	182622	235812	166835	193725	177362	190093	190568	174331	172001	134515	201378	196404	192603	152419	184899	158265	211340	221825	172850	195961	160450	200731	130385	139939	114714	137869	155879	155117	109933	128782	117174	143686	121388	177560	131047	204961	119382	103988	164502	244043	164502	225475	164502	193621	164502	162759	147908	142853	144107	142751	144542	138757	134988	137501
sn-Glycero-3-phosphocholine @11.16	49127	36869	63296	50281	57749	38626	19656	36612	59799	69145	66185	43467	53879	31758	40300	48712	34874	49758	59721	48708	49151	45018	67676	41811	47583	37085	73960	58237	49212	29803	38776	36115	41555	65700	52081	53670	42382	48646	48910	43130	49735	38783	61585	50631	95722	35913	100808	41660	59567	128561	52078	124980	161712	55026	39332	40729	31489	138146	90905	43193	43306	32298	117217	42266	31717	81652	24857	61605	24791	34577	42495	79430	42495	136618	42495	150679	42495	44888	37983	35106	39160	39842	38111	40458	39673	137481
sn-Glycero-3-phosphocholine @11.48	95745	124192	135293	104229	124831	74074	29597	87989	110640	103166	145428	125287	82035	48198	73512	100552	72049	82981	105467	103272	103124	86745	88115	94338	115245	91620	114478	101903	102866	57298	64606	56012	97983	144029	88173	91372	88130	90055	91751	91931	96008	60839	122741	111290	89887	63349	113799	77128	127584	147066	88670	106048	75517	108886	92002	98393	81165	88782	112696	116063	74399	95575	89462	105822	82539	114615	91592	133574	62863	72717	114933	172528	114933	154169	114933	141427	114933	127256	127126	116587	121293	122309	108765	117900	114737	120449
13-Docosenamide	116573	92505	80891	97126	192127	107186	103695	101287	87310	98759	80834	94022	98729	102843	125009	74436	80142	87372	132379	126740	84987	82562	101348	98924	88027	87014	93646	115900	155837	106894	148736	89444	89636	93231	90144	.	94774	87508	115766	102486	75098	95677	166953	95473	136511	87911	91329	160993	91476	127369	84596	111945	92708	83577	64912	75509	.	70111	136227	80564	61156	88366	93856	76147	95500	176314	84129	61571	87509	83821	209663	79226	209663	157152	209663	114442	209663	102257	103329	99895	.	.	.	.	.	.
19R-Hydroxy-PGE2	383298	230085	533560	537936	611884	346479	449835	392444	629921	547815	402454	493738	541548	457641	201757	429948	349283	271410	316418	428586	328596	419439	355843	326521	429528	412091	659289	428553	329784	201322	355960	234591	301836	244002	382586	471093	406178	299102	396945	405425	736877	282844	330839	339624	12575	569634	12227	181035	460012	11933	140786	.	12075	456713	192351	309186	160041	15334	8540	177709	.	242544	250702	143104	357211	5268	418779	80751	346186	232641	307304	51057	307304	.	307304	.	307304	294893	278113	259259	260891	233101	233955	226981	225112	221723
1-Acetylindole	30633	43507	33612	45635	30702	36756	24774	35853	38577	46719	39775	33086	28586	25334	29226	28224	21572	31378	36877	28960	36632	29437	37604	46696	37389	34812	37123	32067	23788	16012	29877	18432	39712	39777	34085	34292	58687	60677	41048	28607	41873	48230	37828	46985	35538	34563	27245	.	26119	24784	19352	19243	22605	19544	26313	29968	25863	27086	24968	26820	31103	30656	23759	29444	42674	31636	27067	28475	27150	33782	31959	57786	31959	36880	31959	36890	31959	35525	35586	34924	35821	33858	33577	33095	31205	32691
1-hexadecyl-2-ethyl-sn-glycero-3-phosphocholine	524216	883637	921908	659716	933847	492088	206191	466286	699749	782505	709009	765043	549625	289880	445991	521000	448374	304669	952903	855359	633175	586446	326310	429995	571275	434909	684925	690674	583047	353873	297281	237981	461641	924498	517012	725560	560650	526190	848120	632923	499113	295000	1043258	665103	775024	277116	1048272	349732	973252	1322865	663896	1069569	428189	517029	562828	801492	894488	966382	938403	1042124	544440	882233	687686	735007	582097	1036699	612474	1275398	389393	485295	1216916	2748417	1216916	946620	1216916	1123214	1216916	1229242	1247935	1297478	1362400	1418981	1478863	1529869	1583784	1607954
1H-Indole-4-carbaldehyde	13589366	6564156	9608017	8456429	11356465	9333144	7927264	9330454	9238178	9783286	11120265	10752349	7488700	6918164	7387491	9083882	7105497	7003788	9776347	6379736	8406517	7822746	8793308	9356518	10776120	9523557	9786558	8843203	8462019	6368661	10769130	8822994	6553450	7052282	10659555	9963279	9141799	9108070	9181220	10082864	9255181	10027381	11921769	12132780	9864040	10329934	8041354	8752342	10769666	8662783	7496010	11104911	9863777	8817071	8597964	8900897	7024752	8845010	10955080	10241647	9092672	9265766	7733927	8164227	8371718	8759561	8684023	8573456	11613625	8653748	9198496	9624031	9198496	7327389	9198496	7460015	9198496	9164698	9229074	9039756	9201689	9134918	9053928	9068171	8939653	8956903
1-O-Hexadecyl-2-O-dihomogammalinolenoylglycero-3-phosphocholine@13.85	813425	1870651	1259170	1900182	150047	648203	913132	1382599	1815180	2506923	1167654	2005754	1553032	913364	1525212	1213022	1342725	1901580	1715014	2246604	1720926	2018774	1135831	1512708	716945	715918	1187341	1524231	1457501	795462	850415	721510	608888	599181	720767	695191	1891981	1807041	1451833	1415528	1732287	1128790	1656051	1374455	1392065	1012338	745033	504871	1445659	1826605	2083854	1585815	1355691	1003593	1596182	1375081	980073	1951420	1346941	2043686	1194071	818216	1535828	2235340	1242760	1527344	1848319	2064593	1342734	1833877	1605932	1025049	1605932	1226660	1605932	1797083	1605932	2124785	1987573	1939866	1926975	1587073	1916654	1548998	1821286	1927996
1-O-Hexadecyl-2-O-dihomogammalinolenoylglycero-3-phosphocholine@14.38	1923440	2161127	1927020	3011075	1760323	1603282	614850	2205309	2218774	2138476	2014617	2049712	1271233	1042874	1834998	1630400	1304501	1373012	2712008	2957906	2270130	2148063	1020693	1888897	1286249	756301	1757027	2700036	2239064	878257	914317	1087426	756693	1201801	1184455	1157233	2362170	2107498	2466633	2180885	3389400	1720054	3022939	1432742	2081987	1088761	1668255	973770	2631182	3204517	3658675	2643472	1922388	2683722	2335320	1633650	1510262	1933539	2053267	2362593	1808792	2120049	1709053	3129696	1533505	1767617	2319819	2507324	1752518	2691430	1925060	2250794	1925060	1733357	1925060	1558268	1925060	2960985	2743824	2689921	2709626	1739479	2526666	1493862	1591201	2420383
1-O-Hexadecyl-2-O-dihomogammalinolenoylglycero-3-phosphocholine@15.12	314862	557502	470443	415382	502554	198793	64437	233943	266937	270427	293327	352213	318015	152042	169311	242493	298909	244218	421305	365166	339785	229554	147274	187923	300299	298259	252975	306177	255545	133156	81239	53385	106430	157081	124772	166642	165475	95239	270537	189349	154519	67814	222706	132699	221780	63287	350781	78691	316073	278234	155113	285997	102090	209849	209240	235635	197946	355395	214798	230715	180160	184957	352818	345622	209263	235537	287656	301338	157316	241079	303016	258236	303016	251733	303016	253440	303016	341846	307630	298346	330783	305238	301187	300399	294589	313820
25-hydroxy-cholesterol	10466	14801	16255	17493	17197	9645	4069	11056	11482	6654	10728	11499	.	4355	8826	14302	11386	15970	19785	13897	11997	10662	15615	11515	10314	11431	10760	10993	11133	5308	.	44698	9967	17772	.	11384	9424	.	10457	13906	10343	5727	11766	9785	14044	6342	14515	11366	14808	21175	9091	22527	5760	8904	7933	5500	8024	14173	10400	10891	8970	14697	8000	35861	9269	.	7598	.	5222	7316	16682	44410	16682	74786	16682	17468	16682	15354	20272	15001	15341	16235	18823	19618	21847	22582
2-acetylpyrrolidine@4.00	200212	258836	91563	79407	275292	255045	59179	76567	140084	116681	100564	101214	18677	13085	61433	56872	50802	90584	745984	707946	68628	53193	140587	126720	183791	98752	107586	84536	136438	113261	44849	60981	44671	34031	82409	53291	145281	254776	102412	145789	40010	49264	248793	219280	122189	144352	100703	101747	175571	195895	83228	198962	78428	41234	138545	141744	67772	76098	116298	106951	184235	263257	44835	48144	122339	66422	268241	71651	96612	93474	184590	33181	184590	113997	184590	126385	184590	181142	186011	169095	186524	187715	182332	177425	193351	193888
2-acetylpyrrolidine@4.14	15322183	9191013	18950830	15299481	11682602	9059721	9991472	14360778	15953520	13606033	9657159	8253788	6859817	4164691	6809278	7568154	11771493	16280277	15415242	8068427	7707205	7426492	7999025	7340163	6513098	6639316	15141215	17296398	6994221	7697267	7301954	7904690	7039693	7038660	7385694	15436178	14402303	8984044	6806365	6446394	6004899	6266422	6034146	7608202	13221583	11853162	9610566	8098831	9376604	12995446	13781514	15033876	2274428	2690281	1782983	1710512	1133674	1529380	2173017	2860710	1766507	994671	930214	873408	886810	820961	850110	1183318	2299467	2658266	949577	942590	949577	588205	949577	601673	949577	929855	921785	903163	875802	880955	852932	815408	848400	845382
2-Aminoacetophenone	331781	703851	309830	377531	414178	464246	437287	337975	343751	328075	558376	600020	288344	311551	324026	371194	442460	278769	312118	254806	332967	316115	385179	493872	459679	428828	460609	333523	296175	244668	392655	266098	276000	314542	396055	337505	297928	278317	491403	408982	389106	455237	255173	294312	298133	329547	317408	344506	321634	313013	207467	264186	276715	271229	182090	234239	235941	299091	240267	257079	231324	256380	350285	338531	289819	269608	278206	230237	294313	239825	357076	304860	357076	220366	357076	221737	357076	335981	335015	341752	338924	344320	326198	334535	327253	331324
2-O-(5_8_11_14_17-Eicosapentaenoyl)-1-O-hexadecylglycero-3-phosphocholine	5267140	6721605	8274190	7800993	4590503	5012500	3990208	6052591	5485024	6766998	6231178	7510086	4904237	3182069	6640891	5807854	3939559	3112809	6114506	7023136	5960313	6022214	5474416	7119174	4896036	4793644	4959589	6576070	5153186	3340568	4083111	3413559	3408213	3599539	5104861	6156028	7207118	6326337	5629265	6019587	9242760	5877924	8461435	6379388	6731951	4737215	6342921	4767797	7644923	10062622	10064225	11278733	6676841	7850596	7095975	7757605	3794003	6146970	8140417	6872461	6724328	7903641	5256119	6262009	6741914	6940934	7077481	5073467	5519975	5986797	8331345	8460098	8331345	5874108	8331345	5498638	8331345	7156079	7077443	7436535	6774643	6758402	7793494	7332132	7357111	6621658
3-AMINO-2-NAPHTHOIC ACID	34346645	17992482	26264634	23540895	29791017	25660069	22153160	25198120	25262343	26709896	29753770	28847771	21039907	19294768	20541963	24856212	20144500	20046302	26356252	18053029	23245086	21796978	24202457	25489610	28226066	25578397	26213707	24152615	23539415	18031689	28499516	24262349	18446130	19798635	28575741	26860069	24648972	24632018	24945122	26760698	25192235	27017725	30481275	30826544	26315150	27466819	22359520	23963412	28010772	24032194	21082039	28932592	26373269	23741605	23514688	24330205	19786558	24021563	28402695	27037055	24753137	25291519	21311057	22308525	22862633	24129838	23859424	23275524	30062692	23652659	25778670	25924112	25778670	20595169	25778670	20986328	25778670	25539727	25514924	24687023	25014024	24873719	24515997	24465093	24538417	24741245
4-Coumarylalcohol	233457	121178	323400	346549	388913	205189	261809	245519	352469	300263	259302	272633	291684	232035	100162	243976	247124	182412	189760	234321	195654	224611	229233	194534	267334	191787	366363	237541	178464	111383	181067	116308	186907	96065	199830	204365	177901	128667	239763	186078	344780	149926	314241	216837	.	355457	6617	118879	287455	5686	94480	.	8374	174826	87850	135889	75372	9973	6610	76686	6041	111316	126256	80984	189887	3041	201529	18034	180220	155509	148006	15885	148006	4988	148006	5817	148006	140569	140224	131560	121101	118578	116462	106463	100653	99546
5-Hydroxyindole acetic acid	99735	220061	93166	108537	121579	132379	122913	97177	94216	88219	156428	165593	84882	83627	87226	102536	122523	79611	86652	69549	98749	87928	109185	141835	127689	118783	131086	99384	84247	64990	113460	79544	78172	87431	109353	95669	77685	76165	134909	113047	109571	118943	69675	80857	83475	85897	90094	95334	85987	87933	60080	69909	75393	72152	54625	69067	66353	83858	67871	72502	68830	76016	97849	91958	76437	76698	78193	63967	80734	65665	102065	84158	102065	67225	102065	63849	102065	102178	97279	89715	96505	93797	89704	90525	95653	92595
6-methoxyquinoline	1477901	1121717	1760143	1894688	1535786	1955206	1146154	1313097	1712348	1720576	787201	923259	1466537	2109135	1916379	984027	1655385	1971722	3127319	3093332	1051190	1078835	1733684	1207027	1063244	2170286	866056	1453755	3282978	2989930	1848447	2245238	1796208	1741443	1359521	1189016	4110296	4807435	1182781	1657070	2383827	2843212	1735138	1749235	1498074	2475040	1900027	1641424	1213746	1088730	1189044	1053538	3586896	2640404	1716462	2387648	2050814	1210520	1829452	1636601	1603548	2583369	2682717	1278149	1300803	1275365	1516290	638390	2605167	2655524	1917332	384220	1917332	.	1917332	.	1917332	1878473	1858456	1783685	1830975	1805366	1765516	1782554	1769771	1785283
8-methoxy-4a-methyl-3_4_9_10-tetrahydrophenanthren-2-one	54811	58546	51059	63643	75026	68090	56911	57570	70002	67371	89797	77352	65362	63200	71610	49152	58940	62123	61778	82572	52547	68728	64946	73500	63470	64346	62877	75359	65199	68933	59041	76680	77650	68286	62651	56060	73761	65368	58870	60319	53924	59869	67561	69042	70096	84631	69863	67560	55305	47587	71058	77934	72467	85673	82330	98035	72270	66170	70683	76373	69370	65934	61223	76635	58940	56526	94202	68226	79483	55442	53813	73163	53813	75551	53813	73613	53813	59014	76583	65539	69728	68928	71971	65557	74718	75362
9Z_11E_13E-Octadecatrienoicacid_ethylester	87019	154044	73548	73054	159709	115418	50752	48745	98282	63718	67359	83764	69972	65405	42254	65750	70221	75799	60877	49831	80065	50434	100631	88482	128645	111812	64907	76242	59451	70475	53412	55331	103624	154525	79079	69821	86815	76376	79542	69108	67320	54129	106565	80525	56442	48584	118723	80111	57611	81900	36575	53050	44725	52167	45281	35408	63447	83125	51447	69596	69531	77044	65779	75533	74453	85203	61811	76707	55147	48806	97594	139557	97594	237597	97594	191486	97594	86118	85552	83997	84547	84594	87360	94711	91385	90824
Ala-Arg-Ala@6.85	152516	162456	171176	146735	247478	121141	182567	156485	77061	114250	137208	167597	208372	180748	124822	171233	199796	192990	149965	219236	179582	236043	123283	115947	236817	130340	182094	120001	146709	142704	219991	204815	163814	228962	136148	162512	129853	239069	189086	168926	227689	222364	213531	172979	152251	147593	110129	99194	125707	55530	80296	224982	63144	152254	116548	182605	239736	187251	158380	152339	369940	110198	183439	146203	177138	101945	215454	246060	156926	237576	198789	250748	198789	15463	198789	16178	198789	167671	193886	165630	186783	173287	163308	164166	159812	159396
Ala-Arg-Ala@7.50	26396	33480	29598	24930	47063	21326	48036	31212	14232	25768	29160	30224	35369	33785	24102	34017	37870	36777	39115	41274	37057	44695	22358	17522	38482	25773	33809	23737	25881	25099	45726	36209	26661	39028	24689	26979	23254	41414	33335	28260	27633	37340	34210	30305	18274	28382	22545	172343	23267	14212	16794	27426	16543	27036	18296	31551	25590	28485	19533	24329	40181	20039	28286	27288	32798	14927	33986	29822	27672	35236	33749	38486	33749	.	33749	.	33749	31313	32483	30952	33907	30304	30741	30472	31702	29387
Ala-Glu-Arg	122660	133191	137622	129463	205594	100556	171675	149338	83464	125442	109863	107137	164310	155835	108789	168229	188972	152339	140640	176712	173185	230634	110988	78330	226841	102677	204795	146283	120005	110480	228491	154595	102927	163871	81105	112685	90746	101725	129726	92659	153460	165914	141588	132586	89835	127192	102748	108108	105957	54329	103973	82328	68692	145690	117661	177757	109491	107375	72143	113690	132526	104639	166884	100280	136038	74709	150636	139698	116935	114046	131373	137833	131373	.	131373	.	131373	137864	136699	130360	128654	136218	134586	135620	134031	131553
alpha-tocopherol	107101	109255	125049	110929	92147	120351	105551	86647	125989	112256	90284	97639	103659	99024	99348	99376	82861	68501	95750	103876	122271	123965	75289	72156	83512	80229	81350	108673	76202	88824	81673	99332	79165	80904	97531	92578	96251	107233	110331	115045	84828	79600	71948	72344	67205	69531	100211	97715	85458	115516	89983	80108	52125	53894	84289	88186	62428	72129	77913	77566	80567	76177	92152	83754	96884	77183	87304	104676	73151	62066	115757	134748	115757	114384	115757	87928	115757	115772	106917	104074	102842	100657	96392	95369	95134	93711
Alprenolol@8.58	1390165	1128558	989198	941191	819486	923064	827881	802368	997256	1090247	954615	892739	914430	856269	1032619	724484	801857	895206	953360	726154	830002	776139	878931	923062	912466	1104422	866098	1047969	1114463	1057445	702472	943909	881528	870130	1101837	915980	953502	1136177	937822	892222	749329	932416	808312	731583	1171984	912919	1177274	999361	789535	1229368	1172480	1186251	1359001	864947	1041957	1245610	1100077	1485049	1279597	1096978	1139612	1072734	903367	1118837	981223	1259477	1026613	1179256	929610	876933	1033644	972387	1033644	1141211	1033644	1264130	1033644	952917	909014	861715	916090	917064	967641	945444	959919	957325
Alprenolol@11.53	677992	184559	137429	192620	290541	190228	120807	122963	116461	166207	139919	202273	329783	128664	231535	264400	269362	555243	239296	129131	150442	118894	160908	375016	542946	301406	257126	403958	140116	168236	144925	104506	141241	163785	308186	126520	424326	390730	159099	184359	216450	138875	118939	123994	235283	205920	122865	168564	137823	194249	310347	202375	188649	322674	62562	149205	124251	337212	158245	165290	247633	193972	129207	292237	137882	95336	94406	183295	165100	167725	334363	208109	334363	563100	334363	543477	334363	330975	310982	320060	310563	304961	301403	302648	292204	291886
Alprenolol@11.60	1299666	488924	378346	370428	919782	293981	156930	198200	263806	268421	342451	477657	527517	164603	320282	262895	522048	555246	472806	240706	311054	213410	291377	749687	1356408	739934	585833	1051810	249677	227502	221997	139453	277050	553923	519582	290959	806157	687978	434455	325908	215035	199121	369521	230688	446790	295426	512520	228068	294683	622110	438245	475004	294147	759219	119950	249725	194817	855611	313449	349435	413851	337748	246379	680840	300248	302797	211372	459806	216203	257747	663184	208533	663184	1254231	663184	1220463	663184	631168	631005	645914	647407	615828	601568	629154	613612	600022
Aniline	275065	553647	252052	293134	335839	358906	334208	251183	260558	252121	426274	463334	236471	245168	247071	284176	326038	220744	242898	196900	264093	246773	287852	385407	361005	347168	362881	268640	235252	199545	308725	227197	217520	249892	302689	263359	219629	222963	382159	311093	299691	331910	194976	228031	233437	231578	241146	260844	256370	245936	166630	192258	218506	212058	146112	207850	180921	222113	196056	208526	187787	204862	270808	265638	228666	210657	217801	182708	240767	174491	272577	247155	272577	196650	272577	176132	272577	260274	270630	260222	254788	256048	250325	253913	255054	257326
Arg-Asp-Gly	126485	142641	140438	146888	224431	136930	202643	150610	92278	131024	111112	124351	185828	166203	109363	175062	200355	177813	164964	193333	184524	239642	129551	85557	339070	120980	213869	175015	120921	122291	234884	186254	120099	192132	106464	137232	99088	117494	119351	80958	206639	158330	128592	147171	80880	133063	84853	109885	124493	43911	101462	59805	57638	147576	112444	202431	116362	97117	56057	110850	102615	135571	196553	96812	149496	60198	155380	126778	113406	113376	143774	123109	143774	.	143774	.	143774	144519	139834	132782	140995	134882	143052	139493	143536	138143
Arg-Asp-Ser	40829	50039	46686	52014	80138	43264	66060	57763	32895	44172	39184	42742	62901	60034	35454	59396	68275	77287	52640	66599	59958	83868	44029	29147	114049	47784	72181	56987	46526	45622	82349	69153	47258	62003	39097	55852	35618	39618	42241	28186	116122	50774	39704	47006	28987	51057	26718	34876	44559	13323	33236	26305	22039	49768	41794	69769	45602	30566	16717	38079	31102	53585	75584	31437	45766	18226	49962	36902	38489	36916	44189	44095	44189	.	44189	.	44189	52533	48021	50888	50766	50620	52299	45853	49834	49500
Arg-Met-Gly	47584	40459	41549	38043	49712	56171	14794	20707	47097	44034	43279	39690	46125	37998	30944	47972	43268	46096	36911	35551	40646	38199	56951	42195	60704	57049	37260	33648	37458	39209	46252	36604	59283	67724	51612	44274	43908	46882	42787	40273	37242	35492	41011	38812	44510	40036	48350	51790	38502	35818	29787	38176	32621	38128	40227	37729	45695	44272	41394	38066	38446	40587	40955	38593	41523	47693	42684	48975	42682	40821	41002	50720	41002	50765	41002	53181	41002	41741	40926	40423	43467	41527	41282	42016	42332	42947
Arg-Thr-Gly	386025	405701	408010	466708	690307	369238	531530	385933	343123	344328	341691	366597	497059	513984	284541	448947	508121	641103	396291	490561	422353	572683	349401	267100	529868	453315	607608	478036	361857	351712	516906	563584	456966	496212	302858	500503	329228	375641	405520	288045	1081520	415657	335317	339567	229462	372611	246444	267970	339284	113834	248862	215514	153155	347374	280985	490641	390199	240609	197201	284145	340430	409939	592290	281737	458041	149617	392197	306711	337209	345589	426977	382200	426977	3643	426977	4243	426977	418858	402694	397610	396907	397211	385175	390936	389178	391242
Asp-Phe	347515	16737	252728	211346	63103	113493	222868	167536	190183	225933	305914	408358	119713	139030	249187	281314	108983	103167	258766	240944	128000	106051	189811	233767	180618	139666	154521	139711	98999	88681	156911	251739	94639	65700	274159	338181	192040	278648	219794	233687	146616	156740	125706	114703	208188	84151	180971	164663	209384	213602	144265	105943	169434	194257	125442	131108	114719	132288	112522	121058	195662	143387	65979	141893	600465	71064	142889	3764	166640	107328	165691	11111	165691	.	165691	.	165691	185439	176364	170949	165857	173365	163224	160826	173103	171221
benzylbutylphthalate	547918	292620	123914	867179	347833	888836	764714	533194	815572	539680	199894	544720	264487	732193	583862	357499	352966	772913	352458	705199	406529	211980	638646	439161	641456	632245	300226	371877	756669	413786	303758	286596	780188	854955	742627	256854	728312	539787	467261	460497	87976	242832	635506	399249	526769	110590	602971	342978	215749	348578	474004	570670	918656	699896	775154	289064	167148	275583	790272	418243	787827	608322	737247	301766	17093	42574	365111	382037	501624	71564	1268828	437211	1268828	131716	1268828	241910	1268828	656890	1064624	930857	320492	932269	369606	393701	193653	419032
bilirubin	2034985	4562661	6591140	4197192	1442672	2463125	1331975	1917686	3092966	2094130	2716590	5217604	3247029	3778786	1897664	3058497	1030321	1773570	1667234	3105452	1214441	2400364	716231	1025511	2389557	1357865	1702322	4158761	1981708	953498	3030525	1844588	1783329	2033158	5287338	6827429	2894780	6024702	5471659	1828370	6813881	1752575	2432069	4350569	1955515	1793238	2027382	1741563	3445644	8313200	1096039	404156	987378	1767476	3916544	1753698	2380322	3445968	1956624	3377383	2340612	2327348	4194337	2593497	3558936	6919448	4253297	2337817	5607222	5720501	3704319	1114886	3704319	4028783	3704319	3327694	3704319	3677418	4058142	4108138	3850636	3997873	3985809	3607171	3335195	3334012
biliverdin	102345	282029	477874	254648	129000	222234	94728	164348	182366	134455	293415	177985	163918	194569	152929	159664	94686	154797	219176	269439	153573	189346	108248	111328	220333	163015	143847	332207	128482	62102	158957	160700	109213	134438	263032	359378	326919	379895	318119	189598	325869	156863	275238	348869	195756	125789	226614	202081	349304	424397	89034	88171	110064	165903	168539	93284	121272	286916	137848	191360	161609	107488	94771	127920	340899	819418	258550	238232	272983	361669	260090	77450	260090	655391	260090	534893	260090	253089	247445	231555	230105	227768	220406	225604	225617	230393
C19 STEROIDS (ANDROGENS) AND DERIVATIVES (C21H32O2)	151167	71420	58603	93093	32538	38332	106607	65039	32589	43199	112163	62199	38253	36546	44234	66713	60263	.	196992	161503	90905	116715	30598	140594	86818	39940	70252	103969	22635	36887	103957	202984	175004	123117	39665	261315	46670	44763	126096	36887	120706	109393	152034	62528	50691	29593	93030	46911	58281	143130	48061	62768	162286	140164	148985	487976	37044	211825	215533	272600	238191	296997	80152	143669	425092	549227	213509	326322	97317	97655	267382	439719	267382	1621173	267382	2418759	267382	267020	277897	284105	274375	275058	274502	277697	294025	288701
C19 STEROIDS(ANDROGENS)AND DERIVATIVES (C21H32O2)	6106618	5699414	7316540	7156786	6649177	8040810	3390982	6324515	8544015	10843145	7749704	5815982	4262699	4509753	7578705	4919587	5005188	5871949	5693624	5340567	7063886	4460477	6101143	5443521	3892485	5187999	5231267	5401282	8377253	9462925	3771773	5573298	5520333	3653479	7548873	7156120	9106521	5970602	5806895	6160861	6053471	5023230	6947555	7019452	8829209	5472806	3364127	4200767	7681145	7359206	5346075	6997595	7627224	1680344	8611267	7800309	12378184	9069905	10867115	9476974	7479330	10305087	8633617	10385403	7479898	10504410	7244113	5445731	7560191	9001293	11034408	2462092	11034408	.	11034408	.	11034408	11101248	11046518	10680976	10897959	10950547	10695803	10914281	11015717	11086783
C21 STEROIDS AND DERIVATIVES(C21H30O4)	37288	45983	34632	26015	36671	38519	.	.	45711	52080	32488	64108	40866	31429	39513	48271	.	16229	18597	28467	47835	66601	24943	36965	23564	26461	15242	21895	38531	26396	21970	25723	24624	30527	22760	.	34491	46263	26805	31582	23538	24220	20097	26823	28649	42295	26908	30992	25072	16076	31609	36102	26133	25313	22577	23340	39600	32110	37891	34221	27299	16793	22345	24689	23151	24268	21563	24069	22316	25278	29154	30125	29154	27724	29154	26459	29154	31733	30267	29043	26870	32285	28742	30543	27538	27659
C21STEROIDS(GLUCO/MINERALOCORTICOIDS_PROGESTOGINS)ANDDERIVATIVES(C21H30O2)	290648	247983	302933	385389	740091	454619	155940	166412	436898	618344	544865	371964	192343	112723	220784	205549	161507	342536	220534	165691	245931	114557	801134	311855	160894	276846	315547	157399	394851	256786	204137	224026	283523	208579	548272	361219	385387	269364	200055	254753	195436	430630	512503	420422	510326	275469	146785	280119	340623	301370	202950	338034	327541	69468	432801	288632	792106	560290	656458	671018	492724	994089	414373	385513	361148	534232	212166	171138	382487	518602	807190	155169	807190	999318	807190	1021989	807190	830898	873402	901049	967742	1024169	1045290	1116260	1151770	1169855
C24 BILEACIDS AND DERIVATIVES(C24H40O4)	23764	46298	47711	59396	15539	.	114013	35812	21580	17386	31807	29826	39595	89371	38287	36825	7746	43425	26383	94059	104295	105485	19119	39344	16711	40916	13162	24789	40013	43612	40902	69173	53460	30743	32414	29719	21487	14425	21822	9184	43037	16417	18168	22503	38717	24184	35736	42130	25422	22533	35583	.	18655	19553	84380	124244	86221	33695	15235	24073	13534	15361	38575	30940	29625	19302	35675	36148	45113	31323	67931	.	67931	111374	67931	.	67931	29108	41496	66186	25568	28404	30850	27663	55224	24652
C24 BILEACIDS_ALCOHOLS_AND DERIVATIVES (C24H42O4)	94042	59583	84634	83641	49792	41312	18021	44581	48345	70892	60295	56217	70543	35962	59220	55555	56782	70502	49006	51239	47853	33476	42046	58946	55945	61256	44221	46580	42026	41928	26505	29518	28417	53058	50789	52643	74311	36831	48866	51982	43471	22224	45150	33799	74455	34224	50442	26271	70692	120980	34804	63316	41736	29460	34015	28212	43158	73505	66721	51072	31417	50462	33237	52616	45265	64027	35767	30689	24369	31428	59919	29969	59919	.	59919	.	59919	60854	49010	56265	50065	49965	50797	50608	47946	54985
Car(10:0)	315330	621724	836848	311984	788298	657721	520056	270653	338198	165330	405131	576057	456887	468726	439402	985643	449924	117437	313660	701814	711360	916131	740248	1140468	827706	651685	640465	4127862	556009	243510	284194	291801	197471	331316	404793	874357	865248	796985	1253603	1883319	2059306	912311	1063484	167183	514933	183616	1054066	150411	542900	1165762	522020	514164	557154	988996	307891	420192	33748	489713	455051	850754	164073	67557	290159	411598	559742	666353	556558	1358719	161987	236448	156483	481622	156483	256991	156483	131875	156483	150881	108599	83501	55857	41520	30486	23475	17554	17479
Car(10:1)@7.59	637510	743649	58460	384429	67093	448730	668096	103950	365198	173498	630675	128154	94640	613435	99113	1112046	32239	29512	94751	121188	1034921	138289	700038	209089	727216	173090	139878	2506440	112825	82534	80368	110769	286414	346415	417111	691036	1062541	631458	608950	809306	2467157	1204011	57491	79390	669007	299897	877095	188556	695048	1086893	710751	489783	954291	797599	32873	37517	22646	267002	536158	588513	38730	16777	28260	298291	69783	53427	641599	135576	190534	252138	28115	112115	28115	51469	28115	32334	28115	52184	36334	46387	37179	30671	38417	43183	36280	42277
Car(10:1)@7.73	637789	743649	719909	384429	559463	448730	668391	687460	365080	173498	632337	614862	557162	606490	555558	1112046	468483	232999	390331	954704	1034921	1427240	699985	1675450	687153	627542	591540	2506327	636497	535143	265609	357540	286808	346169	416943	690981	1062539	634637	608932	809306	2467157	1203946	1011549	387285	669007	299649	874851	188972	695027	1086871	704819	489778	954216	797668	278230	305182	76166	266906	537092	588513	188737	44430	194224	298298	438960	365992	641699	1822617	186615	252154	133767	528126	133767	220458	133767	139799	133767	147790	135636	114740	121017	96150	102978	93851	97472	93151
Car(11:0)	164994	143175	332328	81471	325787	232067	138864	126750	110617	84536	119277	114374	102135	102110	57195	233563	79938	28192	57307	76422	218232	61001	97666	60324	75967	86725	70550	301822	109906	133550	29553	51275	36438	82036	133095	197149	170374	139884	70995	280718	108082	57712	240819	27832	108212	50780	49612	21221	229223	189327	245790	94230	104339	31873	66649	65055	.	135444	97997	109967	169367	34713	146101	60058	212701	203986	201323	383284	60454	80196	115883	68567	115883	73277	115883	68935	115883	109815	105506	101733	96324	90835	92663	89889	87166	87698
Car(12:0)@9.00	103412	68447	295916	66751	170861	88637	180844	165162	150100	112610	121192	73750	108649	160268	52766	238884	121374	39050	42199	58123	391700	38272	123623	58985	89755	60491	43370	183321	122401	382207	20122	58128	40680	41900	76501	138298	247394	217532	17148	99146	111572	60238	280204	43597	89756	84449	34634	18384	301512	211403	198618	93269	195664	26841	53666	63083	20302	74065	82342	66702	153778	13638	143674	49707	284805	260762	294189	602818	69564	45466	120758	48620	120758	39802	120758	36662	120758	123304	105375	100539	100028	97828	94209	93996	99586	98460
Car(12:0)@9.12	272555	397384	668776	168079	689133	361871	230094	111631	180662	108147	241261	337858	248192	228517	199794	526568	166829	55231	116771	212632	404913	355115	263851	273270	368581	306909	232226	1376140	240114	119527	126908	128517	93856	191164	159137	322071	282910	369156	480762	720067	280544	92146	451996	70129	193514	81121	304900	76163	280367	481671	357346	263631	137130	262914	116667	159203	16918	194106	177961	304588	82932	23082	103184	134812	177944	247034	216725	576564	73991	94452	61397	219047	61397	158356	61397	68601	61397	59042	40990	31447	23282	18039	13202	11180	99586	98460
Car(12:1)	353818	413647	648394	231189	498213	307359	388104	253821	231181	206973	400745	386950	281115	285612	158466	476264	305426	139932	183730	309623	494451	340331	284086	482032	540263	394231	324992	1382388	295203	282457	173443	198103	168845	258594	146554	310142	528401	473896	484047	511964	463041	201883	581171	164503	255481	190750	425242	85933	439294	607516	451856	335577	290338	321921	209276	147904	66178	193014	199580	229824	270386	48587	221162	205749	485984	299973	358272	917507	166395	118164	168285	267363	168285	96090	168285	56998	168285	167331	149935	139652	116753	106383	106111	105832	106225	105350
Car(14:0)	155826	132589	230988	91984	290671	143920	85021	51350	47079	48123	174086	141260	82865	98914	54132	156591	77105	55735	71826	87430	95914	80218	75165	93938	159175	115345	122864	289018	62197	59880	90949	83370	86622	139070	84212	132486	97294	153792	227152	200391	102990	41162	183365	44136	94454	71309	153199	78036	152354	172397	124803	124065	74805	117654	64396	64986	15222	104302	77277	97673	66677	22973	44642	71558	63974	86020	63077	218156	45957	55026	40591	206649	40591	100292	40591	49243	40591	44528	36313	23298	20951	18353	20634	19553	20440	18344
Car(14:2)	159832	321628	409686	172498	246960	131270	225807	157381	183334	48237	181695	306096	212794	175623	241361	528628	163820	85016	108689	260888	508991	484043	180440	309373	341930	256173	200566	961085	191964	111431	97107	103079	82034	117406	91990	189336	379294	215564	318621	336194	332357	134499	337175	118171	164973	51476	295749	43247	214002	434925	248606	179776	199830	353369	102012	66651	17864	90436	129840	205402	39247	11984	66239	113497	130425	109421	238714	690573	71914	75359	35208	197184	35208	79888	35208	34508	35208	32304	23676	16248	9425	.	6191	.	.	.
Car(16:0)	658545	549370	744544	591079	899085	524531	448999	390630	351701	274423	521162	773206	257644	456374	317381	639096	381118	307255	371892	627078	450258	218475	453680	445638	939990	537092	496219	741657	410398	210446	304833	244099	513421	708056	475815	421857	603031	432310	834549	545216	308935	124694	1020941	272616	483720	117612	730224	226726	482614	666868	290313	491405	538545	981801	443704	177832	49231	165921	585989	340300	442116	155821	321307	221070	84159	199172	263896	573323	180189	118907	466256	680475	466256	81300	466256	.	466256	409270	376697	321409	168324	263087	133938	115070	98505	107278
Car(16:2)	56941	80355	134978	75111	101888	32732	87616	74217	46666	27302	70231	92049	63719	75082	59146	130600	72236	33506	39547	84029	113553	97170	56101	66212	80310	55808	83828	169235	60937	59784	50737	44220	31140	40448	44171	68959	100180	72212	66728	73185	86968	55422	118186	51952	45018	36154	75929	24883	96153	93560	93967	52856	59403	101010	60087	34386	20375	39718	49371	76065	41337	10877	44491	44541	46562	43228	70186	216174	41640	43655	31362	90433	31362	45920	31362	14453	31362	21269	26357	7705	18755	15404	17745	10511	13793	16054
Car(18:0)	282650	275212	514341	262838	448663	197511	117077	201671	191233	224680	463358	395963	232909	148850	153839	279338	140032	105589	309347	280392	243099	183022	157220	183846	302524	257444	512541	521758	307413	150943	149684	157244	229029	306885	194311	340462	241302	236324	499568	325035	280497	163426	583890	253620	505676	140013	412884	152222	441030	517223	316523	495100	328320	501205	290103	205169	124635	650393	460290	377736	205448	129736	237191	324436	206570	355703	224100	509176	155968	222570	316364	694296	316364	374932	316364	160375	316364	302594	285528	272078	262890	241265	237086	238240	229623	237217
Car(18:1)	1079800	1117931	1649272	966371	1163126	617072	848298	670841	734166	532279	1364072	1505176	1027850	667522	618681	1256777	613205	338395	1047603	1211744	795561	765776	408258	792064	1581005	864476	1889652	1860073	829804	303640	787481	774916	833612	1015348	586674	1177476	948932	744151	1616791	1051104	1329927	894410	1277065	676793	1384136	437289	1646132	536373	1174284	1390740	810257	990174	652913	1676117	653673	454080	239271	1527026	911191	1114257	566677	254384	441195	796522	654130	1071580	740015	3010505	592065	591165	644237	2654758	644237	1052002	644237	614951	644237	630324	532462	473521	428234	383490	358582	342762	325317	334966
Car(20:0)	13539	11407	28287	25398	23555	13800	7838	17007	18450	19903	22605	23533	17080	8468	16402	18387	7910	7317	28551	23126	26118	17986	10758	15057	15864	16946	30138	35037	24941	10825	7834	9035	12606	18491	14339	23663	16771	13556	29204	20603	17446	17687	33428	20319	33956	9322	26134	10732	24789	30908	21443	25287	21838	61745	24475	26360	11319	27787	30103	25581	12263	8854	15620	18756	12862	22368	18735	31667	10426	12485	21307	23247	21307	33050	21307	27797	21307	21463	21691	21196	19747	18475	16796	18219	17603	16866
Car(3:0)	446849	66254	165919	183502	213206	98017	339218	201128	56975	102909	337565	199010	510136	167111	109545	431042	67695	164410	134638	252377	113140	255975	187816	429593	341958	325360	578684	288396	104724	63526	421388	182141	209208	385412	121889	133523	178405	133687	227136	196057	223901	173762	202858	176760	271516	292848	178741	337472	404802	216801	357878	550409	265969	342969	51502	22486	4409	15929	167315	43153	41574	11676	16701	25850	59586	30565	21399	222751	117656	38941	4981	481727	4981	53643	4981	6801	4981	3391	2823	.	.	.	.	.	.	.
Car(3:0, 2-CH3)	807577	270014	186558	142532	622787	213379	329535	245516	102944	424187	246449	229742	238464	233294	163412	247802	75436	72415	64833	351769	124591	145793	94565	303446	113197	137172	226202	233777	139085	157414	156707	187414	205762	230449	401438	209544	111279	133293	277659	475521	174449	205231	130664	125636	119491	155391	131999	200938	287904	92698	212288	467296	127135	61275	328534	107029	85894	85879	418854	127259	267455	154455	183160	251595	104774	177056	119269	870169	378481	408884	175131	258515	175131	239031	175131	155506	175131	174054	149581	130700	116114	99408	89766	81155	74896	75474
Car(4:0)	807577	124881	137154	96570	175311	108638	226083	132890	64742	423937	305114	225739	178402	117258	79708	178694	58236	59404	118709	135849	99786	166435	328316	179261	270822	241803	232867	192299	69103	157414	298895	127928	164387	204892	401438	109888	207740	159105	150218	475521	114843	109483	158433	98212	171771	210505	148451	256431	126446	129769	177147	173813	140335	196319	328534	50134	85894	43033	418854	75789	267455	154455	183160	251595	45884	177056	187269	870169	378481	408884	175131	130029	175131	239031	175131	155506	175131	174054	149581	130700	116114	99408	89766	81155	74896	75474
Car(4:0,3-CH3)@3.98	469310	263542	244037	139240	345820	159334	184292	122544	109211	190997	292102	192770	107702	119780	113282	163213	83637	88032	105963	156554	98357	71405	105969	286506	187854	194367	220647	235185	96252	86290	157317	143722	158077	154671	215846	240742	130591	94855	225462	229280	116023	162524	124394	105277	137836	158133	113644	126320	190213	102417	170472	256932	119642	81076	264713	131871	101744	177644	264620	181290	200278	110355	153641	178018	114330	89311	116746	103962	180137	199640	157291	179055	157291	145948	157291	138012	157291	150149	152666	143156	137674	132193	126190	123586	125653	120542
Car(4:0,3-CH3)@4.06	913179	386572	521634	332037	704676	341526	555693	393151	226139	302853	800061	481741	312761	370034	333003	380477	124969	141383	290044	250122	232166	184798	330705	502573	497275	568848	455981	484624	136630	152115	352519	342206	361223	271209	357619	398646	235159	243714	561132	355048	244661	284914	513672	368201	546306	520191	465155	508008	577863	250308	362251	887533	261535	244860	767119	370842	140050	246494	939182	378912	320504	236667	214327	290798	193197	210476	215828	210645	717632	527144	308989	610400	308989	283029	308989	232413	308989	302725	285786	262779	250183	234014	212263	204685	193475	196711
Car(5:0-OH)	111409	53265	77469	67694	75227	52071	61946	61912	30991	36913	62695	41304	62848	39323	37850	80767	49303	68897	122822	130495	42650	74833	96777	109406	101557	84429	128092	89395	23226	18554	128003	75745	75573	126546	85076	85376	88509	73448	72989	70359	75936	79524	96382	61804	62615	87993	69582	83107	98764	87805	94673	123836	109801	125235	28806	24102	26591	52388	36733	33204	45337	31284	23065	37145	40741	54006	22352	57014	48555	27063	17826	211481	17826	34857	17826	18920	17826	16646	12824	10471	7807	6536	4922	2566	2321	2358
Car(5:1)	99416	3607	42002	45033	68859	38052	55998	34034	29647	37332	55150	38412	15150	16815	21747	32155	14913	14969	22838	34987	18252	15483	20646	53388	27931	25418	49198	41258	14524	10086	39374	21344	34499	39576	34283	54187	29500	18095	35089	38538	36081	31201	50144	25774	15131	19626	21825	29841	25458	21330	41493	60589	36028	17559	39295	14471	17207	20232	36427	45157	55772	61323	32336	74749	47531	17293	16774	12281	24822	34615	32033	34443	32033	26333	32033	26841	32033	29835	29818	28224	25147	24609	22151	23180	22454	21499
Car(6:0)	109825	128860	171892	81683	197384	98448	194898	106507	60664	37605	145103	140564	89064	85372	62547	175093	78521	50372	77315	163023	128926	177516	169024	319717	188459	157930	163942	521827	65034	38494	102709	88729	53857	99692	63023	121644	117437	81756	194533	141497	343929	200200	174791	68245	140320	75219	228706	61698	127082	168274	108066	121359	131777	263076	65854	45451	9350	62911	114154	104514	27342	11640	30418	47715	59564	49132	60671	155737	44349	43730	20551	122308	20551	48803	20551	17586	20551	20777	15166	12278	6318	5587	3836	3314	.	2109
Car(8:0)	336457	582237	723732	300581	754116	520187	474452	362290	315331	143818	364471	532430	407254	420187	384262	909164	402796	121976	321470	731176	700321	876192	735299	1379329	635431	528719	595307	3201572	481504	229770	254396	257009	157910	270769	351155	680257	698459	587040	863757	1165386	1946040	986883	844455	190564	462060	158801	825528	120754	411162	814142	415506	329264	485923	769451	255940	300182	33902	345711	361640	625773	143083	47299	200160	266447	381348	416824	449228	1054762	124391	193123	100130	442124	100130	225239	100130	83993	100130	97415	73949	53271	33670	26243	17705	15156	11656	10128
Car(8:1)_a	12905	12295	528230	920672	12460	547251	12261	11407	404113	202140	904750	978071	1037077	975191	881991	1094105	204259	805221	9316	17521	13014	10278	335984	2303019	6658	1615345	1104866	868172	663985	9228	635766	1024106	437789	433934	472673	531450	899298	457339	878341	731660	894226	1758851	425064	1459862	11200	1197124	1844714	735868	1399180	1238000	980876	1033287	3073640	2713749	32843	9805	53914	191203	13831	526685	208942	41410	8625	187602	210799	206899	259986	732574	748357	10065	100052	1436959	100052	143795	100052	55909	100052	7047	66102	46250	35661	22121	3771	17617	12378	12421
Car(8:1)_b	237594	134113	92070	161577	90348	61962	442193	132263	78002	53968	174137	150120	195524	119104	75388	196353	49437	105287	125057	245698	123567	990418	84823	475985	190701	410353	390998	230855	128046	43572	99276	149560	78090	101302	96956	143604	203265	457339	139324	116710	894402	569205	100401	178699	222317	162248	164675	110882	192236	137303	267087	160405	302062	2713844	450716	259033	53835	191203	116928	78145	30227	41410	25026	187602	53522	34245	259986	125337	748357	411115	100052	239504	100052	143761	100052	55909	100052	97393	66109	46250	35661	22121	9198	17617	.	.
Car(9:0)@7.31	133290	88679	145342	111802	277243	308719	43259	78314	25772	58522	188081	67683	40061	44295	44398	102323	15795	32055	71043	91471	55458	41318	62856	66706	21013	62685	134085	133261	54164	52441	47407	38532	45377	104213	112726	62454	40373	54405	75775	176356	59152	72560	158619	34224	95221	58145	17862	30624	191795	147469	149280	129626	89011	16565	113885	75371	29942	64472	51975	49011	134518	108414	69435	38482	84259	71784	14483	51178	28677	63934	73515	112095	73515	45882	73515	41675	73515	74067	77468	71572	70023	67473	69216	66138	64922	64307
Car(9:0)@7.45	86312	77702	124897	43647	158997	106424	44300	38547	29541	34228	56923	54308	33560	41633	22040	71310	29318	16120	24822	38314	25284	26615	29010	29674	33888	37425	37291	113061	41124	27858	12789	22226	12628	29460	61595	100954	41044	40617	37665	127581	44981	20925	58145	34224	51976	19570	33235	12968	73374	57990	114351	48397	30152	22663	47256	29658	14769	72498	59336	59889	74188	22174	51899	53197	63105	68557	27691	88262	28375	48912	47307	44900	47307	52943	47307	44878	47307	42638	40865	42730	42121	41407	37393	39569	36388	40705
carnitine@0.67	2506917	2640401	1719407	1691035	3022242	2423276	3324772	2434952	1697098	1451158	2827288	2543433	2494476	2677328	2242535	2505280	1798669	1394356	1646079	1556678	1899117	2326341	1972033	1855914	2760281	2784726	1945146	2097609	1973379	1569852	2564105	2569333	1825347	1848167	2169977	1246563	2256769	1802197	2705182	2055018	1289690	1420935	2145570	1561670	2507585	2502561	1385125	1607787	1974357	1943839	1301849	2092437	1966090	2298977	1935988	1822213	2148771	1888857	2445041	2340953	1436884	1340389	1974456	1679935	1527398	1668763	1299887	1336120	1889373	2355477	1901406	1256217	1901406	1925323	1901406	1960823	1901406	1855894	1881837	1790395	1823810	1821179	1746250	1823875	1739885	1839425
carnitine@0.76	2044129	2329270	1708069	1597303	2224773	1868483	3127071	2121815	1383917	1658358	2118727	2474214	2047031	1987170	2049154	2193986	998227	936629	1667568	1807230	1494311	1896136	1278307	846787	2030713	1995834	1642271	1751678	1945171	1177040	1918339	2067365	1515739	1648256	1835846	1377564	1834245	1657256	1892939	1679284	703581	47306	1615623	1337630	1991286	1966409	1243343	1583420	1669086	1898903	2023941	1847302	1722037	1658560	1703254	1708306	1990699	1787639	2260943	2132277	1092551	912035	1661665	1342966	1664987	1407877	1145132	843828	1455951	2652091	1842024	757873	1842024	1390550	1842024	1398906	1842024	2014802	1842591	1906894	1844384	1992515	1745884	1694907	1613790	1648642
Cetaben@11.53	153622	158527	125276	114564	286796	45612	51170	74199	92662	41603	107569	53670	160100	36777	100949	83261	66554	60422	57700	83121	101422	69071	40567	90071	123122	75259	65381	96019	85371	44163	72583	26386	93427	193327	72014	98848	99686	92663	147368	124257	.	68346	137540	84489	55694	90176	190371	37994	112827	49105	72173	158067	99657	75727	.	83948	31547	77187	39952	124325	57062	46931	94652	68535	37778	22981	78814	44092	75083	39607	74825	76995	74825	128965	74825	124728	74825	79946	77895	74237	74554	73522	69554	72921	73048	68673
Cetaben@11.60	313075	131909	99792	92721	233380	75260	24126	58510	.	32988	82010	118343	128769	43994	82852	24126	135359	140733	116127	64063	81649	53898	83873	188991	335359	187496	131904	264243	67827	34247	59233	38584	72235	151921	126297	82090	208890	166728	120314	95884	.	55138	104986	65099	125745	72097	150522	63127	91174	164681	109543	131619	79984	201273	.	66301	.	226910	88993	100714	111885	103608	73645	179853	88983	99906	19896	118001	58866	67704	172588	.	172588	327578	172588	326689	172588	174959	165913	160490	169692	160517	162934	162404	161163	160197
cholesterol	3388066	3834351	3481091	3174693	3642695	2665189	1521048	2573379	2778076	2599004	3498812	3511746	2968407	1937034	2699390	3223455	3630992	3453701	3064550	3117918	3303978	2947553	3295962	3434837	3658993	3889699	3054227	3577707	2979551	2048690	2434735	1818924	2727933	3367593	2723296	2984419	3253879	2962533	3341466	2977268	3159424	2172708	3134595	2510481	2942725	2105908	3567636	2252966	3154130	3184301	2960507	3385291	2446255	3114911	2959276	3164375	2286352	3123015	3165702	2982677	2447059	2467125	2784461	3048196	2352351	2585998	2890422	2507221	2113351	2453162	3622294	2552823	3622294	3340710	3622294	3109728	3622294	3604908	3581294	3480650	3458894	3417688	3416932	3419902	3388020	3432383
choline	3737094	3565457	3502870	3156440	2397272	2979765	3216738	2937412	3006669	2338941	3528919	2934553	2698008	2993882	2956320	3213250	2794056	2893816	3834548	3147129	3079000	2839745	2299280	3467496	3414355	3041971	3156835	3661700	2420563	2616123	3211480	3363925	3179805	3444142	2611837	1703260	2560132	2798799	3050086	2735544	3333554	3001020	2875102	2850579	2834818	2492689	3356315	3404671	3266456	3441465	1205561	2797128	3048545	3595525	2899648	3345071	2047502	2406126	2927935	3273425	3496879	2893484	2844020	2607877	3096548	4521915	3513231	6364999	3902611	2458774	3520338	8839092	3520338	1337300	3520338	1393895	3520338	3494253	3544555	3416070	3331700	3406617	3382490	3413530	3425638	3341180
cortisol	77827	314638	153675	115858	143098	185562	264767	169838	330955	197163	90419	169759	179189	187790	182787	161893	259041	812201	255672	335508	173974	151085	230705	313009	415947	246793	385121	253991	284702	88119	311393	113125	194050	210995	318990	417547	242179	318200	386942	208090	187964	212545	433074	91026	255097	264130	358012	129728	187814	385205	105668	185011	313806	399572	185252	361668	253893	305201	245854	337962	216830	484970	300770	429764	275474	466296	297609	219222	201224	200531	253022	377145	253022	279724	253022	295741	253022	246966	248896	244509	246294	250526	247496	248013	249038	251297
cortisone	28387	85109	58226	55428	57296	66797	55462	65545	76190	54222	41658	55340	63063	44290	75191	76209	71103	128921	48954	48955	70136	83123	84311	74792	81211	101076	78360	103322	106478	31464	71846	44838	79677	64372	87979	63548	101736	113589	68548	66142	56998	76071	87591	39826	58207	75282	64387	49601	48659	73995	47480	72905	81706	80289	34937	87374	108853	127809	57959	84177	56216	95757	80921	80061	91756	57631	119458	65891	58621	61427	79276	38469	79276	57066	79276	57865	79276	77327	73617	72654	72493	72139	73021	74024	64172	72407
creatine	521183	342290	510537	361612	473979	224914	240017	367326	275800	359424	235518	349591	378395	336614	299297	319171	114874	236095	220761	144492	204278	268765	274100	171685	260617	170082	362520	327005	279908	94934	300200	346319	331240	388940	111262	100010	240722	221267	235910	254330	146088	186035	368357	229004	279970	364813	311280	451722	518802	215348	473235	487217	241031	256437	631284	207952	208960	176068	513350	429987	186942	236408	220763	204756	149205	128846	227383	211006	449606	377693	284022	377223	284022	.	284022	.	284022	286144	299131	289863	297942	306168	289952	258115	294575	262266
Creatinine	431933	480800	438251	471175	292013	256051	395496	352937	265449	355378	272843	323484	180936	196583	454149	384864	293624	327477	318344	309322	189032	386576	227347	220744	358259	295108	378332	354226	459504	190322	203144	266080	362790	359334	803196	498884	615835	649284	265624	321230	166522	676957	431822	362237	243147	328244	301022	248236	335891	395545	213968	276542	240686	290069	267339	234156	556672	476579	252412	156807	210078	314117	256892	314737	396167	459307	203366	246794	212602	300825	315812	191133	315812	.	315812	.	315812	332348	300817	279255	297118	260644	279106	258850	279834	255411
diethylphthalate	116613	49640	89621	48398	64047	61489	82533	74171	52272	73621	67083	59793	69101	60939	90628	54304	75076	84844	80554	69248	47073	70315	95354	65902	67900	62073	70229	57186	59279	46401	90388	54402	73465	76442	59034	54339	86278	86128	57285	80073	64821	50526	58111	5760	99402	60265	100490	78879	36123	131992	47122	100406	102053	64649	79752	44480	49848	105811	75380	81688	93792	48304	69603	57409	70605	107790	58356	88825	75395	72759	50956	81234	50956	19899	50956	18016	50956	54606	44166	49928	57738	49249	54569	40909	45699	55939
Dihydromorphine	135772	174591	89090	59101	.	10946	86265	134659	2326	.	156422	170975	19440	.	58052	27907	50061	46229	15344	32869	15268	21231	66213	177285	49447	129601	77503	40174	.	9804	55300	44883	14271	62230	107499	65084	13905	41154	9079	2117	8851	76198	8332	21610	52045	97710	11580	3513	85757	73170	37807	97351	102691	32585	109963	16053	20867	18911	40093	102505	102258	16177	17512	45650	41131	59575	106009	46611	18656	18101	54291	83766	54291	54285	54291	57361	54291	55794	54010	57261	54856	58244	55036	55243	55233	56131
diisononylphthalate	1283858	1065858	1479602	1530138	1106594	1487262	1181247	1164448	1486372	1418311	1385944	1156128	1285608	1263120	1502143	1251461	1163851	1316557	1167021	1216186	1481338	1154230	1312237	1287673	1225152	1279693	1183955	1230942	1324718	1650711	978009	1228297	1096033	1255023	1251339	1404763	1625954	1151110	1359551	1353928	1329681	1026032	1162824	1120082	1697978	1304428	1335091	1304496	1527738	1533560	1340048	1457969	1392092	1014181	1629792	1323913	1518515	1602998	1746524	1626850	1119506	1515283	1579089	1577599	1578551	1615527	1261423	1539975	1171520	1189701	1539955	940133	1539955	.	1539955	.	1539955	1488638	1468659	1445551	1438156	1432594	1391934	1522853	1558054	1475376
Ecgonine	346025	241915	226052	165834	228800	256644	221632	193798	206857	244324	246932	199843	139370	146793	87153	100323	62124	75848	104067	103439	216339	183913	180016	154689	158444	152274	113456	156477	77222	66210	180117	204379	99549	80471	89875	116798	114976	117514	214589	144826	125029	126733	116049	94178	161235	129653	125052	134085	127758	132008	137286	112063	184261	137111	78178	94504	125971	141696	101020	135305	132371	109961	103239	93448	93742	91202	38549	47826	128451	165498	197994	122922	197994	322842	197994	502770	197994	156878	140457	153281	149313	185700	119651	115773	150112	169199
epibrassinolide	204450	208388	207378	211044	195808	206184	195054	205610	199743	198257	189602	181117	188977	195127	191943	178003	186971	187280	189839	189560	189223	179218	195391	192370	185163	192679	183479	184816	186798	186288	192299	187133	187262	178154	185308	184833	187157	197362	189665	196202	173638	183796	179672	183948	185397	179171	187908	191185	177145	181790	185054	182531	191808	196374	181809	177193	184383	182200	189328	184733	178932	177563	185016	176535	182824	183236	176289	170805	177155	175814	215614	170959	215614	211014	215614	196572	215614	217122	205865	194101	190509	189696	185653	189627	186035	189236
Ethyl vanillin	73280	70173	71744	64737	72026	72987	69769	79447	71929	67705	63111	56874	60933	67663	68280	73518	72647	69611	53921	35058	67320	12152	36843	60593	25465	56254	58819	66412	71439	61755	69561	63762	57359	68349	65648	66212	32090	20743	62200	24091	61855	61995	52467	19020	67285	53838	18430	71464	58694	69698	61596	59452	67250	72287	63068	58293	69084	10800	21918	32801	55916	23771	63643	16953	63763	62707	59064	70880	77432	39566	59912	58987	59912	89624	59912	86010	59912	75762	72103	68746	68519	70442	24060	66717	64950	56880
Etonogestrel	117348	247327	154223	157534	306538	385669	615521	252673	142580	139660	85103	98442	239690	395753	199328	105749	313664	477125	49027	135314	112475	203580	223331	160237	208392	327404	46960	206600	90413	354441	281239	316740	94184	86792	75322	209151	295299	115538	318357	132285	186492	315680	144881	171569	161849	338616	316770	214666	69918	129180	205618	95256	334466	154193	244465	172336	243609	193095	153064	192499	308054	73952	293284	260021	265634	76191	180673	85348	298819	400325	126002	.	126002	332440	126002	239293	126002	134924	129895	114210	97554	121069	104538	89054	112953	124119
FA(12:0-NH2)	266572	64700	54461	73221	61554	56404	63415	52651	80332	66190	64781	53548	70768	54421	67826	38145	48261	70455	74813	37980	53586	49061	54517	56388	54814	114182	121321	75265	48547	59292	34713	41978	58789	64937	85901	51023	44008	109665	44867	53793	42726	49518	41350	41801	74208	48741	115354	53297	42291	85835	74146	79053	119729	71629	70890	60219	67520	129377	74741	53649	93410	54796	41255	56192	46938	148575	71165	184592	46174	46129	80547	76445	80547	80138	80547	90079	80547	75979	81093	73944	77458	79587	79463	82280	88179	84558
FA(16:1)	10461	25736	18038	5339	30012	12530	8076	5624	13842	9083	14027	14783	8701	9791	.	6528	12689	14287	8844	8347	6363	9509	9551	13332	26226	15682	7278	29168	5823	4036	6786	6634	8857	15577	5862	7330	17854	10320	31364	13052	9318	5387	11395	6937	.	9658	27672	5548	6259	3396	5229	7601	.	12014	6733	3105	2787	14772	5202	9340	7688	7727	7775	14092	16554	7415	15513	14698	4089	.	8688	7824	8688	21737	8688	22579	8688	12090	11531	10085	9768	8461	9950	9879	9391	10459
FA(18:1)@11.57	23569	14513	13953	20239	20420	65050	58211	44076	70562	19306	74319	9101	11974	32826	16995	59282	14841	16165	19925	11727	10401	40998	13162	12585	11670	11917	14046	13769	58766	26268	42450	31798	45801	12124	14063	65180	11617	49019	7174	10890	8384	37640	23235	43575	7986	5319	13454	10789	63114	18300	43698	11720	16098	14346	55524	42548	28691	9598	8781	15061	46505	48636	62135	84019	8356	9101	65951	69182	31301	39978	84091	77178	84091	9544	84091	20030	84091	10174	74437	72189	72653	61793	69000	66134	67563	61079
FA(18:1)@11.69	70841	114533	120580	58808	157506	65050	58211	44076	72756	47938	72206	78186	50627	32826	39640	56285	57930	63521	51590	44882	55051	42320	50168	70030	93685	96803	53715	107229	58362	26463	42511	30673	45728	78531	41270	48521	73248	49034	136255	56529	43948	37640	84073	42092	59374	39458	145173	35684	63939	75267	43060	65207	32287	81347	55799	42820	29862	93210	60988	84322	43902	47304	62295	84019	83741	71553	66953	73851	31301	45250	83181	63371	83181	26140	83181	18789	83181	76197	73570	72983	71573	66291	69000	66134	61540	61953
FA(20:2(OH_Ke_cyclo))	64823	52955	66557	47230	93447	47939	20888	45872	68866	79839	66190	138243	30121	21875	41600	42596	9811	.	36164	86199	114320	61905	37940	47178	35391	37893	47708	67410	37914	74462	36618	161968	22307	45779	62856	79544	56506	.	63672	28680	57892	38415	108291	102278	56169	142697	90843	45779	64783	59960	27554	69852	51700	31679	220794	39130	56964	63883	27641	47348	38374	94544	60072	48097	42436	77938	62695	17719	61394	262316	53506	38310	53506	20312	53506	42750	53506	50871	41983	219825	239126	92387	49023	97732	95841	45595
FLAVANONES(C16H14O3)	82806	119464	89800	61162	220299	110193	44761	40790	42974	21788	83353	90820	51049	49576	30371	69731	57227	82398	56080	60653	174777	75518	53366	48860	98847	115238	33271	129158	29106	52662	64661	47466	65414	130024	48402	67706	93175	271840	210030	86697	59407	37443	118675	22826	68318	99871	184648	125003	57586	82113	29941	72149	39425	82440	37860	210275	62520	135406	95045	90648	83632	105350	109836	161239	104077	85380	72815	72634	43233	42538	90376	57737	90376	78429	90376	78905	90376	94249	89364	94583	96848	101933	95191	96981	90543	93929
gamma-glutamylleucine	203555	143014	132426	106258	195128	112369	119152	114693	93535	114642	216430	155467	75111	60211	107660	136876	88507	94420	90993	83691	113581	102223	158919	240371	186346	169539	164138	126011	103767	90882	147691	131486	152002	160042	203689	170002	105098	122930	167583	123317	149513	145874	122855	113486	118478	136174	104448	90536	169892	122540	73515	162015	126542	132938	160301	96086	95476	146345	154028	149131	115323	130714	106070	164747	142227	162364	158827	430387	255290	118145	157239	218727	157239	304515	157239	306611	157239	159323	153463	138638	140044	143244	137054	138301	138060	135279
Glu-Phe	82631	71194	47854	41884	70562	43221	72047	53923	42329	52811	92269	69731	23905	22970	39591	55419	47337	46640	42980	38915	41147	36362	51083	61573	71217	56263	58600	49941	41831	47092	46857	46995	48439	55427	75460	66047	44041	45646	48156	48260	48765	53736	48169	45899	42743	57366	39900	37075	70136	57384	32426	55079	46629	51524	55407	42445	34200	44367	63265	53497	51110	41609	32217	38590	47580	71830	53682	145802	68579	38642	55390	102791	55390	.	55390	.	55390	54321	52907	52077	52864	50791	53096	45754	50201	50362
Glu-Thr-Arg	151056	186046	175069	181991	280610	154212	254378	204060	117348	175165	148184	154225	227382	226364	145492	227007	269128	223595	217095	248905	241790	315270	160649	114077	359523	144011	261664	214955	168057	160439	299027	232429	153826	238389	135812	157816	127084	152363	172045	115639	226793	220828	184206	189598	115597	179519	127797	147075	156970	67593	136332	96659	83789	195614	162365	261335	160224	141718	85574	151316	162097	175723	249193	135239	196404	98569	200769	182089	156882	154090	186541	180658	186541	.	186541	.	186541	190130	187475	183170	191373	184659	187743	182978	186454	184371
Gly-Arg-Glu@13.52	79549	68924	68377	65764	80447	92111	27248	50017	78996	75989	77067	76211	81098	67485	54187	82646	73576	76056	64879	60564	74788	61547	97256	70088	91221	102007	63713	57566	61981	66196	80417	66533	104408	113794	86896	76076	71607	78907	73134	70177	35451	59615	67501	66506	71661	69117	79370	84667	62217	58551	51390	64077	54034	59947	68033	59075	79280	76216	69793	56509	69874	70330	60360	61411	67855	76020	67384	73938	65340	62749	64411	75303	64411	74868	64411	70849	64411	67126	72271	72951	71521	70453	71800	51909	65209	67359
Gly-Arg-Glu@14.27	96084	91776	96046	73642	120653	86159	24355	56435	75706	77865	106741	101948	66683	63840	59548	94043	61300	69520	86740	65556	74055	59812	124278	85479	144657	129351	104170	76040	80072	67841	80150	60193	105711	137425	75715	54476	71359	56704	82204	73088	78168	60241	118162	60779	78326	58905	100475	81558	75938	79019	60545	92685	42785	80315	72873	63885	62638	95408	78266	68890	57816	71921	46641	72564	59204	65058	63783	61492	61791	54113	77220	61700	77220	86079	77220	60172	77220	84295	64231	82388	86288	81238	84306	73266	69190	66976
glycochenodeoxycholate@10.02	130121	71178	411612	31146	191686	51293	207653	63715	64216	58364	137186	127655	158399	270086	73826	34176	27172	228993	93115	42995	104987	36085	81184	29413	96758	49112	176382	128371	100364	140223	94487	100487	89929	33688	72157	75537	86950	32609	69481	14056	66184	57217	324864	122339	222559	423137	41236	240775	253973	150358	80614	273055	53567	62027	362178	178741	53195	72831	108687	229032	61644	114529	70982	40544	135511	53841	136651	110479	165349	105485	135340	214149	135340	222436	135340	213284	135340	141889	131214	124661	123248	129135	119562	119068	124181	123403
glycochenodeoxycholate@10.16	799708	341245	750215	34457	243975	59125	498671	104064	160694	152227	185606	329475	446242	591081	237398	100611	153649	228298	263661	44914	130125	27097	115851	112859	96464	49112	248609	389618	136072	535470	369320	467019	254884	88088	280057	450421	413717	160362	69661	28845	597746	250734	203102	67709	668434	1895781	41210	516454	885206	412668	80804	1046357	311109	211408	435104	315102	138544	95750	388622	559995	257246	197456	100098	53356	133366	256179	163185	158469	738144	343629	346185	998973	346185	10841	346185	9705	346185	340458	335107	319306	319265	319144	308320	311653	314233	314145
glycocholate@9.54	491451	218354	582985	30389	356898	186752	659187	172245	110113	96618	229038	385333	312867	1185765	49291	80868	153063	423677	115830	28298	227376	87271	148362	49469	330766	90616	191603	256829	263846	537653	246773	162553	153301	96408	269021	188797	234886	23013	97232	65844	355179	171206	1715035	433896	580910	2279790	30963	521888	734017	390505	10796	775421	203148	189511	1007227	510793	99552	111966	334987	841211	324934	523087	124897	80704	55487	129795	73191	94125	300737	385070	437814	3304956	437814	104671	437814	96571	437814	385906	420220	355651	367710	353232	352164	355781	361462	363677
glycocholate@9.62	50926	197626	99062	30389	62548	49096	59077	35209	35787	20982	230426	384972	42622	140968	50953	81559	147947	404833	111657	25609	50567	12209	138974	41691	42904	20049	169628	44792	49677	59778	44022	163207	153526	96456	22392	34360	43180	24427	28478	66678	40047	32437	148446	427821	54763	170573	28873	77129	67563	38157	10887	79929	36349	36964	1009732	70607	15611	23545	50669	109685	51397	53305	24227	80488	45425	144802	33354	21442	334807	385394	437963	3302085	437963	38861	437963	31810	437963	51383	413855	39652	39675	35352	33739	42907	42182	409234
glycocholate	61684	321205	147457	.	87966	63933	99712	248144	33485	140595	273544	582415	446662	212640	19403	98941	201705	599353	172202	.	296613	114575	190345	57933	63993	121840	241838	49670	70703	75573	38231	237570	226068	141030	338158	36067	57106	.	142019	63958	80746	48290	199092	58458	85770	228377	66103	117864	83745	59148	29839	144895	62247	52138	107837	94902	151885	47408	67790	189925	71188	68894	170578	97915	64377	27014	93437	132305	43888	39828	66764	5111155	66764	45257	66764	59117	66764	70364	78278	56425	54997	58865	48857	63125	55580	53842
Gly-Val-Arg@7.52	112012	118337	104715	99804	137803	85431	97940	103848	85171	112793	112307	105431	105483	102619	92421	105690	119661	108568	106216	117399	105726	115018	97179	113221	93066	102410	117558	93906	101531	90573	109925	114491	96280	121455	91856	101465	87068	111320	119702	105670	81981	102090	113279	91444	80167	92452	86815	73048	96679	56333	84520	122775	73953	94141	87504	111478	146732	106507	101452	99218	158617	91480	94219	95287	100201	82275	101826	126334	92614	101321	131354	107901	131354	173248	131354	197757	131354	127674	129334	136471	138104	135058	139061	137063	141023	142067
Gly-Val-Arg@8.20	122652	26914	26242	20566	36455	15554	36109	24633	47078	21196	22622	23336	31361	29539	17327	27470	28633	29983	31703	33596	31864	36144	19909	14781	29834	21720	28309	18194	20178	21699	39772	34719	26686	37241	23171	22374	21771	37251	25125	30037	18604	36719	27338	23727	14463	24304	21419	16645	19179	65674	16058	26997	16155	22924	18532	21220	25060	23145	19799	20755	41122	15772	21842	25593	27292	12259	28765	31782	24448	32011	32101	35763	32101	.	32101	.	32101	28801	25216	28273	31214	31823	27705	30765	28921	27166
His-Trp-Glu	105114	145551	103561	135979	21202	57550	129248	104590	163686	207942	87621	229156	105137	99235	53249	202405	136947	47636	55423	117577	55482	132124	19848	79738	88747	39377	155307	106226	60172	79311	152575	28814	118855	172890	169233	205145	40139	136444	158794	68995	92290	62244	42368	110879	57131	44487	49219	72023	70966	130546	49710	48774	20551	113011	32463	34837	61771	26966	14496	27556	37900	18117	25960	88393	144713	75138	35130	20838	142378	24830	111196	2402912	111196	21591	111196	20659	111196	112421	111255	112380	107676	113405	108946	109554	106213	104880
Hypoxanthine	224423	233326	186420	252306	1041374	235288	117732	239613	45328	332658	167421	224068	369032	276826	166193	164692	142755	896576	209596	360064	309623	224177	242385	207621	339054	382679	108115	135577	201757	146367	209878	272739	160653	105619	337473	106899	2745662	1112587	156338	407449	215338	201568	164034	139401	350579	1866073	431659	473354	281655	90744	114988	376096	410720	232147	289557	315497	377700	546790	790657	254686	673685	169321	2499960	226622	375580	248235	244702	440851	301318	269104	381191	317997	381191	54793	381191	53927	381191	372526	376947	384158	380130	362590	377553	370165	373981	362201
Ile-Arg-Gly	188421	213030	213754	179295	325042	136749	290659	177457	103912	180586	195206	187562	224199	214116	154263	226474	238775	236655	240206	254150	251927	278044	161940	113846	262650	155716	233627	138618	161139	153597	300535	259546	221624	310656	192656	219917	175151	342972	247446	239392	190101	311061	289216	204643	124984	212717	185716	124809	178149	104222	118854	214520	127415	206462	146039	183472	219498	229809	167228	189603	391281	133304	161461	209082	193222	118117	258506	304376	209900	309886	227784	391984	227784	.	227784	.	227784	224954	214415	213014	197443	215223	212326	209393	209411	211677
Ile-Arg-Val	58609	87673	56810	51319	69341	40049	69394	36009	39623	48932	57253	52141	65482	46064	45522	60649	67563	50081	63971	73918	65331	70373	42386	64248	57058	.	53169	51871	45864	35427	71945	56448	71320	95640	69878	60759	44139	96381	77131	90142	42003	96725	97925	56525	27338	80244	45750	54311	52538	27950	41481	56495	28187	110479	52318	76472	54664	60218	47026	71829	101919	42787	38622	60447	45223	46003	70573	120575	67627	97422	72264	239077	72264	93104	72264	96447	72264	73292	70170	65057	65860	67792	66845	65307	69888	67820
Ile-Val	6802	2045	16056	11835	33000	15777	3918	28991	7034	10528	24500	9753	11907	14054	27827	14912	4793	16590	11536	1475	9704	2666	34594	6718	13771	13278	18939	38765	7588	13828	9121	14121	6307	1646	14157	6869	26730	32157	6140	13720	8070	12762	12885	11507	10741	16602	5557	7826	11780	2549	7302	31402	7095	14608	7817	6701	12216	9247	16850	6076	6303	10981	14654	15128	3277	.	15703	.	11299	21211	13270	8657	13270	49066	13270	49059	13270	12912	13341	12026	11665	11882	11533	10955	13126	10770
Indole	9224250	4434391	6405599	5707439	7675995	6322239	5330784	6271026	6252943	6589372	7560784	7331486	5060605	4677123	5012229	6142856	4792283	4767204	6595294	4331078	5665040	5259625	5944413	6378311	7297400	6488771	6684259	5986128	5742255	4340343	7291058	5999304	4489992	4784641	7323123	6741245	6190706	6157546	6254345	6837039	6336561	6826370	8158143	8249967	6718903	7007674	5425816	5869423	7296149	5895246	5170054	7589091	6733606	6029546	5864960	6073359	4781103	6007115	7484481	6986483	6195344	6333495	5274471	5533299	5657186	5969506	5915675	5814309	7970608	5906487	6202624	6578737	6202624	4892536	6202624	5088635	6202624	6186914	6234099	6094240	6274443	6219650	6169623	6167600	6118895	6081897
indole-3-lactate	31638	42010	34464	43281	31715	35662	23727	36208	40454	45300	39347	37505	27283	23983	28072	29979	21227	32508	40011	28603	34471	27398	38591	46996	34352	34634	36647	31861	.	15255	30465	16774	38067	36974	35227	34609	62955	60351	35521	27347	40329	52181	39140	50475	32214	36753	29029	28768	25791	23753	19428	16586	23495	20456	28225	27698	24775	25374	22880	24008	31222	27515	21172	32216	38422	30580	31154	27402	28165	29772	33692	56259	33692	37916	33692	39939	33692	33294	34016	31853	31717	32238	32383	32891	30231	33928
indoleacetate	106934	94133	53495	31106	87275	75011	52680	55316	50695	79646	50090	59737	88098	106329	57420	56710	18394	23428	37852	55194	30438	42758	37003	46810	49718	50198	61459	70755	83224	62037	50555	66243	44392	45618	51880	63935	195018	330429	67532	48823	158342	269963	41551	49920	37445	42316	51530	50949	45584	27882	34326	52212	59896	49733	50835	55369	44987	58222	59329	56387	57051	62481	47843	105154	40565	44040	65921	123695	28792	48014	69377	26531	69377	54431	69377	50637	69377	74969	71712	68298	64237	68961	66379	62901	66958	70525
inosine	67018	63924	59966	41036	161459	66733	42326	35827	5694	100529	47199	34440	113455	80972	47195	48132	46752	126202	43373	44084	109971	83615	62051	51474	85218	56687	33916	36218	28203	38244	51143	65905	47178	23750	80787	30507	284898	122573	42248	94051	47259	25496	43490	26279	101151	201989	54272	79613	79243	24253	32634	94348	51280	45686	72407	45285	68349	108179	120124	73317	189652	29413	291544	60272	45577	41321	35420	163407	45811	35577	63859	114771	63859	15769	63859	13907	63859	108592	56879	30535	57004	52800	98578	98059	52283	55063
kynurenine	25648	148074	24746	26047	32079	34301	33511	23341	24062	25156	42430	45088	23383	22725	24136	29404	30046	21860	22095	19152	24021	24093	36810	35582	31721	33134	32901	25891	20547	16120	28510	19331	20527	24346	28685	25021	21219	20430	35182	28086	27922	31456	19513	20862	24729	23090	22469	21693	21245	22166	16115	17985	20475	17888	13125	16912	16729	21389	19760	16982	17404	19799	25660	24530	20147	20417	19952	17424	20127	17265	27468	24061	27468	.	27468	.	27468	28143	26938	24453	25598	25030	24381	23845	26727	26992
L-Arginine	85404	57988	81347	85876	81268	89496	118818	92703	92772	108273	54829	73360	89989	62740	.	92390	103057	109178	99116	104258	90562	120061	85044	111248	71049	67126	102974	97223	108172	69008	143150	99490	70941	72593	56077	55383	80771	112563	53596	75850	67964	79446	62099	86076	82473	92361	75552	66872	94625	71702	65119	88307	82939	89151	100372	61543	70059	61053	71650	51425	57024	54409	62859	73053	119779	59325	73421	17963	167939	80992	82756	24844	82756	51100	82756	53723	82756	72127	80281	72124	70332	73334	59524	64323	65994	68064
lenticin	52345	21123	22042	33414	59507	62622	22922	11962	182293	216745	101549	142960	91316	61317	50626	52295	10332	9809	65894	68182	72792	53209	18127	19628	53265	72738	48294	26056	75685	48874	39909	112325	.	1020	103146	99915	56639	64742	109392	131389	19941	52896	49266	57498	45022	18655	30624	59757	108031	88740	14227	7793	20765	88022	86197	76652	33410	25707	135029	78585	29831	6821	84741	45955	27320	1106	22636	32322	29016	13840	64470	52480	64470	56827	64470	55369	64470	61184	59547	54702	53805	54184	52956	54528	54851	54622
Leu-Ala-Arg	164920	181002	183188	165397	266844	119438	233905	143363	104736	151764	178168	145024	185716	178415	138895	173457	193774	204385	200297	142268	216466	151510	96862	102072	160435	137469	203685	120650	145004	124853	249608	214722	195765	283962	163676	189846	98552	221395	226165	165233	178396	272210	267726	123648	95732	185954	108028	107596	147198	87663	100685	154413	105794	202415	131175	181065	184218	8228	103052	125311	346697	83914	131322	119753	158905	110117	213844	303079	177839	174343	208565	415172	208565	.	208565	.	208565	200365	198342	191229	195808	191172	141506	192157	195901	195773
Leucylproline	84433	159404	91368	50346	88570	91653	325961	68379	109250	85873	75216	102573	60053	68469	103757	92716	74635	58103	84061	65497	81597	59567	88420	81687	106077	85448	85120	110540	89227	62026	55983	77640	74890	85363	164777	148424	123189	129538	83917	87913	67528	132794	81501	70549	60939	76641	94154	66345	87106	87435	75969	51773	87116	78951	47071	76488	87618	86769	48280	71852	91322	71481	81696	76924	100251	125634	86991	55276	45756	72978	101524	31816	101524	59256	101524	59361	101524	78413	79039	99397	73685	86982	73626	83357	85565	85143
Leu-Ile	66935	47385	121421	115555	26373	102557	32327	58774	42350	65004	64852	111911	89863	129504	119999	99187	35693	82413	37590	57616	34310	45209	32909	44716	62884	39952	56913	79519	120542	105036	104563	25685	38423	28992	148863	80582	41576	128433	107851	137589	90801	88350	38389	83454	43961	52582	16023	46766	65182	63461	36531	62738	21274	55918	20139	32167	84807	32444	18404	20096	33606	35621	59250	195864	123056	33420	28418	13578	105644	33844	79988	900700	79988	206783	79988	209989	79988	82849	77395	72793	73130	74413	68650	70785	71664	75169
LPC(15:0)	972073	565784	1100215	1113874	1344037	1027998	257780	655900	595010	750251	1911685	830280	785307	413627	360674	982704	590364	866009	775114	850313	556230	633368	610343	905355	729875	672302	1922678	1005297	492514	298341	891316	532726	1095550	2188944	948304	1134054	741585	1181336	1239060	1156028	938107	713649	1507224	821584	863359	710935	1063696	1034744	1301787	1689841	994411	1119573	551646	1369827	514851	478700	319834	470032	321604	391749	432178	442069	339745	479263	366710	494735	.	1066453	364577	306921	398650	2721041	398650	737940	398650	535462	398650	384552	351951	341882	349984	340779	347843	339903	363122	381989
LPC(16:0)@10.98	7508258	6481453	8520194	7918987	8279562	5858506	3058176	6201023	7735376	7210401	11318677	7725411	7075636	4454263	5877816	9061239	8055070	8914813	8728610	8734257	7054689	6788883	8333292	8802854	9858853	7352982	11858661	10307357	7896864	4755149	6667370	5308810	9603995	15286291	7442852	10021942	7576407	9998419	8815570	8197029	7652653	5820539	11105669	9662009	10079359	6313516	9847213	7608789	11651242	13872052	7774732	9245063	7436073	11419415	4654141	5520261	4075139	5628587	6999285	6601017	4157644	5032880	3914386	5575508	5110767	9448650	5199061	15016221	4522883	3760632	6120908	21620990	6120908	50250524	6120908	459151	6120908	5873211	5594844	5279685	5315009	5100689	5097472	5174859	5339926	5522635
LPC(16:0)@11.09	54610786	51185695	59333973	56246378	56938313	46738666	31078580	49317547	53527421	51862825	65548479	54348886	52188089	39885973	47784031	58391382	54833941	58422001	56497669	57832033	52705453	51806630	55939357	58395855	59717465	53763891	65719374	62853843	54562088	41366523	48568378	42676055	57723551	69932980	53638298	58689434	53576003	59111027	56624413	54381147	54184411	45496533	64293739	58841980	60021340	46930507	59477941	50930087	65379531	68768850	53692150	58996067	52091781	65536310	41419072	12698273	37067640	45163397	50646807	48784268	37254435	41875626	37135031	12267127	41956687	56707635	43407133	68053793	8807927	36039743	48661762	78198105	48661762	67155563	48661762	60618103	48661762	47821263	46358037	45092898	45042123	11345227	11477924	43280303	44036132	44740782
LPC(17:0)	2551001	2329928	3100800	2688325	2969914	1748204	649344	1603246	2596208	2714512	3851881	2367308	1574510	1123728	1042158	2823694	1939757	1679546	2607083	2599538	1537133	1565896	1292723	1848838	1771668	1576839	4809350	2795044	1981936	1215132	1436851	1125879	2243544	5188092	2160275	2559016	1676594	2256297	2484766	2221992	1983459	1376423	3642377	2417150	2237619	1047108	2557691	1470773	3511372	4275132	2686685	3049766	2047238	3593914	1795491	1655010	1540046	2286940	2166304	2242969	1486782	2180296	1647846	2049544	1478428	2214502	1227819	3107087	1164659	1303762	2216858	6215612	2216858	3385894	2216858	2964915	2216858	2158504	2147603	2076599	2031089	2040616	2032596	2033744	2061978	2153692
LPC(18:1)	1145807	839277	1324134	1251895	1345940	1056271	766904	1017704	1390339	1596848	1127055	1095525	1218934	858130	996496	896706	795351	836708	32044691	1170866	1083176	1192531	1233953	949291	25610692	848257	1076549	716190	1360990	745978	955628	1010871	1029842	717646	1100140	1149017	906605	998425	957274	1030065	22484738	1164033	33978340	1026680	1091457	841579	1016726	932433	29501399	628374	991517	945795	793809	947695	1001738	1064006	907451	930627	1044396	971191	796149	949704	943293	1043480	866966	839942	801499	621409	875900	1050105	1127805	598140	1127805	3294098	1127805	3032104	1127805	1122064	1086308	1072945	1098023	1060216	1045740	1121354	1180662	1131199
LPC(18:2)@10.82	5250829	4390753	8073971	7905618	6141321	4392378	2759668	6839127	5792187	8503097	8254702	5089652	5701863	3994422	5579251	5935848	4238069	5484794	6436828	7396063	6679661	7227496	6798162	6556787	4530585	5273787	11288689	8742057	8467745	5341203	5093396	4641273	6114147	5211424	5195872	4991418	6465823	6099736	5542417	5408127	7073263	6355110	11150430	9829870	7422281	5317299	5265748	4922889	9147402	8520589	6841261	8796717	7381585	6593249	4593824	5255816	4388720	4082021	5958455	4641015	3690509	3710700	3866495	5970386	3457943	4293808	4172720	6284604	4980306	5003502	4808672	4425194	4808672	5055312	4808672	5189113	4808672	4650611	4449507	4299805	4702512	4473803	4658921	4708965	4976529	5213538
LPC(18:2)@10.94	34893866	30407746	46395792	45501104	40169419	31232187	22277506	41334708	38230848	46702332	46015195	36782604	37508562	28464237	37882634	37330076	29860287	35729232	39536270	41805740	41703181	39126820	41481557	40441891	31750525	36085324	53496040	46646660	46246688	36163857	33798734	32398742	37915254	33547756	34392167	33404326	40253371	37526231	36286846	35788327	41276075	38446215	51536506	12456618	41410703	35452837	33791446	33086565	47126424	43262864	40219256	45751581	41740221	40136151	31869163	34275899	30212525	27031072	37000115	32687837	24104547	26239501	27751777	36938325	24748736	29901315	29447822	36589718	32730807	33030809	31838122	26715613	31838122	6473890	31838122	6602534	31838122	31312305	30586443	29652373	32217004	30493629	30776488	31725387	32774815	34108641
LPC(20:0)	144566	188748	239223	297819	266150	113825	32505	177326	326518	241797	234504	189317	186169	50779	130206	270278	107907	149919	347460	270602	297232	208244	136015	194665	197515	175714	377721	293979	349959	119182	91118	53340	250356	283799	350262	278269	236615	217609	237533	177823	236074	170840	427768	249203	306630	108154	309968	114267	341821	462122	171904	335467	191873	448539	254215	326602	152531	274435	225652	292047	215315	238551	181226	194780	205923	338438	234537	633960	143580	154607	391241	599974	391241	44709	391241	.	391241	389336	333875	333383	360483	359827	401189	402331	417115	399435
LPC(20:3)@11.37	5668095	7115379	6283747	4892838	7640376	3975463	1320205	4360039	6559626	5633188	7988177	6725146	3978659	2239750	3638335	5725643	3802320	3887408	6953657	5411789	4703499	3964532	5488554	6746653	7957124	6206855	7097210	6759972	6887882	3743975	3546712	3327465	7198880	12107998	5685667	6046910	5416749	6785730	6814912	6102541	4153179	3607829	10207817	7085912	7667762	3149349	8757089	4675592	8248180	10605697	5648796	7948868	5686856	7964304	3971346	5252853	5181696	6868985	7939454	8129929	5259688	7226744	5073485	7253347	5083929	8343409	5351639	8783138	4094516	4612553	7752975	10192301	7752975	12273699	7752975	12546613	7752975	7662913	7605450	7593383	7921654	8077149	7936234	8147138	8243199	8279796
LPC(20:3)@11.60	1742881	3639873	3256887	1569265	4467081	1257405	429409	1141134	1987238	1295165	3275177	2601957	1125984	643466	786369	2246658	1359601	1764000	1565912	1527927	1714254	1024442	2031448	2410196	3889310	2838967	2168861	3341924	1819775	1108553	1047678	26560463	2001715	5684798	1469993	2067928	2243350	2198109	3594831	2026226	1622054	713075	5178363	1843838	1876569	974163	4911784	30616530	3129020	5538864	1249595	2384131	1399975	3222633	1517464	1359789	1149328	3038443	2804793	3231712	1349294	2131368	2023081	3231340	2289122	3964002	2199335	4120461	907550	36241139	2755566	7471258	2755566	6079896	2755566	7006328	2755566	2969564	2784228	2766275	2989798	3175469	3189600	3010451	2976129	3243423
LPC(20:4)	14065088	11360329	13441729	10031545	11217191	9900876	5792972	9169671	9826020	8758009	12261970	11370634	9356036	10055120	9387124	11285306	11818546	10156686	12127564	12301915	8809354	9796860	11029250	10687201	13716358	10643532	9043628	11237988	8668665	7239024	8439608	9395104	10918875	14443188	12047301	13557541	10789328	11405726	8904096	9076447	11301622	8546907	12228630	9849161	10332066	10910000	12787626	12531942	10764496	11319214	8977217	11493057	8852801	9814761	6539459	8430100	7768048	7680864	8171174	8327313	8752449	11573628	5960006	8096834	7187592	9041912	9095189	7781545	8353062	8710119	10205159	14635835	10205159	3011032	10205159	3167086	10205159	9997882	9570066	9390036	10117271	9791773	9910206	10022996	10429527	10696680
LPE(18:2)@10.60	946234	1999364	2555137	2292510	1642934	1385450	1916392	656285	493344	700173	3679723	1963576	981398	412646	303634	1401203	1886337	955254	1119587	824730	722334	940704	2843072	1650923	1442215	2047826	3953606	831624	502209	285026	3241042	681866	2665979	4695569	2452825	2071408	1658069	4068617	1119552	1214862	2202462	934273	3093800	749945	2541017	2538577	1485291	3008272	2573221	3235280	924581	1074045	648981	1518460	1741246	975850	1859125	1831060	1749731	1494561	2676869	416146	1454198	387602	1692655	1613255	1392393	1538924	488519	1920638	1724701	4092408	1724701	635828	1724701	417422	1724701	1728150	1689189	1658969	1684275	1683316	1702059	1698527	1707699	1729086
LPE(18:2)@10.64	227462	122644	196096	199330	195159	175289	542076	154141	1136652	215558	2781065	1166485	198795	649573	643581	217728	418797	640269	202107	1308747	657134	166954	324145	306297	263352	173443	424727	208563	153763	431984	247284	231956	320211	651005	179350	237170	197408	277900	858306	180247	185890	206558	259258	287799	442811	163868	419686	371018	274126	485542	272452	297773	237302	335751	600960	429251	445343	128741	216293	499631	115645	83548	368091	110194	413207	108674	377574	3657001	674068	523063	538631	584302	538631	329210	538631	284529	538631	523067	463420	455390	75541	462402	63184	74684	68016	75361
LPE(18:2)@10.75	1309429	592368	1141404	1011212	1296609	1063355	455712	696505	891964	1174289	2188400	906757	1047164	512045	520763	1033182	323191	502533	1318600	1042859	534132	795019	2026306	1613068	1623614	1157163	2448358	1224145	868299	345912	1258292	707681	1933279	4176056	875333	1265536	1138476	1744859	678377	743418	975202	908909	1636680	1445937	3019518	968846	2954479	2336373	1531365	3192184	1496525	2148213	1316814	2119323	476494	351877	416246	725395	1085276	414831	79525	429097	316080	513896	334876	972020	312030	2894618	554935	436719	442902	3510283	442902	1993665	442902	1691646	442902	427955	388939	372687	304063	392839	415519	433789	471888	510533
LPE(18:2)@10.76	3567108	1689126	3214018	2836138	3883872	2564465	961418	1774696	2538421	3116455	5842755	2530017	3123983	1399842	1205941	2649868	1682458	2437669	3492398	2830583	1493815	2580772	5698046	4473924	4311994	3111600	7512748	3039531	2245739	1000999	3281936	2906249	4623549	8347511	2131343	3093896	2960769	3885730	2858035	3005146	3183336	2626751	4265644	3548860	3964152	2731614	4271534	4859269	4308902	4146361	3301690	3566551	1870639	5757649	1145326	842393	863059	143827	1738962	886242	112142	1136542	847227	996300	1015692	1546992	1054758	5493135	1341933	1087529	1154989	6796207	1154989	2184391	1154989	1886122	1154989	1130311	918666	960756	1044418	1085393	1044982	1045444	1098884	1082090
LPE(18:2)@10.79	311565	249722	571961	485784	555237	224356	957518	352746	244919	442103	533593	289361	325287	169953	316398	259261	739709	277446	379144	419633	403782	397120	462110	341080	221104	262248	617205	422144	533017	387167	260517	199558	323071	273347	300630	219927	326970	308546	266966	242596	327427	271655	625571	509928	537320	303307	305146	243236	600253	531180	314696	551382	411915	319811	388681	310643	248460	248077	499931	303141	656197	269188	339663	386224	217869	244963	186209	237473	282473	266838	294133	164189	294133	296642	294133	220502	294133	285138	275370	251382	239536	220803	214566	212558	204654	371257
LPE(18:2)@10.90	1134637	409783	2229865	1745683	2390913	716360	755062	1257166	827946	1855196	2215598	1016859	1329587	693796	1167519	993459	584837	994522	1230433	1537726	1572454	1627231	1914496	1213685	716604	919424	2638195	1696041	2168810	1669294	1062390	809971	1274709	884628	1255545	929231	1256171	1259761	852304	864919	1036796	1016209	2831371	2252752	2206934	1449731	918312	1040640	2669339	1780961	1116558	2023917	1683096	1375168	1046391	672440	833206	673562	1707313	801200	529772	502058	558397	845984	655316	852513	504254	886904	1054000	852250	496282	351784	496282	621854	496282	431597	496282	496684	422298	365277	350074	306057	306377	289397	282926	288562
MethylArachidonate	4120065	4916496	3605344	3059381	3199049	3698880	1434938	2456097	3934903	3717970	3566640	3812454	1899513	2342857	3038174	2543944	3512837	2837623	2826168	3024815	2866553	1937165	2817470	2457676	2772359	2427991	1812563	2464537	3426203	3290278	1560612	2480524	2645031	2356671	4933362	5083446	3786084	3011703	2477193	2633100	2645229	2020175	2475585	2780471	3041567	2381905	2086156	2194565	3123606	2730969	1928189	2715506	2376329	812882	3657386	4599817	6464681	4372058	3743955	5222607	4035942	7990302	4199722	4784937	4121506	3254051	4768771	1747652	3634204	5122003	7185145	790215	7185145	.	7185145	.	7185145	8013564	7782887	3124	8345390	3618500	1515130	.	.	4419406
methyllinolenate@11.72	128029	129763	167909	197484	350542	159493	80656	72563	201677	247425	258529	166678	116463	52847	130075	123807	69038	152675	105721	93459	97648	70311	309437	127487	66903	106423	182686	90261	194102	118831	80627	97641	136979	70206	201991	139659	128657	104371	78197	95362	89576	183512	228518	173246	175332	110448	81476	88129	159270	117772	74185	122911	125841	41098	227632	150034	331062	253250	260062	312874	209392	342824	203168	157251	171837	162851	119714	95794	165268	221331	369581	75588	369581	331904	369581	248572	369581	381609	400115	403506	436250	450245	487857	510875	513821	525271
methyllinolenate@11.85	19239	6430	167909	197703	355796	13767	80656	56653	3593	9297	251394	1677	107932	52847	120317	112916	18477	4653	4630	89564	126399	69745	309437	129874	70165	10937	171175	90261	193750	117058	80930	104764	135212	70206	222359	3754	6641	2875	8718	95231	89231	183512	4532	173246	5303	109933	80086	88129	9714	5940	74185	5726	125685	42134	229210	147352	10653	21464	13503	33088	22059	13554	201274	15054	3278	15449	15440	2775	171126	3716	25648	75015	25648	281635	25648	246536	25648	36035	24957	13823	23931	37861	37495	45740	42917	36072
Methyltestosterone	46783	100149	129256	29848	62440	28772	29994	45769	54039	60613	30026	66788	38765	40029	88079	60172	24606	30808	70163	69871	30010	84077	64853	51674	62053	42556	216160	293339	29835	57704	440100	50055	105325	169806	66726	68727	388642	35493	49714	57157	103784	69534	53549	1037104	299299	43721	75186	59369	361113	101309	54176	92487	824779	81584	52806	62979	78170	32539	57615	52433	61601	363220	53285	45573	75297	246549	52400	302332	39582	175114	98912	1140443	98912	2397809	98912	3567499	98912	83164	133548	30284	118429	91331	40119	87093	96310	88819
Metipranolol	354401	531984	205581	338924	130021	164527	451175	146577	143450	107435	265933	294299	119901	346740	309532	253538	106629	179659	255657	177819	236251	112200	97754	313335	160037	297747	155109	249553	284720	115691	42683	244543	121078	107511	207235	205624	318338	214601	145319	270100	149552	404958	120402	393291	274545	213727	176127	161007	462124	319187	276073	200025	612070	435944	306152	331848	84882	112649	227170	142666	92868	26772	141854	90637	143244	92189	195108	231526	262624	220885	205161	163161	205161	184281	205161	186560	205161	204897	131654	154631	154562	146215	50099	124467	119986	34404
MG(16:0)	661885	532109	541056	574667	484353	448360	346336	350275	420026	448845	372284	456861	569617	411063	347835	533905	579569	632680	398390	443849	363694	418690	417484	428815	565592	547684	535377	538029	381550	366741	357560	311955	428760	711755	458195	419444	439330	350988	486347	437870	440804	348978	309052	381293	506691	333261	478970	275424	431090	446988	227870	270877	315343	434552	206211	242184	278879	325900	274161	297158	257397	296684	242187	362615	252012	303010	265612	174130	323582	240761	408594	177729	408594	441994	408594	438061	408594	412399	398385	385149	369148	348190	339189	338286	342868	346762
MG(18:1)@11.44	186359	141333	111120	93396	167237	59879	46345	31412	157683	68773	135317	73287	69711	31137	33227	76906	240535	114403	64998	71150	39936	75005	84109	137173	333107	142058	95300	62616	62312	24916	73531	71761	285488	393335	66197	89075	51872	68039	46876	58164	77883	41906	64945	118407	132730	77761	151569	87853	247083	212560	72058	58022	41891	121558	95184	54643	72501	84029	195376	110417	122110	102584	42797	74871	55648	122539	28236	22487	57594	55646	126553	39008	126553	310925	126553	331254	126553	127533	123865	127351	129256	137192	134695	136231	143607	144223
MG(18:1)@11.51	1735540	1511187	902364	751227	1584739	604702	565337	294398	1487204	584767	1047110	697960	618298	294000	286003	681179	2499215	1206003	487503	576865	384378	642769	766640	1365505	3376108	1520745	741882	564913	540835	269072	682540	740295	2689006	3784427	665137	852859	600642	693527	507198	570670	634114	461117	620632	1155141	1454406	811922	1848773	914445	2266781	2041997	679246	574764	480769	1252678	965679	471356	725240	942364	2070360	1146952	1310021	1027165	491543	814334	662893	1285202	317904	186691	535054	589058	1055891	341042	1055891	3128506	1055891	3516183	1055891	1072306	1130047	1123481	1233468	1264103	1264136	1310836	1372984	1358881
oleamide	137415	142482	292669	135166	118138	110250	97470	87575	115735	608474	9028	102361	131614	144804	100896	182482	95689	91999	116352	75645	91712	82487	87856	101740	166452	131694	233360	110891	120705	129023	89945	77702	77429	79131	99318	88416	104762	93399	155025	99097	145908	128006	107763	19700	85916	93681	86951	94290	113289	79743	81050	82292	85638	96840	7866	94241	82908	83688	83171	97638	74724	93597	83371	81706	.	77081	97134	75989	104323	76593	187720	58508	187720	117849	187720	100765	187720	186276	175634	175820	174639	167962	164919	162136	160264	160893
OLEANANE TRITERPENOIDS (C30H46O4)@11.70	2214262	2423367	4780704	3607465	1333269	1342019	2077780	2204761	2937958	2387839	3506276	2665393	2051412	1921646	2435931	2870909	2007923	1755884	2743832	2395553	2274253	2514900	1829972	1946254	1800621	1638248	2393386	2627545	2294419	3220828	2410388	1781626	2347115	2200993	2028468	2270871	1732256	1599014	2278176	1883350	2173462	2073677	2443792	1885388	1867149	1787573	2295810	1706751	2723869	2606405	3607352	2895387	2299568	1885439	2291578	2326184	2382872	3438780	2358240	2950944	1306354	1245884	3586311	3198284	2348442	2267216	2630244	2852442	1792905	1629299	2341098	1328001	2341098	1276131	2341098	1298673	2341098	2314545	2220404	2118209	2196684	2139488	2725199	2090411	2057382	2081128
OLEANANE TRITERPENOIDS (C30H46O4)@11.58	2858770	784162	4712618	3619053	401623	1701197	753409	694819	780391	749485	3510117	788209	659848	28744	754586	812108	758277	709885	2751835	662861	2996846	2461792	600358	586043	530660	2176565	2385979	725980	665951	795348	2406641	615146	2330927	564858	639797	741098	552021	539259	539806	1882838	2179940	2075964	774903	621435	544061	2301642	688263	506608	2714851	746291	986937	831977	728636	581773	742618	734874	763792	983239	621974	2948358	1302496	378445	1166070	1109991	646267	648459	3505926	965984	500465	505304	669702	449948	669702	1275929	669702	1298673	669702	679380	633600	597122	624029	619137	2715154	606920	613360	567023
Oxymesterone@10.47	66618	148836	138698	67029	164671	56795	57457	69103	64854	90728	80289	90278	47792	16112	40041	85574	52009	87724	85823	139786	205334	56914	55435	105571	111730	88384	97506	131625	48825	72560	130672	53696	46096	106888	40673	82662	105490	40881	132086	60622	44299	108376	120588	82600	287407	306158	227534	104811	73907	193508	45898	77792	145882	173359	1158005	82911	.	38695	156569	198660	120926	99012	101688	259768	122517	392153	121155	387507	79267	228684	90771	897915	90771	9106335	90771	9091262	90771	165368	160588	153676	157150	154594	157827	162530	45540	160687
Oxymesterone@10.62	122384	136006	184546	21790	292731	103565	43527	178728	138139	96256	179103	104366	70661	55739	110291	220569	.	115840	79631	72306	401720	184384	77411	133874	111090	109824	123693	93808	100917	71584	76333	41531	43373	147181	55436	69456	147045	89954	223753	52463	117789	124049	110472	112412	271536	95913	198090	77805	98080	188054	52287	84162	251517	125149	719165	123260	98423	54119	300111	108619	104255	145897	131700	387183	122965	180871	157559	159438	106600	172163	106248	274685	106248	247661	106248	320805	106248	179437	185317	138307	170075	172601	177993	155462	138279	183845
Oxyquinoline	234680	464008	207082	251366	280483	312858	255954	224412	226288	224735	362981	386360	207811	209442	211506	249293	284475	187903	216821	177664	232484	217298	304054	335132	318805	318043	310581	226482	206611	169115	271216	196543	190623	226876	264997	227939	201627	190129	329792	272871	264700	284227	179347	197448	240552	205089	212547	226890	200691	213081	147277	171597	173346	171343	137201	171917	160379	205835	172556	182871	158346	183489	240236	228644	183405	179647	189253	164519	208131	155588	233475	213213	233475	145341	233475	163361	233475	227645	227787	233956	233709	222787	224407	207488	209188	228952
pantothenate@3.41	26380	31777	19455	26422	27997	22451	27824	14434	19745	21517	32300	39211	14859	11081	14558	21790	8817	9672	23597	19907	12326	12775	25186	24647	17429	13191	9021	13260	12514	8016	12496	20201	19994	16693	28967	22317	10848	11211	26810	8541	22416	10993	15557	23295	11353	20822	26172	35638	29632	18060	17838	24305	14881	24292	24717	21102	13773	16220	31225	30325	18238	19142	13996	15467	21192	25503	17682	28437	26159	11304	27984	61148	27984	30171	27984	30643	27984	16968	18408	17045	16953	16683	16225	14865	17566	17558
pantothenate@3.48	32952	25904	31318	31307	21195	20803	24125	25653	23096	30342	22153	26079	30059	28734	27713	25821	28424	27540	27295	22188	23405	25967	28972	20368	22417	21570	23674	31525	29980	22832	30779	25768	23679	22971	29711	24547	26083	25313	20566	25321	28974	24584	21013	26995	31200	23839	27003	24366	27014	.	28254	27488	23915	25098	28830	26660	25478	26700	23681	23804	32937	25724	31676	28138	27984	26462	28394	21924	25965	33660	28196	22756	28196	27380	28196	23150	28196	23318	28199	21653	27468	26003	22688	28089	24315	21462
PC(28:0)	108829	66140	500454	168068	849346	493729	.	85656	42112	55795	497760	143591	143913	80224	48874	115804	111180	318439	291943	108375	227003	135451	388336	129737	89360	197887	178151	93429	49584	76812	204336	.	168157	437408	350904	254847	133845	2077765	175728	251224	148453	103151	514215	47904	255371	212546	170088	304893	145182	146342	58326	145645	42667	63876	245050	2247520	300764	165786	63141	77595	342614	688847	166254	148002	90678	110175	40274	114098	110209	103114	260538	23289	260538	171156	260538	186829	260538	272600	264461	251015	255813	224947	242321	207880	229055	230814
PC(30:0)	1203404	1173536	1716047	980060	3726166	2384513	253568	564343	535942	627424	2105968	1210300	899361	498174	344586	896413	1038208	2120472	1197620	615701	914887	617318	2271839	1024138	1249882	1408558	1208344	961494	470701	424919	1253162	380134	1066116	2241556	1967624	1655693	848198	2770081	1303219	1311189	991475	594044	2141186	439428	968017	911899	1258530	1173555	1003147	1072250	543455	939347	303002	481401	1292718	2763537	1058875	1408880	512950	634328	1567198	2594741	820748	1079304	724108	811074	424086	467454	669901	752802	1418928	417793	1418928	1814196	1418928	1555876	1418928	1414949	1345073	1295239	1277714	1225450	1177630	1151367	1135333	1134334
PC(32:0)	5468681	7127871	6028243	5803692	6942387	4973760	2289052	4518314	4985482	4512408	6106489	5123497	4784556	3005827	4575545	5477650	6572231	6814380	6449143	5772752	6226901	4748042	6389528	5083586	5431794	5561115	5699766	7852280	5433766	3619365	3426174	2121594	4156804	4852614	5196695	5800682	4968679	4734152	4963450	4245693	4614387	3051211	5536372	4180322	4321799	3124053	6226035	3224157	5503654	5493012	3503922	4304458	3224635	4534752	4913969	5777470	3650502	5965455	3981511	4097423	4618478	5774136	4649397	5498861	4551875	5713619	5119829	4945836	3680898	4013354	6028430	4687639	6028430	6676502	6028430	5749557	6028430	6002601	5718580	5483293	5305589	5171675	5021739	4917120	4843816	4837557
PC(32:1)	4167264	3904562	5717239	4155022	12496727	6371169	1895727	2024216	3319869	4776729	10629167	5846945	4343088	2109207	1620277	2974586	3451844	5575396	4418685	2682623	2530265	2048245	14626555	4528932	6082995	6159745	5647728	2863815	2390723	1247639	4041705	1941294	3623181	5381580	4919334	5244179	3381759	4558467	3842292	3884567	3360957	2374604	6565533	2149377	4954666	4486436	4580450	5414439	4227364	3758924	2757625	3690830	1198714	2757501	4610043	4839685	3912488	5396443	3668865	2620308	3599930	5206797	3419838	3817833	2863168	3244352	2418428	2339638	3631760	4132423	5165731	1484588	5165731	7832704	5165731	6553471	5165731	5138324	4923011	4745971	4560740	4353216	4363096	4316065	4229984	4165150
PC(32:2)	3604414	4958698	7961872	5996382	8937337	5542397	665631	2785862	3052097	2617440	8433383	6977506	3561085	1031488	1322045	4893771	4479866	12556402	5206825	3527787	4597697	2634391	5891271	6492818	5214695	5904547	6778775	3216690	2700603	1079848	2768882	1392551	3225970	4668992	5560579	4328081	5092861	8282755	3258587	3635955	4675630	2187067	9679989	2230092	5612657	3586803	5657162	2837210	7197520	6120647	2485627	4916597	1842344	3794122	4846673	12721964	4248244	5304587	3089154	4314611	3948020	2599009	3519305	3982285	2860471	2480686	2494367	3178528	3135636	3366328	5874962	1372791	5874962	5346790	5874962	4619490	5874962	5889112	5637440	5379352	5212958	5057420	4858185	4850426	4779655	4772337
PC(33:2)	2322164	2404286	2584875	2400191	3343647	3024419	671723	1712204	1606193	1842095	3319822	2566930	1738409	1180599	886150	1890673	2583553	3819014	1557033	1668772	1523117	1153952	1286471	2148220	1526071	1876602	2379392	1847533	1336508	827438	1602167	1014425	1787933	2109779	2229696	2324356	2094644	2088869	2821897	2555468	2179265	1461525	2725866	1490859	1675205	1475914	2038455	1414884	2421038	2092505	1855836	2381663	1104108	2019732	2783582	2542126	1737871	2573009	1285293	2061424	2061496	1691562	2008831	2359243	1651569	1415997	1090558	1000631	1506179	2044177	2337353	1040364	2337353	1935122	2337353	1650756	2337353	2303097	2225629	2116777	2070903	2033332	1931606	1894582	1909919	1891387
PC(34:1)	59851124	51944736	63637088	55023559	76051664	60825941	30163554	41125591	58388078	58368941	67675111	55195675	57583809	45099170	45123237	55164126	66357280	72026661	53969914	50181929	51437917	40402423	75029692	52045463	59991193	59940523	67727003	64693753	54235304	34731991	49841020	39811360	47477765	61528475	53095009	63959878	48114759	51858090	62370833	54582508	49630614	44661475	58929133	47177621	61604774	46916505	62190053	52470645	59816951	54695665	49046808	51546623	36095472	61158040	56700992	53583715	45691012	60460087	58996293	53914015	44383545	49500100	47654083	52288955	45489702	59391351	45593557	49848037	44555907	51252229	62308833	46274340	62308833	72894030	62308833	63343909	62308833	62364793	60135530	57910954	56500433	55071203	54229333	53194397	52160036	51911771
PC(34:2)	83050401	92012287	83286077	87072343	84613178	83736720	68057819	89398779	81629687	85463276	89191317	86431002	85538610	75572507	85128428	85924260	87812004	68260046	79642583	82992075	86312999	82510369	88000215	84581830	78885824	85903670	59380115	61918227	83095642	81187635	82404716	71737563	78205090	73087969	74932021	74558538	79645868	81685743	83426561	84574066	78744987	78223563	72988132	82955243	82390576	79349416	73264807	71402826	75758016	78552792	82150548	73296398	84178780	76720191	84712445	64386070	81689455	78783618	82360316	60329165	77135420	73778495	80183689	61917347	80100863	79306754	78048177	81606516	79831956	80164697	92946535	69954389	92946535	90687905	92946535	76279488	92946535	92308667	88148547	85318758	83682439	82165669	79674271	78431237	77468771	79614511
PC(34:3)@12.91	5350647	4931418	5465461	5389757	6663808	4000047	1553361	3813477	6170134	5461147	6966457	6107917	4163563	1855218	2260605	4177906	5867782	9961893	4814483	4932991	3411081	3124313	4467591	7297244	5782950	5073310	8006008	3973653	4801433	1380491	2579276	3074516	4668132	5216361	3648253	4171531	7845067	4008677	3622350	3444873	6122281	3030799	7258798	5711764	5550211	3489961	5778877	3587446	7347821	3918953	4144974	6024563	2798391	7097183	4471133	3624955	3620499	4816664	5127767	4732175	2803053	2289458	3177427	3901303	3125873	2568172	5309442	4355173	3721902	4525940	5139836	1818948	5139836	5030199	5139836	4402314	5139836	5185622	5092026	4726485	4584620	4576925	4313084	4370221	4290472	4265383
PC(34:3)@13.02	5385650	5462431	5560441	5615574	12093815	5443756	2726693	2790842	5012717	4838721	8257147	7791893	6262721	2621130	2943500	4792773	5749271	12422528	4932169	3687721	3530255	2857829	12916212	6818566	6061197	7486189	7783963	4136474	5189948	1912888	4781542	3314044	3997022	5403436	5330322	4759752	5393409	4452522	4583041	4178024	4704917	5137963	7335422	4735793	7071629	5074811	6247022	5416142	6329122	4629837	3716857	5660385	3782026	5510142	4849836	4079047	4066524	5922052	4988061	5724915	4516959	4896642	3923822	3817526	3786809	3676675	3120335	3139485	3984968	4129576	6161995	2696879	6161995	6527777	6161995	5710303	6161995	5944381	5654355	5531502	5447189	5101759	5126717	4984602	4769813	4813626
PC(34:4)	1901234	1976589	3707044	2785011	4650769	2276041	398498	1333718	1601424	1417252	3669639	2889434	1870730	478377	737335	2119568	1761296	4370025	2348600	1647746	1828974	1456392	2938211	2839589	2350047	2499006	2771562	1279304	1289638	511319	1266522	781272	1625440	2675441	3041585	2360070	2472380	3493317	1407058	1596482	2341670	1314309	4441017	1036497	2712981	1933286	2813908	1791876	3080395	2617434	1203202	2298205	944195	1700423	2006824	3940951	1890486	2323606	1339522	1585841	2181341	1906041	1287284	1649947	1432706	899704	1242537	1545615	1375485	1566767	2580606	838079	2580606	2394679	2580606	2141986	2580606	2559631	2458325	2345075	2255769	2174589	2086702	2084275	2011902	2065004
PC(35:2)@13.54	4129133	3931578	3604349	4392728	3726316	1256818	2220477	856040	4191767	1408060	4820423	3704892	3062158	2749856	2657012	3540546	3699818	3692984	3257706	690825	3042029	3136318	2355690	3420281	2137926	3284485	4736559	3567151	3699446	2963509	978204	3244155	3486085	3082980	3257537	3271412	738141	3521659	1234325	1154100	736022	858892	3507523	3956044	3602291	3070702	2815634	2747361	4023696	3323563	1283081	3309472	704815	4718410	1210613	3768056	1163163	4291374	3433264	4228894	3918702	791281	1102897	985219	3774090	2744050	2791752	2632471	867866	1212505	3834821	2225709	3834821	3151585	3834821	3081321	3834821	3815758	3716864	3624467	3587245	3520261	3470962	3430455	3490391	3454743
PC(35:2)@13.64	5067296	5205829	5190256	5350509	5420104	4137882	1747829	4304978	4812443	5323247	6369658	4802462	3497971	2224526	3163902	4194558	4779979	5646318	4331383	4445835	3612101	3180602	2668315	3975326	3587349	4216896	7281004	5052109	4405386	2579495	3536089	2647623	3487670	4351099	3381609	3609828	4079849	3650023	5025914	4431263	4756910	3425734	5482264	4168939	4042700	2637346	3952556	2533392	5533121	4621606	5332953	4952127	3494099	5913931	5192194	4455261	4257409	4846611	4271061	4846767	4152004	4055984	4716227	5616857	3825101	3096796	3799042	3340341	3625087	4523691	4969569	2480825	4969569	4072932	4969569	3307379	4969569	5018694	4645219	4514422	4344427	4009460	4114462	4040050	4003521	3974597
PC(35:3)	513894	580974	484858	830275	743338	631340	144429	524132	819510	1102795	749016	658510	417217	201886	206693	516834	294916	443817	549731	490798	504054	442952	468914	432741	264402	388516	1256154	313921	384415	317274	365322	321409	477569	589772	421668	441751	332215	314980	367776	281993	390954	523948	619851	262781	517147	266163	340991	275902	487055	440570	631042	488551	265766	368044	558139	386213	490423	507695	369563	397887	329775	477243	544907	540443	416771	201814	284087	293000	512832	557771	630251	237158	630251	400136	630251	358526	630251	520159	492456	607427	439761	381562	409060	397982	448981	450038
PC(36:2)	92730772	106196605	106556000	102812916	105974063	84623736	52350704	96898042	96668745	97006226	112134350	108638326	98599859	64316221	86376080	97177048	88225980	107937173	103816556	96515107	96528667	89126734	98032894	99207942	101420809	107029803	105259445	99532395	104451494	77083399	86443448	71331557	90531377	89458425	77621248	76313027	88863897	88682956	96984584	90152821	95713333	83044389	102990184	91973712	98164415	75269173	89231985	71429413	98771598	94708048	90365237	98280908	85233132	99266184	100413047	95771842	85255691	92247640	95943505	99165229	81060393	82544669	88887940	100657705	80089604	79829160	91689146	93934523	85903755	90071734	104924777	71072176	104924777	98291387	104924777	86026241	104924777	107866126	100214035	96877775	94906512	95650912	91376779	89072194	88291979	90785656
PC(36:4)	10199656	16630498	23473010	30700363	22573837	13134046	5285196	29929585	24654324	27881704	26646276	22488048	21488284	7093333	21687679	23477356	13991085	28432416	25423241	28423032	34203571	26344248	20794090	22729889	15479042	21879059	43707659	30271019	30067013	13343740	14545703	9893799	15854794	16771922	15763696	14069419	22403949	14199510	19906633	15797586	26415839	20956435	36262448	25371393	23230626	12951058	23507120	11103861	25609735	27521106	21870735	29090615	28411148	30305327	25151661	25754312	22753265	22682828	23816585	27201852	19262326	20462764	19527574	29386795	16627331	16733362	25287884	25158531	17322718	21721034	26499878	12393291	26499878	20814784	26499878	18065112	26499878	26450775	25080534	24470140	23683664	23036581	22151211	21818533	21442300	21469185
PC(38:4)	60561520	49452542	54765526	47378136	43182240	40642994	28299094	42917434	45071266	36633278	45320635	45998010	44902949	39468250	41271626	50694139	46908656	40635401	49452480	51333247	42794593	42286693	47160870	47754969	56146388	44804947	35903362	43385499	37382218	33399670	36605775	34902259	46033129	54653330	47094033	47897509	46419809	43174999	42831832	40255821	47833352	36971186	43848925	43712595	40820538	41582154	54629001	45292751	44341088	47154450	38017808	44621025	42120601	43230011	32775074	36869792	35157611	39661831	43542043	40397173	46327316	46620814	33444297	37525179	42268788	42866005	47025664	39699458	37616312	38186773	49834372	43808830	49834372	49753632	49834372	44062068	49834372	49510725	47678002	42403081	41355144	44233415	43961336	42578584	42130270	38166489
PC(38:6)@13.01	5369172	4932347	8502386	8468586	6849039	5034423	2005138	6286828	7333690	6762535	7769539	6633142	5897064	2883709	5048836	6856313	3687622	5748900	7206559	7432944	7046459	6329654	6512629	6731016	5946392	5744587	8173417	7344148	5806502	3154492	4375674	3637549	5491758	6650657	6238329	7215645	6678354	5337673	5347992	4640646	8175113	5647511	10559721	6736565	7401925	5423855	7967189	5374162	7995641	8418666	.	8944795	3374977	7521698	5907071	5673444	5523176	6724585	6313594	6415958	6187960	7165230	4156563	6577613	5083139	5651512	6427756	6027427	5102480	5969087	7001582	4468441	7001582	6430702	7001582	5623145	7001582	6875887	6700845	6355832	6127100	5789139	5778078	5740026	5483769	5590377
PC(38:6)@13.17	35334550	33606315	27284945	23957526	29226728	29810817	16777296	26888339	30206377	12626164	22149994	24120573	23022716	20355990	24768181	32053769	39426855	34667479	25479393	27400224	25316985	23543301	19219607	25895707	29313021	28160715	24926149	38081509	27721385	18653381	24364272	21796812	23150202	27177420	23259675	26644379	32985561	35080026	34295643	36693575	28381328	20941529	26662855	31339244	24842180	19744876	30864054	23763895	28172155	24826926	26411919	28467696	24091393	36576743	22745389	23510990	18983906	24891582	24547181	28830552	25519210	22939968	20224374	23461585	23612500	23606129	26748956	21904696	17101941	19656996	30024906	20862457	30024906	27453110	30024906	23185125	30024906	30088222	28757138	27763433	26992384	26030815	25462277	24819607	24408915	24257958
PC(40:6)	14895203	16300939	9853053	8791679	12634397	10423706	6313801	9845308	9357216	5135252	9992419	10279161	8808173	7237752	9189364	13234105	15066719	11764437	7008005	10526293	7949263	8014860	10077551	10897918	13853337	14069402	8711152	14476477	10610629	8013468	11187116	9687271	9426204	11542524	8630265	8812469	10772030	13354614	13250946	15612709	10901026	7164619	12073928	12420544	8587345	7633618	12245190	9786609	11334223	9365879	9521446	11330552	8806855	14716444	8125756	8299254	6636699	9630947	8057239	9023638	11568176	10259297	7081307	8939889	9641502	7449533	10224521	7858680	6939248	7036479	11463523	7184775	11463523	9870934	11463523	8142137	11463523	8427446	10341602	7672537	9592248	9398803	9188932	6114573	8618731	9207313
PC(40:8)	16633765	9104257	7880176	6560062	7427545	12963563	9366909	7772373	8115784	6969550	7567373	8052216	9854346	13478075	8805405	9437165	7960652	4206609	7871917	7548590	6986513	7841863	8107319	7425725	10011539	8660068	3610781	6682868	5669962	8000853	8901432	11070959	10655197	10813340	12289501	12743658	7517273	9916859	8758234	9305764	7175794	8111832	4514951	6452618	7775080	11410983	8096420	14028419	5914533	6623947	6814483	4249475	6188343	5190570	5947782	5445128	6863949	6963813	5870184	5516497	9083000	8528898	7583018	5759713	8409986	8811923	6108269	6407254	7028566	6571250	7331339	12351426	7331339	8872451	7331339	8833201	7331339	7776622	7594145	7870749	7915388	7735705	7948082	8104906	8201366	8028704
PC(O-36:4)	10171130	16034827	16264743	11935514	10070046	7908233	6938375	10953942	9089065	9203872	10862682	13901069	9742530	6675556	10602656	9926794	10656832	7737721	13310293	15626602	11294508	11717186	7393443	11346481	11330672	9504313	10125754	9775224	7828967	6289565	6634748	5617430	6879069	9270135	8536663	10322667	11565306	9549587	9611777	8639925	12612098	8299562	16299520	10179049	11286336	8289396	11981473	8080480	11505209	14072570	12432611	19534011	10845633	8912000	9322119	10722539	10478416	12490241	14442496	12388409	10185018	12703062	8067066	10211059	8651422	10346265	12774392	9091152	7730997	8873343	13122742	12686778	13122742	11245339	13122742	9946382	13122742	12876507	12529873	12281715	12219897	11878735	11665011	11497586	11512659	11553623
Phe-Leu	1025223	257779	600953	330786	183710	273509	367050	447569	307471	274700	592300	696802	285491	296675	527958	779084	237498	440470	673321	419420	362528	264232	588055	661205	597248	441366	452366	432739	218390	156779	531284	803102	291216	143393	244661	312627	312345	424889	415242	433408	406123	476240	430389	317107	585938	220977	1021154	439294	693179	717004	451598	449710	738873	503141	516315	508879	202554	327786	577929	505979	801761	482581	254448	537892	915768	128375	486701	24254	294653	257378	460462	37770	460462	116267	460462	118373	460462	456501	456381	432163	441396	431925	422421	418920	430221	432205
Phe-Phe	9268757	5951107	6363751	4214144	2427439	3693738	4195372	3865124	4138677	3487909	5896739	7256459	3647272	3942577	5718408	8312719	5354772	9942476	7170308	7393281	3692203	3443232	5404794	6882037	6685272	4459904	5401604	4821858	3281615	2717622	7366385	7740255	4143659	3707652	4453543	5120760	4027535	6781515	5662191	5366904	5137579	4451319	4099845	4179620	4753121	2905170	5398311	4342071	4989971	6880149	4896231	4330765	4096549	5114731	3500061	4176577	2645378	3411166	3969107	6259789	6646570	4581399	3655504	6232651	11216127	6213776	4020931	1789213	4289710	3355663	5163009	41829	5163009	14687	5163009	15304	5163009	5101419	5119799	4949646	4939641	4949989	4873882	4805353	4909565	5038070
Phe-Trp	248853	195918	437322	329247	230393	302865	219440	258729	306501	339851	531067	454334	311928	321874	280128	366279	223412	287611	186602	238428	244983	257070	299208	353840	414814	359736	465772	407824	283517	140727	298302	299693	225433	202829	290699	313425	175538	340122	362676	226288	213355	255959	269950	330489	316774	215147	344863	268764	264924	324605	288243	223319	314464	340060	451320	351436	283569	323918	324064	361951	197542	222475	248871	300672	249017	246098	321290	46422	246133	257371	294565	3760	294565	12119	294565	13076	294565	293317	295068	290222	289568	283486	281254	271247	284957	280037
piperine	4369657	1752613	5852332	2417385	.	56005	1845243	2687366	.	.	6980739	2669499	414916	312420	5617538	1157860	2559073	920542	336089	762459	234649	543129	1973239	10504992	556578	2670042	1484650	578053	360892	435639	2031852	1665700	31735	232075	2013040	2206218	438548	2204571	239865	40627	93935	2319143	275089	1197445	2871194	5927748	48547	47723	4970135	2965090	881030	3713557	4072607	686993	3782345	70421	702133	180341	1758963	733448	1525536	87598	146207	784261	524641	2905609	6493931	2487328	1483053	456250	2184878	4682804	2184878	1544499	2184878	1486219	2184878	2169484	2037379	1889519	1928501	1896799	1658014	1941002	1932408	1914309
PRIMARYAMIDES(C18H37NO)	109960	96768	114812	78423	77306	69705	49856	58455	68453	115349	71509	69261	91678	61357	62841	114407	73242	81452	76882	61913	66289	.	69621	84200	109305	83400	121181	72071	73001	61815	57774	50872	61765	.	65884	.	78313	74313	81167	.	64076	55169	58108	59445	68669	56293	79025	63713	63008	69615	60557	364770	59065	66456	42689	49592	57242	68857	65777	54926	63240	64546	53629	61126	54694	63651	49378	50790	53615	50699	77152	50223	77152	.	77152	.	77152	84082	81095	81385	81597	75097	77387	74114	70784	71326
Pro-Gly-Val	307026	299435	284070	204863	16806	180379	171648	88623	166474	166142	120421	173909	190667	186984	281116	297827	331331	417611	360037	610333	178657	252154	112174	337336	317720	101940	215678	223752	154185	124083	224402	175153	148696	33984	28207	36625	19872	207693	138901	104202	204315	172635	71708	128599	49416	9114	153333	129006	57445	161720	136830	24053	183083	365758	151115	252077	124359	171991	336971	503915	349522	267398	364691	455183	474276	13610	219268	1670	225700	79345	377056	1488	377056	.	377056	.	377056	374390	363511	355301	350190	348452	334974	330728	327641	329010
proline@0.62	25057	13386	16555	22746	21287	27455	35490	24473	25307	27822	13454	18252	26776	19379	20800	26972	29404	22602	30895	31488	30083	36426	22852	28602	19481	25927	26322	31545	24669	23838	39650	30882	16340	16798	21151	15805	23211	26259	13376	15855	22171	21244	17817	24885	27498	27716	21452	17368	29312	22540	18957	20652	23263	24887	21203	20054	16783	17326	15731	13524	16253	18086	19119	21513	30628	18166	22437	3779	49768	21210	15598	6919	15598	16105	15598	374931	15598	21197	19216	20273	19735	19823	14513	18386	18695	17935
proline@0.70	298120	232401	229492	308488	316903	245355	242228	217440	184400	406791	307585	270160	230115	157502	280872	268263	177836	200639	235653	253256	212875	318221	248401	310920	211549	269760	346761	303496	282362	222248	333559	324874	301572	268167	408450	257378	261526	342127	328378	280396	167691	214790	524923	425669	258018	286893	164638	245769	291672	258407	132406	231024	231171	210880	298987	191252	375126	236017	250008	145751	274804	311223	194489	265579	252981	274829	175310	245550	316562	242192	257352	326907	257352	221150	257352	374931	257352	251880	246185	228387	278347	287015	251998	210354	275782	230117
Pyroglutamic acid	260355	361091	473963	238691	120387	117471	222311	341699	173726	480323	207658	196207	271400	285509	379339	455474	199798	142703	36581	602639	171625	181396	78942	61279	53447	42774	404537	249425	531804	249634	176092	263667	464864	571646	282893	372987	493035	569285	224597	341646	428780	598678	135412	189854	171039	147466	257160	269787	199513	92178	171183	238203	254380	108452	379679	240343	128241	200958	261919	244358	336743	235879	253370	311785	239033	473523	274090	208839	179577	492046	282640	150391	282640	230777	282640	231912	282640	277427	266511	272497	273800	260087	264423	257166	255026	253490
S-allylcysteine	2545184	3562350	3223148	2680046	3756848	2956194	2682508	2695558	2526345	2800069	2705192	2918778	2593773	2601274	2786520	3012216	2468134	2412242	2484298	1968121	2665219	2195266	2782749	1872805	1918576	2435126	2041906	2023892	1982774	1944064	1652743	2474226	1894742	1710293	2034237	1683438	2059988	1965003	1482527	1670544	1353173	1477806	2268306	1595060	1744070	2004625	2173578	1692776	2336810	1463547	1906455	411146	2438268	2028631	1779254	2323557	2532426	1915634	2117593	2552488	2236275	2233110	2349922	2022211	1694191	1503065	1830936	624406	1750267	2041510	1571161	193929	1571161	1007124	1571161	792703	1571161	1536066	1393056	1327838	1241651	1238685	1169708	1117395	1152313	1148764
Ser-Arg-Ile@7.70	250902	236551	232233	233438	404891	200442	340359	263159	132648	199284	193779	233937	285143	302943	213901	270878	320099	329753	263902	318323	263380	358084	207193	146283	254372	237849	315236	245268	235944	237595	357385	286959	232781	281045	211132	194047	156645	273927	239102	213672	267650	333248	203320	228235	233213	253434	260689	202760	183558	135979	180338	256861	160389	250368	200993	306686	273092	252435	226906	223294	425207	214440	260090	212571	291588	160180	302889	289762	233919	264322	253553	320537	253553	13716	253553	13762	253553	241019	242312	237610	241622	269641	231417	235075	234280	230754
Ser-Arg-Ile@8.21	75840	72717	79539	71250	120801	66181	110696	73938	52363	65408	63575	65967	86396	88847	65031	87103	98420	94382	84765	96334	82203	121256	62048	40605	86796	71999	97527	74762	70563	65603	123834	102717	66238	88327	60213	62389	55020	88579	78972	62946	73722	98585	63545	68603	50601	78303	67379	61808	65082	36565	46700	68989	44748	86559	57771	97260	77641	68414	59840	64503	105899	64432	77045	66063	80410	45157	82205	82684	61859	74499	151711	97977	151711	.	151711	.	151711	137833	138172	141058	143009	147367	133859	137965	135451	139905
Ser-Arg-Ile@8.36	27516	28421	31122	22201	46591	23897	38675	30158	19595	22033	24874	24815	36793	29839	28970	30347	35346	33676	32128	37098	28843	38947	23791	19360	31898	25240	37972	29270	23200	23466	46794	31865	24564	33014	25089	21096	18097	28113	28589	24547	26623	37657	21559	25019	20215	24554	29173	19666	21109	16189	21443	68989	18483	28373	21278	35609	29085	26423	22001	25119	43677	24633	27790	24206	28275	16406	31782	27856	27261	28007	30520	36442	30520	.	30520	.	30520	28840	28923	27623	26705	27572	26322	26964	25909	26498
Ser-Val-Arg@7.08	555418	584580	573165	526427	984415	493865	819274	555461	365458	475903	437239	512027	713456	754852	456730	657079	781694	804359	650938	757318	651626	890246	462146	377271	693072	535342	778903	612488	380058	515443	846531	723195	501734	682521	290437	495846	401954	574735	570554	469875	778065	762164	523375	488994	465690	548044	490365	446731	462336	259964	420609	360921	329914	529944	461226	683301	555048	489485	431264	451506	754462	477829	687984	463197	704528	338224	631663	573812	535591	611426	580072	646464	580072	8280	580072	7890	580072	585535	563981	584127	586835	573608	570777	575849	574448	579482
Ser-Val-Arg@7.70	36762	36777	31704	32717	58548	33379	49439	36163	28353	29405	30267	30978	40627	39413	30698	42778	46979	46570	41485	46538	45498	56737	28456	26123	40508	30700	45353	36311	32628	33503	54571	44010	30310	44969	27404	30115	26718	35744	35223	29360	34642	44038	31816	31949	25648	29269	24253	103850	30018	20385	27050	29520	22610	32648	27497	41851	33350	29832	25809	30557	41259	29135	41411	26002	31042	20698	36586	34354	31841	39283	35673	43293	35673	9792	35673	.	35673	36218	36993	34933	36307	35173	35864	37817	34791	38313
SM(d35:1)@13.14	282226	392123	351209	328952	419605	307333	425996	199518	214083	291102	286872	275713	164957	90708	138653	167209	161893	172661	221692	195383	193531	202189	232176	224160	216617	242345	383256	244553	144026	128360	184655	136331	204296	240546	126264	156552	186649	135737	376767	267321	198515	142121	236339	149014	215423	128505	248022	127048	265281	266096	169120	214398	139236	175373	168669	130021	250625	274377	157217	191883	202763	250190	180265	266934	122899	149762	68757	85664	191994	208589	305277	222675	305277	259653	305277	230800	305277	292504	281592	281836	268586	262383	261599	244207	248847	267914
SM(d35:1)@13.22	526398	622903	527079	600298	443470	486623	329413	430964	374147	447611	381900	387909	415154	316861	399257	323967	315531	171024	414979	368595	316555	381996	230894	341504	298541	345445	415111	317164	382082	374466	312525	268156	279370	269763	215312	221058	261808	216703	488206	448292	270954	256460	168901	213109	257625	193677	276863	231730	265586	364721	336892	209293	243737	223459	251528	204419	374995	360698	242593	244237	344504	333559	461374	412568	342390	300133	181092	256391	289887	346231	470859	521702	470859	381048	470859	323652	470859	453029	429034	413470	427268	423253	428950	421565	426447	421678
SM(d36:2)	12417626	12133759	14198728	9541942	8365758	6990321	5367673	7385315	7038377	6232124	10113571	10717779	8400618	6003151	7950528	8705069	15574199	11459098	9964223	9142382	7158251	6313988	8391502	11911243	14947754	12767702	10985926	14594315	9118809	5358786	7175374	5635636	6053624	9286364	5335190	8081941	9016888	7629614	10230272	7666755	9559947	5056143	8355003	5921675	9633014	5571885	10432838	5906651	13027026	13453746	10222069	12974496	5459397	7198618	5475300	5941465	6464500	10337437	9799073	9108943	6592927	6439775	6029080	9652735	7293993	9239972	7437530	7116710	5599419	6807153	11718459	10355355	11718459	10531925	11718459	9166313	11718459	11710698	11297339	11007196	10842423	10656138	10414854	10332196	10229348	10223841
SM(d36:3)	2183067	1890608	2233983	1532642	1180594	974154	597437	1155902	1383401	998203	1554493	2034089	1387421	635658	1069475	1215736	2480081	2135082	1964782	1498504	989476	1060918	770678	1872242	2506467	1928837	2261246	2883341	1687440	498931	795684	802611	861469	1045034	654131	1213294	1570404	1032520	1200779	885038	1699827	656599	1553825	937866	1589148	686907	1432819	685797	2185360	1965910	1189704	1555598	865007	1267957	935817	1111547	604840	1122589	1214578	1371909	701102	810471	715512	1568505	482506	827150	1120348	1111011	754743	955476	1817987	1194577	1817987	1237330	1817987	1088970	1817987	1858592	1671045	1614859	1586496	1546687	1496181	1451244	1467518	1442569
SM(d40:1)	7730128	8371877	7652673	8482872	7168396	3534521	1744733	4239292	4778076	4106122	5412734	5434497	5971876	2634141	4174394	6532380	6298137	7529355	6341195	5567720	5871785	4405626	4570703	5444834	5364224	6493528	5265655	5833630	4513735	2541161	1584547	1163395	2271207	3444394	3279366	3241694	3732306	2262460	3535327	3427242	3791881	1932865	3660232	2345931	3957399	1769946	5082696	1983739	5250879	4511266	1788712	3023012	2434281	5939890	3522816	3861658	2335798	4144910	3531854	3827149	4632616	4026554	4617409	4751412	4851229	4259145	3771127	4582334	2401016	3554100	5467982	5323003	5467982	6763680	5467982	5885124	5467982	5546127	5002153	4357376	4953177	4656958	4632959	4488302	4533289	4540087
SM(d40:2)	4670000	6159174	16488003	15641213	3599316	2543416	5306925	11443524	11529276	9147415	2410809	2427398	12313442	6959413	10554792	13375257	4305607	17205254	13525511	12150309	2777207	1946863	2027630	3171720	5413588	3455030	11260263	14788392	11363995	6196586	1767058	5235889	2200500	3133324	8734949	10147186	2513830	1964229	3151667	2917095	2294260	1309641	2463563	8574607	2347552	1371423	3728249	6600866	3130942	17004919	8938098	2154781	1314648	13483602	7778902	8975004	1395764	12144936	10158508	10111012	2311170	2510233	8975497	11586229	1968792	2056156	9744728	10587127	8249264	9114735	2996969	3318087	2996969	3484627	2996969	2846798	2996969	14948742	2803801	2552557	13796758	2718123	2653803	2508649	2438861	2788119
sn-glycero-3-phosphocholine	476289	597783	664327	525945	717150	578626	247885	529984	616062	567758	591190	587432	300383	479097	550091	364900	522834	322470	475036	351494	446331	385178	399613	247934	244736	274569	490141	357490	596462	675171	334241	435322	629643	502132	539901	387294	410129	523434	366101	406232	282507	348409	415621	503485	473388	260502	285169	242192	374615	393746	279071	294949	332684	135972	839589	755960	868640	622684	523363	534907	481054	1034069	544334	712997	719823	879271	601743	498500	594596	944532	832155	396465	832155	886556	832155	1043095	832155	865172	861609	941663	1012527	1096035	1110056	1937332	1340003	1285261
Spectinomycin	44404	42279	30372	47805	24265	29892	43534	47008	.	33812	28172	23738	48085	171321	37013	44071	28314	20289	39444	40389	31365	38113	25244	27647	42322	40060	30380	43413	36571	38134	35630	37100	30884	30519	39300	176534	38999	32977	27916	41550	46686	35004	23310	23569	26314	23395	30075	35205	.	19622	32880	28389	26246	35658	20870	23297	34367	36096	33226	34947	16326	24741	26271	37925	31357	26822	23101	33111	40860	25611	23715	23446	23715	37453	23715	41919	23715	23956	26539	25494	24558	23930	24571	21734	21415	21164
sphinganine (C16)	9279	11655	10366	11002	9891	9599	10104	11506	13019	15922	10285	10756	10088	9958	10277	10248	9716	10755	9887	10210	8010	10728	11262	10834	9282	10433	10002	10716	15461	10793	10471	8731	10866	12365	10310	10867	11020	10271	11376	10979	9796	10007	10309	10109	12793	11112	12195	11628	11278	13432	12009	11055	11847	10442	18267	11256	11495	13797	13457	12460	12237	14092	10711	11854	10041	14119	16973	11315	11892	12092	10702	11413	10702	16302	10702	25019	10702	9367	11007	10513	11088	11344	13374	9999	12074	11209
sphingosine (C18)	38015	67247	32142	27330	12110	15645	14019	12590	26137	20506	21927	42295	31752	14707	12728	28642	35482	22759	29318	41011	26117	46843	11789	34668	60966	29995	48153	35438	18955	12609	30677	14876	36926	84933	12861	21437	14486	16910	19538	14587	30009	15990	16693	24296	27882	11597	37722	19617	35140	79173	26111	13121	22811	23371	21297	17933	26054	27736	25086	31634	20701	15137	20952	28382	37559	25521	11237	41685	25890	10296	36095	63144	36095	5091	36095	14726	36095	36889	35115	32230	33659	33358	29395	31156	28288	31710
sphingosine-1P (C18)	1181100	1034155	1060623	916175	737390	842963	876549	881308	917456	813604	987569	1023701	929466	858948	757984	957418	1038851	705673	904316	844700	915876	988682	793039	1082748	1160694	1026681	948915	858950	819003	726746	1044933	962637	912983	1069309	652146	767602	804212	659965	1001888	871922	912541	834950	983664	848002	995494	704501	924125	788439	962983	1109838	734679	701927	944411	904619	1023606	1110900	689065	830068	877806	1072241	1070168	830298	855660	843151	1091247	1031919	1105543	1824003	980125	774735	1135223	607229	1135223	574469	1135223	522359	1135223	1117302	1153011	1081562	1093778	1061932	1030726	1034334	1020427	1029991
Thr-Ala-Arg	604503	621706	568205	583800	1033333	500657	861300	598472	401705	495009	518328	545701	717428	777784	472789	704889	826382	914951	662952	774432	685756	938672	507680	416758	808426	571336	887465	705509	525918	533330	832404	799658	584270	766452	439163	616544	426677	566414	590696	455923	1004331	726993	533634	489562	434608	580811	477646	463568	504611	229124	425525	426636	305780	552325	467796	746355	559760	450585	382310	476851	697163	549738	740885	495078	745231	297480	632042	537362	505568	566458	625392	638554	625392	.	625392	4954	625392	626395	581587	593265	581950	620164	578037	569005	606866	580568
thyroxine	124358	177100	118934	102896	107182	117632	108083	128369	99036	110220	122334	121308	137492	138192	110414	86639	197602	210279	154598	177418	123328	122443	113527	130430	115665	111113	85046	108462	137506	143125	107191	104987	55998	63438	123189	120825	114731	133770	153433	165190	77002	83773	117640	111815	148641	142609	123139	116517	125102	113583	129402	135003	126808	138640	157623	148648	88105	90371	159193	152862	107564	133705	124016	99155	133879	111753	123811	150369	126346	105348	132456	187026	132456	120654	132456	121551	132456	132766	126070	123277	124418	124718	122269	123808	125171	126614
tris(2-butoxyethyl)phosphate	115933	29860	35778	55594	30005	34211	33072	126348	53783	37134	51800	306163	25921	22213	31418	51805	28590	45238	29582	56419	34073	25781	49174	60212	28475	28484	114229	40862	32350	41043	21471	30652	29966	94090	30397	31025	44415	38185	68101	49649	51086	40122	37379	30017	31390	276054	44538	36097	33974	50561	29554	46610	40146	30909	29660	48392	30185	26605	40469	30872	24624	32030	30484	36688	35819	.	64311	32392	35194	60106	348546	491839	348546	665582	348546	365332	348546	336790	328699	311816	312106	310745	296923	305217	298169	309872
tryptophan	3676218	1442900	2063785	1641142	2715850	1947176	1467644	1847607	1915033	2066401	2717514	2508946	1342853	1165741	1273856	1830967	1207585	1206446	2049669	1030107	1613494	1431605	1745823	1935932	2381978	1926403	2041988	1722240	1638368	1012028	2404807	1750845	1077896	1186765	2427877	2137869	1801828	1806233	1884745	2142617	1908352	2219019	2835304	2971000	2142741	2266743	1527717	1742111	2436810	1736468	1372155	2574574	2148301	1776579	1628348	1785238	1193557	1727277	2416689	2177456	1837578	1896305	1374080	1492666	1592524	1754765	1728647	1653855	2783087	1672416	1933473	2036651	1933473	1276154	1933473	1357657	1933473	1895319	1902090	1801321	1823051	1842553	1787676	1798451	1807255	1784566
urobilinogen	46457	56697	88886	233263	4996	7985	24984	44128	8677	.	13028	62233	17822	90967	18782	11889	.	.	7899	.	38632	17437	75138	67182	35301	36605	33189	56646	33818	36907	18267	33392	31882	122921	41516	44132	48229	35115	5901	18928	11320	48068	39854	100232	57410	29938	28008	11183	33784	78816	8302	6651	44270	113746	23014	12168	43817	473609	18378	14277	47135	7933	26839	31825	20873	74132	50570	72380	49003	55146	33890	14862	33890	113865	33890	118405	33890	35084	30340	36167	34575	40335	40090	35723	39693	41518
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Feature	quantitated m/z	retention time	Type	Merged Idx	Index	Derivations	Derived Molecular Mass	Charge Carrier	Adduct/NL	Match Replicate	Ms_Ms ID?	Formula	Compound Mass	CompoundRT	DeltaRT	Delta Mass	IS	super_class	main_class	sub_class	refmet	hmdb	cas	kegg	chebi	pubchem	Metlin	lipidmaps_id	inchi_key
sn-Glycero-3-phosphocholine @10.89	Glycerophosphocholine	258.110076	10.894	+/UA	3379	2883		-	-	-	0	X	C8H20NO6P	257.1028								58812	HMDB0000086
sn-Glycero-3-phosphocholine @11.05	Glycerophosphocholine	258.110076	11.046	+/UA	4165	3669		-	-	-	0	X	C8H20NO6P	257.1028								58812	HMDB0000086
sn-Glycero-3-phosphocholine @11.16	Glycerophosphocholine	258.110076	11.161	+/UA	4366	3870		-	-	-	0	X	C8H20NO6P	257.1028								58812	HMDB0000086
sn-Glycero-3-phosphocholine @11.48	Glycerophosphocholine	258.110076	11.475	+/UA	4390	3894		-	-	-	0	X	C8H20NO6P	257.1028								58812	HMDB0000086
13-Docosenamide	13Z-docosenamide	338.341776	11.564	+/UA	3444	2948		-	-	-	0	X	C22H43NO	337.3345												CHEBI:142245
19R-Hydroxy-PGE2	19-Hydroxy-PGE2	369.227176	8.896	+/UA	2467	1971		-	-	-	0	X	C20H32O6	368.2199								2391	HMDB0001908
1-Acetylindole	1-Acetylindole	160.075676	5.483	+/PI	105	105	[159.0684 + 1.007276]	159.0684	H	-	0	X	C10H9NO	159.0684													68470
1-hexadecyl-2-ethyl-sn-glycero-3-phosphocholine	1-hexadecyl-2-ethyl-sn-glycero-3-phosphocholine	510.391776	11.713	+/UA	4399	3903		-	-	-	0	X	C26H56NO6P	509.3845													24779410
1H-Indole-4-carbaldehyde	1H-Indole-4-carbaldehyde	146.060076	3.668	+/PI	68	68	[145.0528 + 1.007276]	145.0528	H	-	0	X	C9H7NO	145.0527													333703
1-O-Hexadecyl-2-O-dihomogammalinolenoylglycero-3-phosphocholine@13.85	1-O-Hexadecyl-2-O-dihomogammalinolenoylglycero-3-phosphocholine	770.605776	13.85	+/PI	438	438	[769.5985 + 1.007276]	769.5985	H	-	0	X	C44H84NO7P	769.5985									HMDB0039527
1-O-Hexadecyl-2-O-dihomogammalinolenoylglycero-3-phosphocholine@14.38	1-O-Hexadecyl-2-O-dihomogammalinolenoylglycero-3-phosphocholine	770.605776	14.378	+/UA	5749	5253		-	-	-	0	X	C44H84NO7P	169.5985									HMDB0039527
1-O-Hexadecyl-2-O-dihomogammalinolenoylglycero-3-phosphocholine@15.12	1-O-Hexadecyl-2-O-dihomogammalinolenoylglycero-3-phosphocholine	770.605776	15.123	+/UA	5884	5388		-	-	-	0	X	C44H84NO7P	769.5985									HMDB0039527
25-hydroxy-cholesterol	UNK_384.3398@12.376	385.346876	12.376	+/UA	5097	4601	384.339600 + 1.007276	384.3396	H	-	1		C27H44O	384.33922	12.34	0.036	0.00038		Sterol Lipids	Sterols	Oxysterols	34378	HMDB0006247	2140-46-7	C15519	37616	65094			INBGSXNNRGWLJU-ZHHJOTBYSA-N
2-acetylpyrrolidine@4.00	UNK_113.084@4.003	114.091276	4.003	+/UA	878	382	113.084000 + 1.007276	113.084	H	-	1		C6H11NO	113.08406	4.09	-0.087	-6.00E-05		Organoheterocyclic compounds	Pyrroles and derivatives	Pyrrolidines		HMDB0037293	60026-20-2			550747			FYCFJMPASVKULQ-UHFFFAOYSA-N
2-acetylpyrrolidine@4.14	UNK_113.0843@4.137	114.091676	4.137	+/PI	88	88	[113.0844 + 1.007276]	113.0844	H	-	1		C6H11NO	113.08406	4.09	0.047	0.00034		Organoheterocyclic compounds	Pyrroles and derivatives	Pyrrolidines		HMDB0037293	60026-20-2			550747			FYCFJMPASVKULQ-UHFFFAOYSA-N
2-Aminoacetophenone	2-Aminoacetophenone	136.075676	2.706	+/PI	52	52	[135.0684 + 1.007276]	135.0684	H	-	0	X	C8H9NO	135.0684									HMDB0032628
2-O-(5_8_11_14_17-Eicosapentaenoyl)-1-O-hexadecylglycero-3-phosphocholine	2-O-(5_8_11_14_17-Eicosapentaenoyl)-1-O-hexadecylglycero-3-phosphocholine	766.574476	13.496	+/UA	5425	4929		-	-	-	0	X	C44H80NO7P	765.5672									HMDB0039528
3-AMINO-2-NAPHTHOIC ACID	3-AMINO-2-NAPHTHOICACID	188.070576	3.668	+/PI	67	67	[187.0633 + 1.007276]	187.0633	H	-	0	X	C11H9NO2	187.0633													22244
4-Coumarylalcohol	4-Coumarylalcohol	151.075376	6.83	+/PI	150	150	[150.0681 + 1.007276]	150.0681	H	-	0	X	C9H10O2	150.06808								38381	HMDB0003654
5-Hydroxyindole acetic acid	5-Hydroxyindoleaceticacid	192.065476	2.707	+/PI	53	53	[191.0582 + 1.007276]	191.0582	H	-	0	X	C10H9NO3	191.0582								37412	HMDB0000763
6-methoxyquinoline	6-methoxyquinoline	160.075676	2.433	+/UA	670	174		-	-	-	0	X	C10H9NO	159.0684								66130				CHEBI:72822
8-methoxy-4a-methyl-3_4_9_10-tetrahydrophenanthren-2-one	8-methoxy-4a-methyl-3_4_9_10-tetrahydrophenanthren-2-one	243.137976	9.635	+/UA	3070	2574		-	-	-	0	X	C16H18O2	242.13068													259197
9Z_11E_13E-Octadecatrienoicacid_ethylester	9Z_11E_13E-Octadecatrienoicacid_ethylester	307.263176	11.591	+/PI	271	271	[306.2559 + 1.007276]	306.2559	H	-	0	X	C20H34O2	306.2559													12430060
Ala-Arg-Ala@6.85	AlaArgAla	317.193176	6.849	+/UA	1508	1012		-	-	-	0	X	C12H24N6O4	316.185904								79076						METLIN:21376
Ala-Arg-Ala@7.50	AlaArgAla	317.193176	7.499	+/UA	1650	1154		-	-	-	0	X	C12H24N6O4	316.185904								79076						METLIN:21376
Ala-Glu-Arg	AlaGluArg	375.198676	7.073	+/UA	1580	1084		-	-	-	0	X	C14H26N6O6	374.191384								79177						METLIN:16402
alpha-tocopherol	UNK_430.3805@13.308	431.387776	13.308	+/UA	5422	4926	430.380500 + 1.007276	430.3805	H	-	1		C29H50O2	430.3814	13.3	0.008	-0.0009		Prenol Lipids	Quinones and hydroquinones	Tocopherols	71847	HMDB0001893	59-02-9	C02477	18145	14985			GVJHHUAWPYXKBD-IEOSBIPESA-N
Alprenolol@8.58	Alprenolol	250.180176	8.581	+/UA	1885	1389		-	-	-	0	X	C15H23NO2	249.1729								43142	HMDB0015004
Alprenolol@11.53	Alprenolol	250.180176	11.531	+/UA	3491	2995		-	-	-	0	X	C15H23NO2	249.1729								43142	HMDB0015004
Alprenolol@11.60	Alprenolol	250.180176	11.603	+/UA	3634	3138		-	-	-	0	X	C15H23NO2	249.1729									HMDB0015004
Aniline	Aniline	94.065176	2.706	+/UA	679	183		-	-	-	0	X	C6H7N	93.0578								38235	HMDB0003012
Arg-Asp-Gly	ArgAspGly	347.167376	5.77	+/UA	1210	714		-	-	-	0	X	C12H22N6O6	346.160084								79523						METLIN:21181
Arg-Asp-Ser	ArgAspSer	377.177876	5.48	+/UA	1122	626		-	-	-	0	X	C13H24N6O7	376.170649								79531						METLIN:18236
Arg-Met-Gly	ArgMetGly	363.180876	13.523	+/UA	5500	5004		-	-	-	0	X	C13H26N6O4S	362.173626								79703						METLIN:22021
Arg-Thr-Gly	ArgThrGly	333.188076	5.797	+/UA	1209	713		-	-	-	0	X	C12H24N6O5	332.180819								79783						METLIN:19153
Asp-Phe	Asp-Phe	281.113176	3.834	+/PI	82	82	[280.1059 + 1.007276]	280.1059	H	-	0	X	C13H16N2O5	280.105923								78729						METLIN:23805
benzylbutylphthalate	BENZYLBUTYLPHTHALATE	313.143476	10.228	+/UA	3766	3270	312.136200 + 1.007276	312.1362	H	-	1	X	C19H20O4	312.13616	10.17	0.058	4.00E-05		Benzenoids	Benzoic acids	Benzoic acid esters			85-68-7	C14211	34595	2347			IRIAEXORFWYRCZ-UHFFFAOYSA-N
bilirubin	UNK_584.265@8.079	585.272476	8.079	+/PI	175	175	[584.2652 + 1.007276]	584.2652	H	-	1		C33H36N4O6	584.26348	7.9	0.179	0.00172		Organoheterocyclic compounds	Tetrapyrroles and derivatives	Tetrapyrroles	37047	HMDB0000054	635-65-4	C00486	16990	5280352			BPYKTIZUTYGOLE-IFADSCNNSA-N
biliverdin	UNK_582.2487@9.2	583.256376	9.2	+/PI	213	213	[582.2491 + 1.007276]	582.2491	H	-	1		C33H34N4O6	582.24783	9.12	0.08	0.00127		Organoheterocyclic compounds	Bilirubins	Bilirubins	50741	HMDB0001008	114-25-0	C00500	17033	5280353			QBUVFDKTZJNUPP-BBROENKCSA-N
C19 STEROIDS (ANDROGENS) AND DERIVATIVES (C21H32O2)	C19STEROIDS(ANDROGENS)ANDDERIVATIVES(C21H32O2)	317.247476	11.007	+/UA	4192	3696		-	-	-	0	X	C21H32O2	316.2402															ST0202-C21H32O2
C19 STEROIDS(ANDROGENS)AND DERIVATIVES (C21H32O2)	C19STEROIDS(ANDROGENS)ANDDERIVATIVES(C21H32O2)	317.247476	11.94	+/UA	4715	4219		-	-	-	0	X	C21H32O2	316.2402															ST0202-C21H32O2
C21 STEROIDS AND DERIVATIVES(C21H30O4)	C21STEROIDS(GLUCO/MINERALOCORTICOIDS_PROGESTOGINS)ANDDERIVATIVES(C21H30O4)	347.221676	7.872	+/UA	1711	1215		-	-	-	0	X	C21H30O4	346.2144															ST0203-C21H30O4
C21STEROIDS(GLUCO/MINERALOCORTICOIDS_PROGESTOGINS)ANDDERIVATIVES(C21H30O2)	C21STEROIDS(GLUCO/MINERALOCORTICOIDS_PROGESTOGINS)ANDDERIVATIVES(C21H30O2)	315.231876	11.722	+/UA	3421	2925		-	-	-	0	X	C21H30O2	314.2246															ST0203-C21H30O2
C24 BILEACIDS AND DERIVATIVES(C24H40O4)	C24BILEACIDS_ALCOHOLS_ANDDERIVATIVES(C24H40O4)	393.299976	11.13	+/UA	1988	1492		-	-	-	0	X	C24H40O4	392.2927															ST0401-C24H40O4
C24 BILEACIDS_ALCOHOLS_AND DERIVATIVES (C24H42O4)	C24BILEACIDS_ALCOHOLS_ANDDERIVATIVES(C24H42O4)	395.315576	11.926	+/UA	4578	4082		-	-	-	0	X	C24H42O4	394.3083															ST0401-C24H42O4
Car(10:0)	DECANOYLCARNITINE	316.248276	8.209	+/UA	1784	1288	315.241000 + 1.007276	315.241	H	-	1	X	C17H33NO4	315.24096	8.074	0.135	4.00E-05		Fatty acyls	Fatty esters	Acyl carnitines	11953821	HMDB0000651	1492-27-9		68830	10245190			LZOSYCMHQXPBFU-UHFFFAOYSA-N
Car(10:1)@7.59	UNK_313.2259@7.591	314.233076	7.591	+/UA	1628	1132	313.225800 + 1.007276	313.2258	H	-	1		C17H31NO4	313.22531	7.603	-0.012	0.00049		Fatty acyls	Fatty esters	Acyl carnitines	66215
Car(10:1)@7.73	UNK_313.2259@7.728	314.233076	7.728	+/UA	1691	1195	313.225800 + 1.007276	313.2258	H	-	1		C17H31NO4	313.22531	7.603	0.125	0.00049		Fatty acyls	Fatty esters	Acyl carnitines	66215
Car(11:0)	UNK_329.257@8.553	330.264076	8.553	+/UA	1873	1377	329.256800 + 1.007276	329.2568	H	-	1		C18H35NO4	329.25661	8.417	0.136	0.00019		Fatty acyls	Fatty esters	Acyl carnitines		HMDB0013321
Car(12:0)@9.00	DODECANOYLCARNITINE	344.279576	9.001	+/UA	2743	2247	343.272300 + 1.007276	343.2723	H	-	1	X	C19H37NO4	343.27226	8.97	0.031	4.00E-05		Fatty acyls	Fatty esters	Acyl carnitines	168381	HMDB0002250	25518-54-1		77086	168381			FUJLYHJROOYKRA-QGZVFWFLSA-N
Car(12:0)@9.12	DODECANOYLCARNITINE	344.279576	9.115	+/UA	2392	1896	343.272300 + 1.007276	343.2723	H	-	1	X	C19H37NO4	343.27226	8.97	0.145	4.00E-05		Fatty acyls	Fatty esters	Acyl carnitines	168381	HMDB0002250	25518-54-1		77086	168381			FUJLYHJROOYKRA-QGZVFWFLSA-N
Car(12:1)	UNK_341.257@8.734	342.264176	8.734	+/UA	2390	1894	341.256900 + 1.007276	341.2569	H	-	1		C19H35NO4	341.25661	8.568	0.166	0.00029		Fatty acyls	Fatty esters	Acyl carnitines	42298	HMDB0013326				53481671		LMFA07070024*	JEOZLTJHDSKQIT-KRWDZBQOSA-N
Car(14:0)	UNK_371.304@9.761	372.311176	9.761	+/UA	2397	1901	371.303900 + 1.007276	371.3039	H	-	1		C21H41NO4	371.30356	9.6	0.161	0.00034		Fatty acyls	Fatty esters	Acyl carnitines	53477791	HMDB0005066	25597-07-03		84634	53477791			PSHXNVGSVNEJBD-LJQANCHMSA-N
Car(14:2)	UNK_367.2726@9.08	368.279776	9.08	+/UA	2393	1897	367.272500 + 1.007276	367.2725	H	-	1		C21H37NO4	367.27226	8.94	0.14	0.00024		Fatty acyls	Fatty esters	Acyl carnitines	66225	HMDB0013331			89746	53481681		LMFA07070020*	HXOGMKPCIDSSKJ-NKBLVAAJSA-N
Car(16:0)	CAR(16:0)	400.342176	10.235	+/UA	2401	1905	399.334900 + 1.007276	399.3349	H	-	1	X	C23H45NO4	399.33486	10.22	0.015	4.00E-05		Fatty acyls	Fatty esters	Acyl carnitines	11953816	HMDB0000222	2364-67-2	C02990	17490	11953816			XOMRRQXKHMYMOC-OAQYLSRUSA-N
Car(16:2)	UNK_395.3036@9.644	396.310376	9.644	+/UA	2396	1900	395.303100 + 1.007276	395.3031	H	-	1		C23H41NO4	395.3034	9.49	0.154	-0.0003		Fatty acyls	Fatty esters	Acyl carnitines	42306							LMFA07070021*
Car(18:0)	UNK_427.3668@10.586	428.374176	10.586	+/UA	4108	3612	427.366900 + 1.007276	427.3669	H	-	1		C25H49NO4	427.36616	10.43	0.156	0.00074		Fatty acyls	Fatty esters	Acyl carnitines	4488	HMDB0000848	25597-09-05		84644	6426855			FNPHNLNTJNMAEE-UHFFFAOYSA-N
Car(18:1)	UNK_425.3515@10.343	426.359076	10.343	+/UA	2403	1907	425.351800 + 1.007276	425.3518	H	-	1		C25H47NO4	425.35051	10.19	0.153	0.00129		Fatty acyls	Fatty esters	Acyl carnitines	52707	HMDB0005065	38677-66-6		84651	53477789			ASTZXVSQSSBFOS-FRHQNKJESA-N
Car(20:0)	UNK_455.3977@10.86	456.404776	10.86	+/UA	4110	3614	455.397500 + 1.007276	455.3975	H	-	1		C27H53NO4	455.39746	10.72	0.14	4.00E-05		Fatty acyls	Fatty esters	Acyl carnitines	38890	HMDB0006460			73100	53477833		LMFA07070052*	SVJLJQBGUITFLI-UHFFFAOYSA-N
Car(3:0)	UNK_217.1318@2.29	218.138976	2.29	+/UA	663	167	217.131700 + 1.007276	217.1317	H	-	1		C10H19NO4	217.13141	2.25	0.04	0.00029		Fatty acyls	Fatty esters	Acyl carnitines	4485	HMDB0000824	17298-37-2	C03017	28867	107738		LMFA07070105	UFAHZIUFPNSHSL-UHFFFAOYSA-N
Car(3:0, 2-CH3)	Isobutyryl-L-carnitine	232.154376	3.123	+/UA	751	255	231.147100 + 1.007276	231.1471	H	-	1	X	C11H21NO4	231.14706	3.06	0.063	4.00E-05		Fatty acyls	Fatty esters	Acyl carnitines		HMDB0000736	25518-49-4			168379			LRCNOZRCYBNMEP-SECBINFHSA-N
Car(4:0)	Butyryl-L-carnitine	232.154376	3.209	+/UA	761	265	231.147100 + 1.007276	231.1471	H	-	2	X	C11H21NO4	231.14706	3.14	0.069	4.00E-05		Fatty acyls	Fatty esters	Acyl carnitines	4483	HMDB0002013	25576-40-3	C02862	21949
Car(4:0,3-CH3)@3.98	2-Methylbutyroylcarnitine	246.169976	3.977	+/UA	883	387	245.162700 + 1.007276	245.1627	H	-	1	X	C12H23NO4	245.16271	3.91	0.067	-1.00E-05		Fatty acyls	Fatty esters	Acyl carnitines	37227	HMDB0000378			73025	6426901		LMFA07070034	IHCPDBBYTYJYIL-UHFFFAOYSA-N
Car(4:0,3-CH3)@4.06	2-Methylbutyroylcarnitine	246.169976	4.055	+/PI	87	87	[245.1627 + 1.007276]	245.1627	H	-	1	X	C12H23NO4	245.16271	3.91	0.145	-1.00E-05		Fatty acyls	Fatty esters	Acyl carnitines	37227	HMDB0000378			73025	6426901		LMFA07070034	IHCPDBBYTYJYIL-UHFFFAOYSA-N
Car(5:0-OH)	UNK_261.158@2.591	262.165276	2.591	+/UA	675	179	261.158000 + 1.007276	261.158	H	-	1		C12H23NO5	261.15762	2.54	0.051	0.00038		Fatty acyls	Fatty esters	Acyl carnitines	44220
Car(5:1)	CAR(5:1)	244.154376	3.793	+/UA	867	371	243.147100 + 1.007276	243.1471	H	-	1	X	C12H21NO4	243.14706	3.72	0.073	4.00E-05		Fatty acyls	Fatty esters	Acyl carnitines	42216	HMDB0002366	64681-36-3		85520
Car(6:0)	UNK_259.1787@5.142	260.185876	5.142	+/UA	1103	607	259.178600 + 1.007276	259.1786	H	-	1		C13H25NO4	259.17836	5.06	0.082	0.00024		Fatty acyls	Fatty esters	Acyl carnitines	4481	HMDB0000705	6418-78-6		70749	6426853			VVPRQWTYSNDTEA-UHFFFAOYSA-N
Car(8:0)	UNK_287.2101@6.934	288.216976	6.934	+/UA	1549	1053	287.209700 + 1.007276	287.2097	H	-	1		C15H29NO4	287.20966	6.821	0.113	4.00E-05		Fatty acyls	Fatty esters	Acyl carnitines	4482	HMDB0000791	25243-95-2	C02838	18102	11953814			CXTATJFJDMJMIY-CYBMUJFWSA-N
Car(8:1)_a	CAR(8:1)	286.201276	6.043	+/UA	1322	826	285.194000 + 1.007276	285.194	H	-	1	X	C15H27NO4	285.19401	6.022	0.021	-1.00E-05		Fatty acyls	Fatty esters	Acyl carnitines	65398
Car(8:1)_b	UNK_285.1945@6.205	286.201776	6.205	+/UA	1377	881	285.194500 + 1.007276	285.1945	H	-	1		C15H27NO4	285.19401	6.022	0.183	0.00049		Fatty acyls	Fatty esters	Acyl carnitines	65398
Car(9:0)@7.31	CAR(9:0)	302.232576	7.306	+/UA	1611	1115	301.225300 + 1.007276	301.2253	H	-	1	X	C16H31NO4	301.22531	7.288	0.018	-1.00E-05		Fatty acyls	Fatty esters	Acyl carnitines	42281	HMDB0013288			70997	53481660			MPSPNFAQQQMFLK-UHFFFAOYSA-N
Car(9:0)@7.45	UNK_301.2257@7.445	302.232876	7.445	+/UA	1624	1128	301.225600 + 1.007276	301.2256	H	-	1		C16H31NO4	301.22531	7.288	0.157	0.00029		Fatty acyls	Fatty esters	Acyl carnitines	42281	HMDB0013288			70997	53481660			MPSPNFAQQQMFLK-UHFFFAOYSA-N
carnitine@0.67	UNK_161.1059@0.672	162.113176	0.672	+/PI	28	28	[161.1059 + 1.007276]	161.1059	H	-	1		C7H15NO3	161.10519	0.67	0.002	0.00071		Organic nitrogen compounds	Organonitrogen compounds	Quaternary ammonium salts		HMDB0000062	541-15-1	C00318	11060	2724480			PHIQHXFUZVPYII-ZCFIWIBFSA-N
carnitine@0.76	UNK_161.1056@0.759	162.112976	0.759	+/UA	604	108	161.105700 + 1.007276	161.1057	H	-	1		C7H15NO3	161.10519	0.67	0.089	0.00051		Organic nitrogen compounds	Organonitrogen compounds	Quaternary ammonium salts		HMDB0000062	541-15-1	C00318	11060	2724480			PHIQHXFUZVPYII-ZCFIWIBFSA-N
Cetaben@11.53	Cetaben	362.305376	11.531	+/UA	3732	3236		-	-	-	0	X	C23H39NO2	361.2981													47263
Cetaben@11.60	Cetaben	362.305376	11.603	+/UA	3641	3145		-	-	-	0	X	C23H39NO2	361.2981													47263
cholesterol	UNK_368.3457@13.403	369.353176	13.403	+/UA	5431	4935	368.345900 + 1.007276	368.3459	H	-	1		C27H44	368.3443	13.39	0.013	0.0016		Sterol Lipids	Sterols		34361	HMDB0000067	57-88-5	C00187	1307929			LMST01010001	HVYWMOMLDIMFJA-DPAQBDIFSA-N
choline	UNK_103.1@0.651	104.107276	0.651	+/UA	515	19	103.100000 + 1.007276	103.1	H	-	1		C5H13NO	103.09971	0.612	0.039	0.00029		Organic nitrogen compounds	Cholines	Cholines	37073	HMDB0000097	62-49-7	C00114	15354	305			OEYIOHPDSNJKLS-UHFFFAOYSA-N
cortisol	UNK_362.2086@7.788	363.215476	7.788	+/UA	1669	1173	362.208200 + 1.007276	362.2082	H	-	1		C21H30O5	362.20932	7.726	0.062	-0.00112		Sterol Lipids	Steroids	C21 steroids	35388	HMDB0000063	50-23-7	C00735	17650	5754			JYGXADMDTFJGBT-VWUMJDOOSA-N
cortisone	UNK_360.1944@7.576	361.201576	7.576	+/PI	163	163	[360.1943 + 1.007276]	360.1943	H	-	1		C21H28O5	360.19367	7.515	0.061	0.00063		Sterol Lipids	Steroids	C21 steroids	35394	HMDB0002802	53-06-5	C00762	16962	222786			MFYSYFVPBJMHGN-ZPOLXVRWSA-N
creatine	Creatine	132.076776	0.693	+/PI	29	29	[131.0695 + 1.007276]	131.0695	H	-	1	X	C4H9N3O2	131.06948	0.68	0.013	2.00E-05		Organic acids and derivatives	Amino acids and peptides	Amino acids	37054	HMDB0000064	57-00-1	C00300	16919	586			CVSVTCORWBXHQV-UHFFFAOYSA-N
Creatinine	Creatinine	114.066176	0.683	+/UA	574	78		-	-	-	0	X	C4H7N3O	113.0589								37310	HMDB0000562
diethylphthalate	DIETHYLPHTHALICACID	223.096476	8.289	+/UA	1797	1301	222.089200 + 1.007276	222.0892	H	-	1	X	C12H14O4	222.08921	8.214	0.075	-1.00E-05		Benzenoids	Benzoic acids	Benzoic acid esters		HMDB0094660	84-66-2		34698	6781			FLKPEMZONWLCSK-UHFFFAOYSA-N
Dihydromorphine	Dihydromorphine	288.159376	7.339	+/UA	1619	1123		-	-	-	0	X	C17H21NO3	287.1521									HMDB0060548
diisononylphthalate	diisononylphthalate	419.315576	12.228	+/UA	4667	4171		-	-	-	0	X	C26H42O4	418.30831								55115				CHEBI:35459
Ecgonine	Ecgonine	186.112476	1.044	+/UA	610	114		-	-	-	0	X	C9H15NO3	185.1052								38933
epibrassinolide	UNK_480.3456@9.841	481.352776	9.841	+/UA	3458	2962	480.345500 + 1.007276	480.3455	H	-	1		C28H48O6	480.34509	9.78	0.061	0.00041	X
Ethyl vanillin	Ethylvanillin	167.070276	9.211	+/PI	225	225	[166.0630 + 1.007276]	166.063	H	-	0	X	C9H10O3	166.063									HMDB0029665
Etonogestrel	Etonogestrel	325.216176	11.492	+/UA	4425	3929		-	-	-	0	X	C22H28O2	324.2089									HMDB0014439
FA(12:0-NH2)	12-AMINO-DODECANOICACID	216.195776	8.061	+/UA	1758	1262	215.188500 + 1.007276	215.1885	H	-	1	X	C12H25NO2	215.18853	7.996	0.065	-3.00E-05		Fatty acyls	Fatty acids	Amino FA
FA(16:1)	UNK_254.2238@11.325	255.231276	11.325	+/UA	3611	3115	254.224000 + 1.007276	254.224	H	-	1		C16H30O2	254.22458	11.295	0.03	-0.00058		Fatty acyls	Fatty acids		490	HMDB0003229	373-49-9	C08362	28716				SECPZKHBENQXJG-FPLPWBNLSA-N*
FA(18:1)@11.57	UNK_282.2551@11.566	283.262576	11.566	+/UA	2009	1513	282.255300 + 1.007276	282.2553	H	-	1		C18H34O2	282.25588	11.65	-0.084	-0.00058		Fatty acyls	Fatty acids		437	HMDB0000207	112-80-1	C00712	16196				ZQPPMHVWECSIRJ-KTKRTIGZSA-N*
FA(18:1)@11.69	UNK_282.2559@11.686	283.263376	11.686	+/UA	4476	3980	282.256100 + 1.007276	282.2561	H	-	1		C18H34O2	282.25588	11.65	0.036	0.00022		Fatty acyls	Fatty acids		437	HMDB0000207	112-80-1	C00712	16196				ZQPPMHVWECSIRJ-KTKRTIGZSA-N*
FA(20:2(OH_Ke_cyclo))	FA(20:2(OH_Ke_cyclo))	337.237376	9.979	+/UA	3793	3297		-	-	-	0	X	C20H32O4	336.2301															FA0301-C20H32O4
FLAVANONES(C16H14O3)	FLAVANONES(C16H14O3)	255.101576	10.725	+/UA	3587	3091		-	-	-	0	X	C16H14O3	254.0943															PK1214-C16H14O3
gamma-glutamylleucine	L-GAMMA-GLUTAMYL-L-LEUCINE	261.144476	4.167	+/UA	898	402	260.137200 + 1.007276	260.1372	H	-	1	X	C11H20N2O5	260.13722	4.1	0.067	-2.00E-05		Organic acids and derivatives	Amino acids and peptides	Dipeptides	65027	HMDB0011171	2566-39-4		68433	151023			MYFMARDICOWMQP-YUMQZZPRSA-N
Glu-Phe	PheGlu	295.128876	4.376	+/UA	973	477	294.121600 + 1.007276	294.1216	H	-	1	X	C14H18N2O5	294.12157	4.31	0.066	3.00E-05		Organic acids and derivatives	Amino acids and peptides	Dipeptides	37326	HMDB0028826				111299			XHHOHZPNYFQJKL-QWRGUYRKSA-N
Glu-Thr-Arg	GluThrArg	405.209176	6.686	+/UA	1457	961		-	-	-	0	X	C15H28N6O7	404.201949								81777						METLIN:21947
Gly-Arg-Glu@13.52	GlyArgGlu	361.182976	13.523	+/UA	5479	4983		-	-	-	0	X	C13H24N6O6	360.175734								81882						METLIN:19137
Gly-Arg-Glu@14.27	GlyArgGlu	361.182976	14.265	+/UA	5775	5279		-	-	-	0	X	C13H24N6O6	360.175734								81882						METLIN:19137
glycochenodeoxycholate@10.02	UNK_449.3142@10.024	450.321776	10.024	+/UA	2328	1832	449.314500 + 1.007276	449.3145	H	-	1		C26H43NO5	449.31412	10.1	-0.076	0.00038		Sterol Lipids	Bile acids	C24 bile acids	36980	HMDB0006898		C05462		12544			GHCZAUBVMUEKKP-GYPHWSFCSA-N
glycochenodeoxycholate@10.16	UNK_449.3148@10.158	450.322176	10.158	+/UA	3797	3301	449.314900 + 1.007276	449.3149	H	-	1		C26H43NO5	449.31412	10.1	0.058	0.00078		Sterol Lipids	Bile acids	C24 bile acids	36980	HMDB0006898		C05462		12544			GHCZAUBVMUEKKP-GYPHWSFCSA-N
glycocholate@9.54	GLYCOCHOLICACID	466.316276	9.54	+/PI	209	209	[465.3090 + 1.007276]	465.309	H	-	1	X	C26H43NO6	465.30904	9.48	0.06	-4.00E-05		Sterol Lipids	Bile acids	C24 bile acids	36974	HMDB0000138	475-31-0	C01921	29746	10140			RFDAIACWWDREDC-FRVQLJSFSA-N
glycocholate@9.62	GLYCOCHOLICACID	466.316276	9.624	+/UA	2312	1816	465.309000 + 1.007276	465.309	H	-	1	X	C26H43NO6	465.30904	9.48	0.144	-4.00E-05		Sterol Lipids	Bile acids	C24 bile acids	36974	HMDB0000138	475-31-0	C01921	29746	10140			RFDAIACWWDREDC-FRVQLJSFSA-N
glycocholate	GLYCOCHOLICACID	466.316276	9.624	+/UA	2618	2122	465.309000 + 1.007276	465.309	H	-	1	X	C26H43NO6	465.30904	9.48	0.144	-4.00E-05		Sterol Lipids	Bile acids	C24 bile acids	36974	HMDB0000138	475-31-0	C01921	29746	10140			RFDAIACWWDREDC-FRVQLJSFSA-N
Gly-Val-Arg@7.52	GlyValArg	331.208876	7.52	+/UA	1626	1130		-	-	-	0	X	C13H26N6O4	330.201554								82237						METLIN:21366
Gly-Val-Arg@8.20	GlyValArg	331.208876	8.2	+/UA	1764	1268		-	-	-	0	X	C13H26N6O4	330.201554								82237						METLIN:21366
His-Trp-Glu	HisTrpGlu	471.198676	3.143	+/UA	756	260		-	-	-	0	X	C22H26N6O6	470.191384								82602						METLIN:17129
Hypoxanthine	Hypoxanthine	137.045776	2.482	+/PI	51	51	[136.0385 + 1.007276]	136.0385	H	-	0	X	C5H4N4O	136.0385								37106	HMDB0000157
Ile-Arg-Gly	IleArgGly	345.224476	8.614	+/UA	1898	1402		-	-	-	0	X	C14H28N6O4	344.217204								82683						METLIN:18937
Ile-Arg-Val	IleArgVal	387.271476	10.059	+/UA	3511	3015		-	-	-	0	X	C17H34N6O4	386.264154								82695						METLIN:16515
Ile-Val	UNK_230.1634@3.552	231.170676	3.552	+/UA	789	293	230.163400 + 1.007276	230.1634	H	-	1		C11H22N2O3	230.16304	3.5	0.052	0.00036		Organic acids and derivatives	Amino acids and peptides	Dipeptides	78855	HMDB0028920				435949			BCXBIONYYJCSDF-UHFFFAOYSA-N
Indole	Indole	118.065176	3.668	+/UA	814	318		-	-	-	0	X	C8H7N	117.0578								37398	HMDB0000738
indole-3-lactate	INDOLELACTICACID	206.081176	5.483	+/PI	106	106	[205.0739 + 1.007276]	205.0739	H	-	1	X	C11H11NO3	205.07389	5.41	0.073	1.00E-05		Organoheterocyclic compounds	Indolyl carboxylic acids	Indolyl carboxylic acids	92904	HMDB0000671	1821-52-9	C02043	24813				XGILAAMKEQUXLS-UHFFFAOYSA-N
indoleacetate	Indoleaceticacid	176.070576	5.924	+/PI	130	130	[175.0633 + 1.007276]	175.0633	H	-	1	X	C10H9NO2	175.06333	5.84	0.084	-3.00E-05		Organoheterocyclic compounds	Indolyl carboxylic acids	Indole-3-acetic acid derivatives	37131	HMDB0000197	87-51-4	C00954	16411	802			SEOVTRFCIGRIMH-UHFFFAOYSA-N
inosine	INOSINE	269.088076	2.501	+/UA	671	175	268.080800 + 1.007276	268.0808	H	-	1	X	C10H12N4O5	268.08077	2.43	0.071	3.00E-05		Nucleic acids	Purines	Purine ribonucleosides	37130	HMDB0000195	58-63-9	C00294	17596	6021			UGQMRVRMYYASKQ-KQYNXXCUSA-N
kynurenine	UNK_208.0855@2.708	209.092776	2.708	+/UA	681	185	208.085500 + 1.007276	208.0855	H	-	1		C10H12N2O3	208.0847923	2.66	0.048	0.0007077		Organic oxygen compounds	Butyrophenones	Butyrophenones	37365	HMDB0000684	2922-83-0	C00328	16946	161166			YGPSJZOEDVAXAB-QMMMGPOBSA-N
L-Arginine	L-Arginine	175.118976	0.629	+/UA	530	34		-	-	-	0	X	C6H14N4O2	174.1117								37289	HMDB0000517
lenticin	UNK_246.1371@3.864	247.144376	3.864	+/PI	86	86	[246.1371 + 1.007276]	246.1371	H	-	1		C14H18N2O2	246.13683	3.79	0.074	0.00027		Organoheterocyclic compounds	Indoles and derivatives	Tryptamines	49923	HMDB0061115	487-58-1	C09213		442106			AOHCBEAZXHZMOR-ZDUSSCGKSA-N
Leu-Ala-Arg	LeuAlaArg	359.240176	9.176	+/UA	3116	2620		-	-	-	0	X	C15H30N6O4	358.232854								83057						METLIN:15668
Leucylproline	Leucylproline	229.154676	0.717	+/UA	528	32		-	-	-	0	X	C11H20N2O3	228.147393								78870	HMDB0011175
Leu-Ile	UNK_244.1794@4.94	245.186576	4.94	+/UA	1072	576	244.179300 + 1.007276	244.1793	H	-	1		C12H24N2O3	244.17869	4.87	0.07	0.00061		Organic acids and derivatives	Amino acids and peptides	Dipeptides						7010533			AZLASBBHHSLQDB-GUBZILKMSA-N
LPC(15:0)	UNK_481.3174@10.865	482.324976	10.865	+/UA	1925	1429	481.317700 + 1.007276	481.3177	H	-	1		C23H48NO7P	481.31684	10.79	0.075	0.00086		Glycerophospholipids	Glycerophosphocholines			HMDB0010381		C04230	580912			LMGP01050016*	RJZVWDTYEWCUAR-JOCHJYFZSA-N*
LPC(16:0)@10.98	UNK_495.334@10.977	496.341076	10.977	+/UA	3374	2878	495.333800 + 1.007276	495.3338	H	-	1		C24H50NO7P	495.33249	11.01	-0.033	0.00131		Glycerophospholipids	Glycerophosphocholines		14994	HMDB0010382		C04230				LMGP01050018*	ASWBNKHCZGQVJV-HSZRJFAPSA-N*
LPC(16:0)@11.09	UNK_495.3342@11.093	496.341476	11.093	+/UA	4160	3664	495.334200 + 1.007276	495.3342	H	-	1		C24H50NO7P	495.33249	11.01	0.083	0.00171		Glycerophospholipids	Glycerophosphocholines		14994	HMDB0010382		C04230				LMGP01050018*	ASWBNKHCZGQVJV-HSZRJFAPSA-N*
LPC(17:0)	UNK_509.3491@11.297	510.355576	11.297	+/UA	4186	3690	509.348300 + 1.007276	509.3483	H	-	1		C25H52NO7P	509.34814	11.23	0.067	0.00016		Glycerophospholipids	Glycerophosphocholines			HMDB0012108		C04230	580913			LMGP01050024*	SRRQPVVYXBTRQK-XMMPIXPASA-N*
LPC(18:1)	UNK_521.3494@11.096	522.356976	11.096	+/UA	3711	3215	521.349700 + 1.007276	521.3497	H	-	1		C26H52NO7P	521.34814	11.13	-0.034	0.00156		Glycerophospholipids	Glycerophosphocholines
LPC(18:2)@10.82	UNK_519.3338@10.82	520.340976	10.82	+/PI	315	315	[519.3337 + 1.007276]	519.3337	H	-	1		C26H50NO7P	519.33249	10.87	-0.05	0.00121		Glycerophospholipids	Glycerophosphocholines			HMDB0010386		C04230				LMGP01059AAY*	CLDXAAPENVNFAW-JRMAHNDFSA-N*
LPC(18:2)@10.94	UNK_519.3341@10.936	520.341176	10.936	+/PI	250	250	[519.3339 + 1.007276]	519.3339	H	-	1		C26H50NO7P	519.33249	10.87	0.066	0.00141		Glycerophospholipids	Glycerophosphocholines			HMDB0010386		C04230				LMGP01059AAY*	CLDXAAPENVNFAW-JRMAHNDFSA-N*
LPC(20:0)	PC(O-20:0)	552.402376	11.831	+/PI	339	339	[551.3951 + 1.007276]	551.3951	H	-	1	X	C28H58NO7P	551.39509	11.75	0.081	1.00E-05		Glycerophospholipids	Glycerophosphocholines			HMDB0010390	108341-80-6	C04230				LMGP01050045*	UATOAILWGVYRQS-HHHXNRCGSA-N*
LPC(20:3)@11.37	UNK_545.3472@11.374	546.354776	11.374	+/UA	4376	3880	545.347500 + 1.007276	545.3475	H	-	1		C28H52NO7P	545.34814	11.44	-0.066	-0.00064		Glycerophospholipids	Glycerophosphocholines			HMDB0010394	1006703-11-2	C04230				LMGP01050133*	BBNHCUBQEQJHIG-FZZJNMCHSA-N*
LPC(20:3)@11.60	UNK_545.3467@11.596	546.354276	11.596	+/UA	4396	3900	545.347000 + 1.007276	545.347	H	-	1		C28H52NO7P	545.34814	11.44	0.156	-0.00114		Glycerophospholipids	Glycerophosphocholines			HMDB0010394	1006703-11-2	C04230				LMGP01050133*	BBNHCUBQEQJHIG-FZZJNMCHSA-N*
LPC(20:4)	UNK_543.3337@10.921	544.340776	10.921	+/UA	3373	2877	543.333500 + 1.007276	543.3335	H	-	1		C28H50NO7P	543.33249	10.85	0.071	0.00101		Glycerophospholipids	Glycerophosphocholines			HMDB0010395		C04230				LMGP01050048*	LAXQYRRMGGEGOH-JXRLJXCWSA-N*
LPE(18:2)@10.60	UNK_467.3026@10.596	468.309076	10.596	+/UA	3756	3260	467.301800 + 1.007276	467.3018	H	-	1		C22H46NO7P	467.30119	10.52	0.076	0.00061		Glycerophospholipids	Glycerophosphocholines		14991	HMDB0010379	20559-16-4	C04230	64489	460604		LMGP01050012*	VXUOFDJKYGDUJI-OAQYLSRUSA-N*
LPE(18:2)@10.64	LPE(18:2)_b	494.324076	10.639	+/UA	2648	2152	493.316800 + 1.007276	493.3168	H	-	1	X	C24H48NO7P	493.31684	10.68	-0.041	-4.00E-05		Glycerophospholipids	Glycerophosphocholines			HMDB0010383	76790-27-7	C04230				LMGP01050021*	LFUDDCMNKWEORN-BREAQWACSA-N*
LPE(18:2)@10.75	LPE(18:2)_b	494.324076	10.754	+/PI	314	314	[493.3168 + 1.007276]	493.3168	H	-	1	X	C24H48NO7P	493.31684	10.68	0.074	-4.00E-05		Glycerophospholipids	Glycerophosphocholines			HMDB0010383	76790-27-7	C04230				LMGP01050021*	LFUDDCMNKWEORN-BREAQWACSA-N*
LPE(18:2)@10.76	UNK_493.3178@10.763	494.324776	10.763	+/UA	1923	1427	493.317500 + 1.007276	493.3175	H	-	1		C24H48NO7P	493.31684	10.68	0.083	0.00066		Glycerophospholipids	Glycerophosphocholines			HMDB0010383	76790-27-7	C04230				LMGP01050021*	LFUDDCMNKWEORN-BREAQWACSA-N*
LPE(18:2)@10.79	UNK_477.2864@10.795	478.293476	10.795	+/UA	4073	3577	477.286200 + 1.007276	477.2862	H	-	1		C23H44NO7P	477.28554	10.74	0.055	0.00066		Glycerophospholipids	Glycerophosphoethanolamines			HMDB0011507	85046-18-0		83058			LMGP02050011*	DBHKHNGBVGWQJE-USWSLJGRSA-N*
LPE(18:2)@10.90	UNK_477.2865@10.898	478.293876	10.898	+/PI	190	190	[477.2866 + 1.007276]	477.2866	H	-	1		C23H44NO7P	477.28554	10.74	0.158	0.00106		Glycerophospholipids	Glycerophosphoethanolamines			HMDB0011507	85046-18-0		83058			LMGP02050011*	DBHKHNGBVGWQJE-USWSLJGRSA-N*
MethylArachidonate	MethylArachidonate	319.263176	11.898	+/PI	335	335	[318.2559 + 1.007276]	318.2559	H	-	0	X	C21H34O2	318.2558									HMDB0062594
methyllinolenate@11.72	methyllinolenate	293.247476	11.72	+/UA	3422	2926		-	-	-	0	X	C19H32O2	292.24023												CHEBI:133634
methyllinolenate@11.85	methyllinolenate	293.247476	11.855	+/UA	4580	4084		-	-	-	0	X	C19H32O2	292.24023												CHEBI:133634
Methyltestosterone	Methyltestosterone	303.231876	10.715	+/PI	216	216	[302.2246 + 1.007276]	302.2246	H	-	0	X	C20H30O2	302.2246									HMDB0015655
Metipranolol	Metipranolol	310.201276	6.541	+/UA	1437	941		-	-	-	0	X	C17H27NO4	309.194								43427	HMDB0015345
MG(16:0)	Glycerol1-hexadecanoate	331.284276	11.356	+/PI	279	279	[330.2770 + 1.007276]	330.277	H	-	1	X	C19H38O4	330.27701	11.33	0.026	-1.00E-05		Glycerolipids	Monoradylglycerols
MG(18:1)@11.44	MG(18:1)	357.299976	11.44	+/PI	264	264	[356.2927 + 1.007276]	356.2927	H	-	1	X	C21H40O4	356.2934	11.43	0.01	-0.0007		Glycerolipids	Monoradylglycerols		5774
MG(18:1)@11.51	MG(18:1)	357.299976	11.506	+/UA	3629	3133	356.292700 + 1.007276	356.2927	H	-	1	X	C21H40O4	356.2934	11.43	0.076	-0.0007		Glycerolipids	Monoradylglycerols		5774
oleamide	UNK_281.2719@11.363	282.279376	11.363	+/UA	3063	2567	281.272100 + 1.007276	281.2721	H	-	1		C18H35NO	281.27186	11.33	0.033	0.00024		Fatty acyls	Fatty amides	Primary amides	4494	HMDB0002117	301-02-0	C19670	116314	5283387			FATBGEAMYMYZAF-KTKRTIGZSA-N
OLEANANE TRITERPENOIDS (C30H46O4)@11.70	OLEANANETRITERPENOIDS(C30H46O4)	471.346876	11.698	+/UA	2791	2295		-	-	-	0	X	C30H46O4	470.3396															PR010615-C30H46O4
OLEANANE TRITERPENOIDS (C30H46O4)@11.58	OLEANANETRITERPENOIDS(C30H46O4)	471.346876	11.583	+/UA	4100	3604		-	-	-	0	X	C30H46O4	470.3396															PR010615-C30H46O4
Oxymesterone@10.47	Oxymesterone	319.226776	10.465	+/UA	3014	2518		-	-	-	0	X	C20H30O3	318.2195									HMDB0006027
Oxymesterone@10.62	Oxymesterone	319.226776	10.624	+/UA	3020	2524		-	-	-	0	X	C20H30O3	318.2195									HMDB0006027
Oxyquinoline	Oxyquinoline	146.060076	2.706	+/UA	680	184		-	-	-	0	X	C9H7NO	145.0528								57149
pantothenate@3.41	PANTOTHENICACID	220.117976	3.415	+/PI	62	62	[219.1107 + 1.007276]	219.1107	H	-	1	X	C9H17NO5	219.11067	3.36	0.055	3.00E-05		Organic acids and derivatives	Amino acids and peptides	Beta amino acids	49832	HMDB0000210	79-83-4	C00864	7916	6613			GHOKWGTUZJEAQD-ZETCQYMHSA-N
pantothenate@3.48	PANTOTHENICACID	220.117976	3.484	+/UA	774	278	219.110700 + 1.007276	219.1107	H	-	1	X	C9H17NO5	219.11067	3.36	0.124	3.00E-05		Organic acids and derivatives	Amino acids and peptides	Beta amino acids	49832	HMDB0000210	79-83-4	C00864	7916	6613			GHOKWGTUZJEAQD-ZETCQYMHSA-N
PC(28:0)	PC(28:0)	678.506876	12.581	+/PI	403	403	[677.4996 + 1.007276]	677.4996	H	-	1	X	C36H72NO8P	677.49955	12.51	0.071	5.00E-05		Glycerophospholipids	Glycerophosphocholines
PC(30:0)	UNK_705.5331@13.045	706.539876	13.045	+/PI	410	410	[705.5326 + 1.007276]	705.5326	H	-	1		C38H76NO8P	705.53085	12.96	0.085	0.00175		Glycerophospholipids	Glycerophosphocholines						65303
PC(32:0)	PC(32:0)	734.569476	13.631	+/PI	424	424	[733.5622 + 1.007276]	733.5622	H	-	1	X	C40H80NO8P	733.56216	13.54	0.091	4.00E-05		Glycerophospholipids	Glycerophosphocholines
PC(32:1)	UNK_731.5489@13.149	732.555576	13.149	+/UA	5317	4821	731.548300 + 1.007276	731.5483	H	-	1		C40H78NO8P	731.5465	13.07	0.079	0.0018		Glycerophospholipids	Glycerophosphocholines
PC(32:2)	UNK_729.5328@12.813	730.539676	12.813	+/PI	407	407	[729.5324 + 1.007276]	729.5324	H	-	1		C40H76NO8P	729.53085	12.74	0.073	0.00155		Glycerophospholipids	Glycerophosphocholines
PC(33:2)	UNK_743.5486@13.047	744.555076	13.047	+/PI	409	409	[743.5478 + 1.007276]	743.5478	H	-	1		C41H78NO8P	743.5465	12.97	0.077	0.0013		Glycerophospholipids	Glycerophosphocholines
PC(34:1)	UNK_759.5801@13.741	760.586876	13.741	+/PI	419	419	[759.5796 + 1.007276]	759.5796	H	-	1		C42H82NO8P	759.57781	13.66	0.081	0.00179		Glycerophospholipids	Glycerophosphocholines
PC(34:2)	UNK_757.5644@13.31	758.571276	13.31	+/UA	5421	4925	757.564000 + 1.007276	757.564	H	-	1		C42H80NO8P	757.56216	13.25	0.06	0.00184		Glycerophospholipids	Glycerophosphocholines
PC(34:3)@12.91	UNK_755.5484@12.908	756.555076	12.908	+/PI	398	398	[755.5478 + 1.007276]	755.5478	H	-	1		C42H78NO8P	755.5465	12.94	-0.032	0.0013		Glycerophospholipids	Glycerophosphocholines
PC(34:3)@13.02	UNK_755.5484@13.015	756.555276	13.015	+/PI	408	408	[755.5480 + 1.007276]	755.548	H	-	1		C42H78NO8P	755.5465	12.94	0.075	0.0015		Glycerophospholipids	Glycerophosphocholines
PC(34:4)	UNK_753.5323@12.754	754.539076	12.754	+/UA	5291	4795	753.531800 + 1.007276	753.5318	H	-	1		C42H76NO8P	753.53085	12.69	0.064	0.00095		Glycerophospholipids	Glycerophosphocholines
PC(35:2)@13.54	PC(35:2)	772.585076	13.536	+/UA	5430	4934	771.577800 + 1.007276	771.5778	H	-	1	X	C43H82NO8P	771.57781	13.56	-0.024	-1.00E-05		Glycerophospholipids	Glycerophosphocholines
PC(35:2)@13.64	PC(35:2)	772.585076	13.637	+/UA	5426	4930	771.577800 + 1.007276	771.5778	H	-	1	X	C43H82NO8P	771.57781	13.56	0.077	-1.00E-05		Glycerophospholipids	Glycerophosphocholines
PC(35:3)	PC(35:3)	770.569476	13.166	+/UA	5048	4552	769.562200 + 1.007276	769.5622	H	-	1	X	C43H80NO8P	769.56216	13.08	0.086	4.00E-05		Glycerophospholipids	Glycerophosphocholines
PC(36:2)	UNK_785.5957@13.984	786.602376	13.984	+/PI	446	446	[785.5951 + 1.007276]	785.5951	H	-	1		C44H84NO8P	785.59346	13.9	0.084	0.00164		Glycerophospholipids	Glycerophosphocholines			HMDB0008039		C00157		6441487			FORFDCPQKJHEBF-VPUSDGANSA-N*
PC(36:4)	UNK_781.5644@13.055	782.570976	13.055	+/PI	379	379	[781.5637 + 1.007276]	781.5637	H	-	1		C44H80NO8P	781.56216	12.99	0.065	0.00154		Glycerophospholipids	Glycerophosphocholines
PC(38:4)	PC(38:4)	810.600776	13.888	+/UA	5540	5044		-	-	-	0	X	C46H84NO8P	809.5935															GP0101-C46H84NO8P
PC(38:6)@13.01	UNK_805.563@13.005	806.570076	13.005	+/UA	5258	4762	805.562800 + 1.007276	805.5628	H	-	1		C46H80NO8P	805.56216	13.11	-0.105	0.00064		Glycerophospholipids	Glycerophosphocholines
PC(38:6)@13.17	UNK_805.5645@13.165	806.571076	13.165	+/UA	5148	4652	805.563800 + 1.007276	805.5638	H	-	1		C46H80NO8P	805.56216	13.11	0.055	0.00164		Glycerophospholipids	Glycerophosphocholines
PC(40:6)	UNK_833.5951@13.802	834.601876	13.802	+/PI	436	436	[833.5946 + 1.007276]	833.5946	H	-	1		C48H84NO8P	833.59346	13.74	0.062	0.00114		Glycerophospholipids	Glycerophosphocholines
PC(40:8)	UNK_829.5617@13.385	830.569576	13.385	+/PI	440	440	[829.5623 + 1.007276]	829.5623	H	-	1		C48H80NO8P	829.56216	13.31	0.075	0.00014		Glycerophospholipids	Glycerophosphocholines
PC(O-36:4)	PC(O-36:4)	768.590176	13.665	+/PI	421	421	[767.5829 + 1.007276]	767.5829	H	-	0	X	C44H82NO7P	767.5829															GP0102-C44H82NO7P
Phe-Leu	PheLeu	279.170276	5.398	+/UA	1137	641		-	-	-	0	X	C15H22N2O3	278.163043								78926						METLIN:23831
Phe-Phe	UNK_312.1485@5.625	313.155976	5.625	+/PI	113	113	[312.1487 + 1.007276]	312.1487	H	-	1		C18H20N2O3	312.14739	5.5	0.125	0.00131		Organic acids and derivatives	Amino acids and peptides	Dipeptides		HMDB0013302	2577-40-4		356630	-			GKZIWHRNKRBEOH-HOTGVXAUSA-N
Phe-Trp	UNK_351.1589@5.583	352.165976	5.583	+/PI	103	103	[351.1587 + 1.007276]	351.1587	H	-	1		C20H21N3O3	351.15829	5.48	0.103	0.00041		Organic acids and derivatives	Amino acids and peptides	Dipeptides		HMDB0029006			74751				JMCOUWKXLXDERB-UHFFFAOYSA-N
piperine	UNK_285.1377@9.235	286.144676	9.235	+/PI	206	206	[285.1374 + 1.007276]	285.1374	H	-	1		C17H19NO3	285.13649	9.16	0.075	0.00091		Alkaloids and derivatives	Alkaloids	Other alkaloids	43799	HMDB0029377	94-62-2	C03882	28821	638024			MXXWOMGUGJBKIW-YPCIICBESA-N
PRIMARYAMIDES(C18H37NO)	PRIMARYAMIDES(C18H37NO)	284.294776	11.621	+/UA	3736	3240		-	-	-	0	X	C18H37NO	283.2875															FA0801-C18H37NO
Pro-Gly-Val	ProGlyVal	272.160476	3.161	+/UA	747	251		-	-	-	0	X	C12H21N3O4	271.153207								84815						METLIN:22309
proline@0.62	UNK_115.0633@0.619	116.070576	0.619	+/UA	582	86	115.063300 + 1.007276	115.0633	H	-	1		C5H9NO2	115.06333	0.7	-0.081	-3.00E-05		Organic acids and derivatives	Amino acids and peptides	Amino acids	37110	HMDB0000162	147-85-3	C00148	17203	145742			ONIBWKKTOPOVIA-BYPYZUCNSA-N
proline@0.70	L-Proline	116.070576	0.701	+/PI	30	30	[115.0633 + 1.007276]	115.0633	H	-	1	X	C5H9NO2	115.06333	0.7	0.001	-3.00E-05		Organic acids and derivatives	Amino acids and peptides	Amino acids	37110	HMDB0000162	147-85-3	C00148	17203	145742			ONIBWKKTOPOVIA-BYPYZUCNSA-N
Pyroglutamic acid	Pyroglutamicacid	130.049876	4.452	+/UA	1013	517		-	-	-	0	X	C5H7NO3	129.0426								37171	HMDB0000267
S-allylcysteine	UNK_161.0514@2.363	162.058676	2.363	+/PI	48	48	[161.0514 + 1.007276]	161.0514	H	-	1		C6H11NO2S	161.05105	2.35	0.013	0.00035		Organic acids and derivatives	Amino acids and peptides	Amino acids	46487	HMDB0034323	21593-77-1	C16759		98280			ZFAHNWWNDFHPOH-UHFFFAOYSA-N
Ser-Arg-Ile@7.70	SerArgIle	375.235076	7.698	+/UA	1673	1177		-	-	-	0	X	C15H30N6O5	374.227769								85085						METLIN:23523
Ser-Arg-Ile@8.21	SerArgIle	375.235076	8.211	+/UA	1776	1280		-	-	-	0	X	C15H30N6O5	374.227769								85085						METLIN:23523
Ser-Arg-Ile@8.36	SerArgIle	375.235076	8.357	+/UA	1805	1309		-	-	-	0	X	C15H30N6O5	374.227769								85085						METLIN:23523
Ser-Val-Arg@7.08	SerValArg	361.219376	7.083	+/UA	1566	1070		-	-	-	0	X	C14H28N6O5	360.212119								85437						METLIN:16658
Ser-Val-Arg@7.70	SerValArg	361.219376	7.703	+/UA	1678	1182		-	-	-	0	X	C14H28N6O5	360.212119								85437						METLIN:16658
SM(d35:1)@13.14	UNK_716.5832@13.136	717.589976	13.136	+/UA	5150	4654	716.582700 + 1.007276	716.5827	H	-	1		C40H81N2O6P	716.5832248	13.14	-0.004	-0.0005248		Sphingolipids	Phosphosphingolipids
SM(d35:1)@13.22	UNK_716.5841@13.221	717.590776	13.221	+/UA	5343	4847	716.583500 + 1.007276	716.5835	H	-	1		C40H81N2O6P	716.5832248	13.14	0.081	0.0002752		Sphingolipids	Phosphosphingolipids
SM(d36:2)	SM(d36:2)	729.590476	13.106	+/UA	5149	4653	728.583200 + 1.007276	728.5832	H	-	1	X	C41H81N2O6P	728.58322	13.03	0.076	-2.00E-05		Sphingolipids	Phosphosphingolipids			HMDB0012101				6443882			NBEADXWAAWCCDG-QDDWGVBQSA-N
SM(d36:3)	UNK_726.5691@12.75	727.575576	12.75	+/UA	5130	4634	726.568300 + 1.007276	726.5683	H	-	1		C41H79N2O6P	726.56757	12.67	0.08	0.00073		Sphingolipids	Phosphosphingolipids
SM(d40:1)	SM(d40:1)	787.668776	15.346	+/PI	481	481	[786.6615 + 1.007276]	786.6615	H	-	1	X	C45H91N2O6P	786.6614751	15.2	0.146	2.49E-05		Sphingolipids	Phosphosphingolipids
SM(d40:2)	UNK_784.6478@14.453	785.654976	14.453	+/UA	5787	5291	784.647700 + 1.007276	784.6477	H	-	1		C45H89N2O6P	784.6458251	14.44	0.013	0.0018749		Sphingolipids	Phosphosphingolipids
sn-glycero-3-phosphocholine	UNK_257.1034@0.638	258.110976	0.638	+/UA	598	102	257.103700 + 1.007276	257.1037	H	-	1		C8H20NO6P	257.10282	0.76	-0.122	0.00088		Organic acids and derivatives	Phosphate esters	Monoalkyl phosphates	58812	HMDB0000086	28319-77-9	C00670	16870	657272			SUHOQUVVVLNYQR-MRVPVSSYSA-N
Spectinomycin	Spectinomycin	333.165676	9.047	+/UA	2606	2110		-	-	-	0	X	C14H24N2O7	332.1584								43186	HMDB0015055
sphinganine (C16)	UNK_273.2671@8.806	274.274376	8.806	+/UA	2955	2459	273.267100 + 1.007276	273.2671	H	-	1		C16H35NO2	273.26678	8.641	0.165	0.00032		Sphingolipids	Sphingoid bases
sphingosine (C18)	UNK_299.2826@9.957	300.289876	9.957	+/UA	3750	3254	299.282600 + 1.007276	299.2826	H	-	1		C18H37NO2	299.28243	9.8	0.157	0.00017		Sphingolipids	Sphingoid bases			HMDB0000252	123-78-4	C00319	16393	5353955		LMSP01010001	WWUZIQQURGPMPG-KRWOKUGFSA-N
sphingosine-1P (C18)	UNK_379.2478@10.652	380.254376	10.652	+/PI	281	281	[379.2471 + 1.007276]	379.2471	H	-	1		C18H38NO5P	379.24876	10.59	0.062	-0.00166		Sphingolipids	Sphingoid bases			HMDB0000277	26993-30-6	C06124	37550				DUYSYHSSBDVJSM-KRWOKUGFSA-N
Thr-Ala-Arg	ThrAlaArg	347.203776	6.444	+/UA	1423	927		-	-	-	0	X	C13H26N6O5	346.196469								85457						METLIN:21676
thyroxine	THYROXINE	777.693976	8.522	+/PI	182	182	[776.6867 + 1.007276]	776.6867	H	-	1	X	C15H11I4NO4	776.68668	8.43	0.092	2.00E-05		Benzenoids	Diarylethers	Diarylethers	37160	HMDB0000248	51-48-9	C01829	18332	5819			XUIIKFGFIJCVMT-LBPRGKRZSA-N
tris(2-butoxyethyl)phosphate	tris(2-butoxyethyl)phosphate	399.250576	10.447	+/UA	3414	2918		-	-	-	0	X	C18H39O7P	398.2433												CHEBI:35038
tryptophan	UNK_204.0909@3.665	205.098176	3.665	+/PI	70	70	[204.0909 + 1.007276]	204.0909	H	-	1		C11H12N2O2	204.08988	3.6	0.065	0.00102		Organic acids and derivatives	Amino acids and peptides	Amino acids	37505	HMDB0000929	73-22-3	C00078	16828	6305			QIVBCDIJIAJPQS-VIFPVBQESA-N
urobilinogen	UNK_590.3106@7.119	591.317976	7.119	+/UA	1593	1097	590.310700 + 1.007276	590.3107	H	-	1		C33H42N4O6	590.31044	7.014	0.105	0.00026		Organoheterocyclic compounds	Tetrapyrroles and derivatives	Bilirubins		HMDB0004158	17208-65-0	C05791	4260	440784			KSQFFJKKJAEKTB-UHFFFAOYSA-N
METABOLITES_END
#END