#METABOLOMICS WORKBENCH tetsuya326_20221129_065219 DATATRACK_ID:3611 STUDY_ID:ST002376 ANALYSIS_ID:AN003871 PROJECT_ID:PR001529
VERSION             	1
CREATED_ON             	December 1, 2022, 9:57 am
#PROJECT
PR:PROJECT_TITLE                 	Hepatic Phosphatidylcholine Catabolism Driven by PNPLA7 and PNPLA8 Supplies
PR:PROJECT_TITLE                 	Endogenous Choline to Replenish the Methionine Cycle with Methyl Groups
PR:PROJECT_SUMMARY               	Choline supplies methyl groups for regeneration of methionine and the methyl
PR:PROJECT_SUMMARY               	donor S-adenosylmethionine in the liver. Here we demonstrate that the catabolism
PR:PROJECT_SUMMARY               	of membrane phosphatidylcholine (PC) into water-soluble glycerophosphocholine
PR:PROJECT_SUMMARY               	(GPC) by the phospholipase/lysophospholipase PNPLA8-PNPLA7 axis enables
PR:PROJECT_SUMMARY               	endogenous choline stored in hepatic PC to be utilized in methyl metabolism.
PR:PROJECT_SUMMARY               	PNPLA7-deficient mice show marked decreases in hepatic GPC, choline, and several
PR:PROJECT_SUMMARY               	metabolites related to the methionine cycle, accompanied by various signs of
PR:PROJECT_SUMMARY               	methionine insufficiency including growth retardation, hypoglycemia,
PR:PROJECT_SUMMARY               	hypolipidemia, increased energy consumption, reduced adiposity, increased FGF21,
PR:PROJECT_SUMMARY               	and an altered histone/DNA methylation landscape. Moreover, PNPLA8-deficient
PR:PROJECT_SUMMARY               	mice recapitulate most of these phenotypes. In contrast to wild-type mice fed a
PR:PROJECT_SUMMARY               	methionine/choline-deficient diet, both knockout strains display a decreased
PR:PROJECT_SUMMARY               	hepatic triglyceride likely via reductions of lipogenesis and GPC-derived
PR:PROJECT_SUMMARY               	glycerol flux. Collectively, our findings highlight the biological importance of
PR:PROJECT_SUMMARY               	phospholipid catabolism driven by PNPLA8/PNPLA7 in methyl group flux and
PR:PROJECT_SUMMARY               	triglyceride synthesis in the liver.
PR:INSTITUTE                     	Tokyo Metropolitan Institute of Medical Science
PR:LAST_NAME                     	Hirabayashi
PR:FIRST_NAME                    	Tetsuya
PR:ADDRESS                       	2-6-1 Kamikitazawa, Setagaya-ku, Tokyo, 156-8506, Japan
PR:EMAIL                         	hirabayashi-tt@igakuken.or.jp
PR:PHONE                         	+81-3-5316-3100
#STUDY
ST:STUDY_TITLE                   	Hepatic Phosphatidylcholine Catabolism Driven by PNPLA7 and PNPLA8 Supplies
ST:STUDY_TITLE                   	Endogenous Choline to Replenish the Methionine Cycle with Methyl
ST:STUDY_TITLE                   	Groups(Pnpla8-knockout)
ST:STUDY_SUMMARY                 	Choline supplies methyl groups for regeneration of methionine and the methyl
ST:STUDY_SUMMARY                 	donor S-adenosylmethionine in the liver. Here we demonstrate that the catabolism
ST:STUDY_SUMMARY                 	of membrane phosphatidylcholine (PC) into water-soluble glycerophosphocholine
ST:STUDY_SUMMARY                 	(GPC) by the phospholipase/lysophospholipase PNPLA8-PNPLA7 axis enables
ST:STUDY_SUMMARY                 	endogenous choline stored in hepatic PC to be utilized in methyl metabolism.
ST:STUDY_SUMMARY                 	PNPLA7-deficient mice show marked decreases in hepatic GPC, choline, and several
ST:STUDY_SUMMARY                 	metabolites related to the methionine cycle, accompanied by various signs of
ST:STUDY_SUMMARY                 	methionine insufficiency including growth retardation, hypoglycemia,
ST:STUDY_SUMMARY                 	hypolipidemia, increased energy consumption, reduced adiposity, increased FGF21,
ST:STUDY_SUMMARY                 	and an altered histone/DNA methylation landscape. Moreover, PNPLA8-deficient
ST:STUDY_SUMMARY                 	mice recapitulate most of these phenotypes. In contrast to wild-type mice fed a
ST:STUDY_SUMMARY                 	methionine/choline-deficient diet, both knockout strains display a decreased
ST:STUDY_SUMMARY                 	hepatic triglyceride likely via reductions of lipogenesis and GPC-derived
ST:STUDY_SUMMARY                 	glycerol flux. Collectively, our findings highlight the biological importance of
ST:STUDY_SUMMARY                 	phospholipid catabolism driven by PNPLA8/PNPLA7 in methyl group flux and
ST:STUDY_SUMMARY                 	triglyceride synthesis in the liver.
ST:INSTITUTE                     	Tokyo Metropolitan Institute of Medical Science
ST:LAST_NAME                     	Hirabayashi
ST:FIRST_NAME                    	Tetsuya
ST:ADDRESS                       	2-6-1 Kamikitazawa, Setagaya-ku, Tokyo, 156-8506, Japan
ST:EMAIL                         	hirabayashi-tt@igakuken.or.jp

ST:PHONE                         	+81-3-5316-3100
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	C57BL/6N
SU:AGE_OR_AGE_RANGE              	6-weeks old
#FACTORS
#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           	-	WT1	Genotype:Wild-type	
SUBJECT_SAMPLE_FACTORS           	-	WT2	Genotype:Wild-type	
SUBJECT_SAMPLE_FACTORS           	-	WT3	Genotype:Wild-type	
SUBJECT_SAMPLE_FACTORS           	-	WT4	Genotype:Wild-type	
SUBJECT_SAMPLE_FACTORS           	-	WT5	Genotype:Wild-type	
SUBJECT_SAMPLE_FACTORS           	-	WT6	Genotype:Wild-type	
SUBJECT_SAMPLE_FACTORS           	-	KO1	Genotype:Pnpla8-knockout	
SUBJECT_SAMPLE_FACTORS           	-	KO2	Genotype:Pnpla8-knockout	
SUBJECT_SAMPLE_FACTORS           	-	KO3	Genotype:Pnpla8-knockout	
SUBJECT_SAMPLE_FACTORS           	-	KO4	Genotype:Pnpla8-knockout	
SUBJECT_SAMPLE_FACTORS           	-	KO5	Genotype:Pnpla8-knockout	
SUBJECT_SAMPLE_FACTORS           	-	KO6	Genotype:Pnpla8-knockout	
#COLLECTION
CO:COLLECTION_SUMMARY            	Mice were deeply anesthetized and perfused intracardially with saline containing
CO:COLLECTION_SUMMARY            	1 mM MOPS (pH 7.4). Liver was rapidly removed, frozen on liquid nitrogen and
CO:COLLECTION_SUMMARY            	stored at –80°C until further processing.
CO:SAMPLE_TYPE                   	Liver
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	No treatment in this study.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Tissues with internal standards were homogenized with ice-cold
SP:SAMPLEPREP_SUMMARY            	acetonitrile:water (50:50) and centrifuged at 2,300 × g for 5 min at 4 °C.
SP:SAMPLEPREP_SUMMARY            	The supernatant was filtered through a 5-kDa cut-off filter (Ultrafree-MC-PLHCC,
SP:SAMPLEPREP_SUMMARY            	Human Metabolome Technologies) at 9,100 × g for 2 h at 4 °C, dried in a
SP:SAMPLEPREP_SUMMARY            	centrifugal evaporator at 1,500 rpm at 1,000 Pa, and resuspended in 50 μl
SP:SAMPLEPREP_SUMMARY            	of ultrapure water before metabolome analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	CE
CH:INSTRUMENT_NAME               	Agilent 7100 CE
CH:COLUMN_NAME                   	Fused silica capillary i.d. 50 μm × 80 cm
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent CE-TOFMS
MS:INSTRUMENT_TYPE               	Other
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	The spectrometer was scanned from m/z 50 to 1,000. Peaks were extracted using
MS:MS_COMMENTS                   	automatic integration software MasterHands (ver.2.16.0.15 Keio University).
MS:MS_COMMENTS                   	Signal peaks corresponding to isotopomers, adduct ions, and other product ions
MS:MS_COMMENTS                   	of known metabolites were excluded, and remaining peaks were annotated with
MS:MS_COMMENTS                   	putative metabolites from the HMT metabolite database based on their migration
MS:MS_COMMENTS                   	time and m/z values. Peak areas were normalized to internal standards and sample
MS:MS_COMMENTS                   	amounts.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Peak area
MS_METABOLITE_DATA_START
Samples	WT1	WT2	WT3	WT4	WT5	WT6	KO1	KO2	KO3	KO4	KO5	KO6
Factors	Genotype:Wild-type	Genotype:Wild-type	Genotype:Wild-type	Genotype:Wild-type	Genotype:Wild-type	Genotype:Wild-type	Genotype:Pnpla8-knockout	Genotype:Pnpla8-knockout	Genotype:Pnpla8-knockout	Genotype:Pnpla8-knockout	Genotype:Pnpla8-knockout	Genotype:Pnpla8-knockout
1-Aminocyclopentanecarboxylic acid	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	9.4E-05	N.D.	N.D.	N.D.	N.D.	N.D.
1-Aminocyclopropane-1-carboxylic acid	1.3E-03	9.5E-04	7.8E-04	1.1E-03	9.3E-04	7.9E-04	7.8E-04	6.9E-04	5.2E-04	6.2E-04	7.7E-04	7.8E-04
1-Methyl-4-imidazoleacetic acid	7.1E-04	6.6E-04	5.8E-04	1.1E-03	3.0E-04	2.6E-04	4.1E-04	3.4E-04	3.1E-04	2.3E-04	3.1E-04	5.4E-04
1-Methyladenosine	6.5E-05	1.4E-04	1.2E-04	1.1E-04	8.6E-05	6.9E-05	1.1E-04	1.5E-04	1.1E-04	7.0E-05	8.2E-05	1.2E-04
1-Methylhistamine	7.2E-05	1.5E-04	9.4E-05	6.9E-05	N.D.	4.5E-05	7.0E-05	8.1E-05	9.0E-05	N.D.	N.D.	3.9E-05
1-Methylnicotinamide	5.2E-04	4.6E-04	5.0E-04	3.1E-04	1.1E-03	9.7E-04	1.5E-03	1.7E-03	1.5E-03	1.3E-03	1.2E-03	1.0E-03
1-Pyrroline 5-carboxylic acid	3.9E-04	6.4E-04	3.5E-04	4.1E-04	5.2E-04	5.8E-04	9.8E-04	1.1E-03	5.8E-04	6.3E-04	7.5E-04	6.8E-04
1H-Imidazole-4-propionic acid	N.D.	1.6E-04	N.D.	6.8E-04	2.0E-04	4.6E-04	6.4E-05	4.5E-04	1.4E-04	3.2E-04	3.0E-04	1.9E-04
2-Amino-2-(hydroxymethyl)-1,3-propanediol	N.D.	N.D.	1.1E-04	N.D.	2.0E-01	3.0E-01	9.8E-05	N.D.	1.0E-04	3.2E-01	2.1E-01	N.D.
2-Aminoadipic acid	3.4E-03	1.9E-03	8.1E-04	2.5E-03	2.1E-03	8.5E-03	2.9E-03	5.7E-03	3.5E-03	4.2E-03	1.0E-02	3.8E-03
2-Aminoisobutyric acid	1.6E-02	2.0E-02	1.4E-02	1.8E-02	5.2E-03	4.6E-03	1.6E-02	1.6E-02	7.4E-03	7.1E-03	8.4E-03	6.5E-03
2-Methylserine	3.6E-04	3.7E-04	1.5E-04	1.0E-03	2.6E-04	2.2E-04	2.3E-04	3.1E-04	2.4E-04	2.9E-04	2.5E-04	6.3E-04
2,3-Diaminopropionic acid	N.D.	1.3E-04	5.0E-05	9.5E-05	7.6E-05	2.1E-04	N.D.	N.D.	4.4E-05	N.D.	9.5E-05	N.D.
2,4-Diaminobutyric acid	2.8E-04	4.3E-04	2.0E-04	6.1E-04	1.8E-04	2.7E-04	1.5E-04	1.2E-04	2.5E-04	2.3E-04	2.7E-04	2.5E-04
2,6-Diaminopimelic acid	N.D.	N.D.	N.D.	N.D.	5.1E-05	4.4E-05	7.0E-05	5.9E-05	4.8E-05	4.8E-05	8.4E-05	N.D.
2'-Deoxycytidine	1.3E-04	9.8E-05	9.3E-05	2.4E-04	N.D.	N.D.	6.5E-05	8.6E-05	5.2E-05	N.D.	N.D.	5.8E-05
3-Amino-2-piperidone	5.6E-05	N.D.	N.D.	5.9E-05	N.D.	N.D.	6.8E-05	8.6E-05	6.6E-05	1.3E-04	N.D.	5.7E-05
3-Aminobutyric acid	5.7E-04	9.5E-04	4.7E-04	8.2E-04	8.2E-04	9.2E-04	2.9E-03	1.4E-03	9.0E-04	1.1E-03	1.1E-03	1.5E-03
3-Aminoisobutyric acid	5.2E-03	3.7E-03	3.9E-03	7.7E-03	1.7E-03	3.6E-03	4.6E-03	5.3E-03	2.6E-03	2.8E-03	5.5E-03	5.1E-03
3-Methylhistidine	6.1E-04	6.2E-04	5.5E-04	6.8E-04	1.9E-03	1.5E-03	2.2E-03	2.6E-03	1.7E-03	2.2E-03	2.3E-03	1.8E-03
4-Amino-3-hydroxybutyric acid	N.D.	N.D.	N.D.	N.D.	1.6E-04	N.D.	1.3E-04	2.5E-04	1.5E-04	1.4E-04	1.4E-04	1.7E-04
4-Guanidinobutyric acid	8.9E-04	1.0E-03	2.2E-03	2.2E-03	6.3E-03	4.9E-03	4.4E-03	1.2E-02	9.3E-03	1.4E-02	7.1E-03	6.2E-03
5-Aminovaleric acid	3.6E-04	6.7E-04	4.1E-04	8.5E-04	9.5E-03	8.2E-03	6.1E-03	1.4E-02	6.9E-03	1.1E-02	9.1E-03	9.8E-03
5,6,7,8-Tetrahydrobiopterin	4.3E-04	1.9E-04	3.1E-04	3.4E-04	4.6E-04	3.8E-04	3.6E-04	3.0E-04	3.1E-04	3.4E-04	6.1E-04	4.4E-04
5'-Deoxy-5'-methylthioadenosine	6.6E-04	6.2E-04	4.7E-04	5.9E-04	5.8E-04	4.6E-04	5.1E-04	4.5E-04	2.6E-04	4.0E-04	4.5E-04	3.4E-04
6-Aminohexanoic acid	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	9.0E-05	N.D.	N.D.	N.D.	N.D.
7-Methylguanine	N.D.	4.2E-05	N.D.	N.D.	N.D.	N.D.	3.6E-05	3.8E-05	5.9E-05	N.D.	N.D.	N.D.
7,8-Dihydrobiopterin	1.5E-04	2.3E-04	1.1E-04	1.5E-04	2.8E-04	2.0E-04	3.2E-04	3.7E-04	1.5E-04	2.4E-04	1.9E-04	2.8E-04
Acetoacetamide	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	1.0E-04	1.9E-04	1.2E-04	N.D.	N.D.	1.3E-04
Adenine	9.7E-04	2.1E-03	9.6E-04	1.5E-03	2.0E-03	1.6E-03	1.7E-03	2.2E-03	1.2E-03	2.2E-03	1.9E-03	1.6E-03
Adenosine	1.7E-02	7.5E-03	1.5E-02	8.8E-03	1.6E-02	1.4E-02	4.3E-02	1.7E-02	1.8E-02	1.7E-02	1.5E-02	2.2E-02
ADMA	3.1E-04	2.0E-04	1.9E-04	2.4E-04	2.1E-04	2.2E-04	3.1E-04	5.3E-04	2.7E-04	3.2E-04	3.1E-04	3.5E-04
Ala	5.3E-01	6.9E-01	3.4E-01	6.4E-01	2.8E-01	3.4E-01	2.3E-01	4.4E-01	2.7E-01	2.8E-01	4.2E-01	4.6E-01
Ala-Ala	1.3E-03	1.1E-03	1.1E-03	1.2E-03	1.0E-03	1.1E-03	9.4E-04	8.9E-04	8.6E-04	1.3E-03	1.4E-03	1.4E-03
allo-Threonine	N.D.	N.D.	2.5E-04	N.D.	N.D.	8.6E-05	3.3E-04	2.1E-04	2.1E-04	1.1E-04	N.D.	1.4E-04
Aminoacetone	N.D.	6.3E-04	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Anserine_divalent	1.2E-04	1.1E-04	1.1E-04	1.2E-04	4.2E-04	4.3E-04	2.5E-04	2.8E-04	3.2E-04	3.8E-04	3.6E-04	3.3E-04
Arg	2.9E-04	4.4E-04	2.8E-04	6.2E-04	3.0E-04	2.4E-04	4.2E-04	6.9E-04	3.6E-04	3.2E-04	3.4E-04	6.7E-04
Arg-Glu	7.5E-05	3.7E-05	3.8E-05	4.0E-05	N.D.	N.D.	3.1E-05	4.0E-05	N.D.	N.D.	N.D.	5.2E-05
Argininosuccinic acid	3.0E-04	1.0E-03	5.2E-04	8.5E-04	1.3E-03	8.5E-04	1.2E-03	1.3E-03	5.4E-04	9.1E-04	1.0E-03	1.2E-03
Asn	1.3E-02	1.6E-02	1.2E-02	1.2E-02	1.2E-02	9.1E-03	1.0E-02	1.5E-02	9.3E-03	8.3E-03	9.8E-03	1.1E-02
Asp	8.2E-02	1.6E-01	1.1E-01	1.6E-01	4.4E-02	5.4E-02	1.4E-01	1.2E-01	5.6E-02	3.7E-02	5.5E-02	1.9E-01
Betaine	1.5E-02	2.9E-02	1.3E-02	4.0E-02	1.5E-02	1.3E-02	5.9E-03	8.0E-03	7.3E-03	1.4E-02	1.1E-02	7.7E-03
Betaine aldehyde_+H2O	2.2E-03	1.1E-03	4.7E-03	5.2E-04	1.5E-03	1.4E-03	5.4E-03	5.9E-03	2.0E-03	1.5E-03	1.8E-03	1.8E-03
Betonicine	N.D.	N.D.	N.D.	N.D.	2.2E-04	1.3E-04	N.D.	1.0E-04	9.8E-05	1.5E-04	1.2E-04	1.2E-04
Butyrylcarnitine	1.3E-02	5.5E-03	9.4E-04	7.3E-03	4.1E-03	6.6E-03	1.3E-03	5.3E-03	1.0E-03	6.1E-03	5.1E-03	5.0E-03
Carboxymethyllysine	7.3E-05	1.1E-04	6.5E-05	9.8E-05	1.6E-04	1.5E-04	2.2E-04	2.0E-04	1.8E-04	1.8E-04	1.4E-04	1.6E-04
Carnitine	3.6E-02	4.6E-02	3.8E-02	4.6E-02	6.9E-02	6.2E-02	5.9E-02	5.8E-02	5.4E-02	6.2E-02	7.9E-02	4.3E-02
Carnosine	7.6E-05	N.D.	5.6E-05	4.6E-05	N.D.	6.2E-05	N.D.	5.4E-05	N.D.	N.D.	N.D.	7.1E-05
Choline	5.7E-02	2.5E-02	6.3E-02	1.6E-02	4.0E-02	4.1E-02	3.6E-02	4.3E-02	2.4E-02	3.5E-02	3.4E-02	2.0E-02
cis-4-Hydroxyproline	1.6E-04	2.0E-04	1.1E-04	1.3E-04	2.0E-04	1.6E-04	3.1E-04	2.9E-04	1.6E-04	2.3E-04	2.3E-04	2.2E-04
Citrulline	2.7E-03	7.6E-03	3.5E-03	5.8E-03	7.0E-03	7.1E-03	8.6E-03	8.0E-03	6.6E-03	6.9E-03	7.7E-03	5.4E-03
Creatine	3.6E-02	4.5E-02	3.4E-02	4.5E-02	3.6E-02	6.7E-02	4.8E-02	4.5E-02	3.7E-02	5.3E-02	6.6E-02	4.1E-02
Creatinine	4.9E-04	5.3E-04	5.4E-04	6.3E-04	6.9E-04	9.3E-04	3.6E-04	6.6E-04	1.4E-03	7.2E-04	8.5E-04	4.4E-04
Cys	4.3E-04	3.9E-04	3.4E-04	1.4E-04	5.2E-04	4.0E-04	3.2E-04	4.2E-04	4.1E-04	4.4E-04	6.2E-04	3.9E-04
Cystathionine	1.4E-02	9.6E-03	6.7E-03	1.0E-02	2.6E-03	3.1E-03	2.5E-03	6.3E-03	2.7E-03	2.9E-03	5.5E-03	2.1E-03
Cysteine glutathione disulfide	2.5E-04	1.6E-04	1.4E-04	1.1E-04	1.8E-04	1.8E-04	8.4E-05	1.2E-04	1.2E-04	1.9E-04	2.4E-04	1.1E-04
Cytidine	1.0E-03	9.0E-04	7.7E-04	1.4E-03	3.9E-04	2.6E-04	6.2E-04	8.1E-04	4.7E-04	2.5E-04	2.6E-04	5.5E-04
Cytosine	5.3E-05	N.D.	N.D.	1.0E-04	N.D.	7.9E-05	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Diethanolamine	4.4E-04	2.5E-04	1.9E-04	2.5E-04	5.0E-04	4.3E-04	4.4E-04	5.7E-04	1.9E-04	1.8E-04	1.4E-04	3.3E-04
Dyphylline	4.4E-03	8.1E-03	4.7E-03	9.1E-03	8.8E-03	9.3E-03	3.2E-03	3.8E-03	5.6E-03	8.7E-03	7.8E-03	4.9E-03
Ectoine	N.D.	N.D.	N.D.	N.D.	4.1E-04	3.5E-04	1.0E-04	2.9E-04	2.7E-04	8.3E-04	5.4E-04	2.0E-04
Ergothioneine	5.8E-03	4.7E-03	4.6E-03	7.7E-03	3.2E-02	2.2E-02	1.4E-02	1.8E-02	1.3E-02	1.9E-02	2.9E-02	1.6E-02
Ethanolamine	1.4E-03	1.0E-03	1.5E-03	1.1E-03	1.1E-03	9.3E-04	1.5E-03	1.2E-03	1.0E-03	1.1E-03	1.1E-03	8.9E-04
GABA	3.4E-03	2.3E-03	2.1E-03	4.9E-03	5.3E-03	7.2E-03	3.4E-03	5.5E-03	3.7E-03	6.0E-03	9.7E-03	4.1E-03
Gln	3.2E-01	3.8E-01	3.7E-01	3.8E-01	4.7E-01	3.6E-01	3.6E-01	5.0E-01	3.7E-01	2.8E-01	3.7E-01	4.8E-01
Glu	1.6E-01	1.6E-01	1.4E-01	1.9E-01	1.0E-01	1.4E-01	2.8E-01	2.1E-01	1.7E-01	7.9E-02	1.6E-01	3.9E-01
Glu-Glu	6.6E-05	8.4E-05	5.7E-05	4.6E-05	5.9E-05	4.9E-05	N.D.	5.6E-05	5.9E-05	N.D.	5.0E-05	8.2E-05
Gluconolactone	1.9E-02	1.4E-02	1.4E-02	1.5E-02	1.3E-02	1.2E-02	1.1E-02	1.2E-02	9.6E-03	9.7E-03	1.0E-02	8.7E-03
Glucosamine	5.5E-04	8.1E-04	8.0E-04	1.2E-03	2.0E-03	1.6E-03	7.0E-04	4.9E-04	7.9E-04	1.8E-03	1.3E-03	2.5E-04
Glutathione (GSH)	7.4E-01	7.0E-01	6.2E-01	5.6E-01	7.3E-01	7.6E-01	5.5E-01	5.4E-01	5.5E-01	7.5E-01	8.0E-01	7.9E-01
Glutathione (GSSG)_divalent	5.6E-02	1.3E-01	4.4E-02	4.9E-02	1.5E-01	1.0E-01	1.3E-01	1.1E-01	4.1E-02	1.1E-01	6.3E-02	1.9E-01
Gly	7.4E-02	1.2E-01	9.8E-02	6.7E-02	1.5E-01	1.4E-01	1.4E-01	1.8E-01	1.2E-01	1.4E-01	1.6E-01	1.6E-01
Gly-Gly	9.7E-04	9.5E-04	8.2E-04	7.0E-04	5.6E-04	4.2E-04	6.6E-04	8.9E-04	6.2E-04	5.6E-04	6.9E-04	9.0E-04
Gly-Leu	1.0E-03	9.9E-04	9.4E-04	1.1E-03	9.3E-04	8.9E-04	9.4E-04	8.0E-04	2.7E-04	4.2E-04	3.6E-04	8.3E-04
Glycerol	1.7E-01	1.6E-01	1.4E-01	1.7E-01	1.3E-01	1.6E-01	1.3E-01	1.3E-01	1.5E-01	1.5E-01	1.1E-01	1.4E-01
Glycerophosphocholine	1.1E-01	1.4E-01	9.3E-02	1.7E-01	5.1E-02	4.8E-02	4.6E-02	4.9E-02	3.2E-02	4.3E-02	4.5E-02	3.8E-02
Guanidinosuccinic acid	5.8E-04	3.8E-04	3.0E-04	2.2E-04	6.0E-03	3.1E-03	2.2E-03	2.4E-03	1.3E-03	2.3E-03	2.8E-03	5.3E-03
Guanidoacetic acid	1.6E-03	2.1E-03	1.8E-03	1.3E-03	1.2E-03	1.7E-03	1.5E-03	1.4E-03	1.1E-03	1.0E-03	1.0E-03	2.0E-03
Guanine	6.6E-05	1.8E-04	9.9E-05	1.2E-04	1.4E-04	8.7E-05	1.7E-04	2.1E-04	1.1E-04	1.3E-04	1.2E-04	1.8E-04
Guanosine	2.5E-03	1.3E-03	2.4E-03	1.7E-03	3.1E-03	3.2E-03	3.6E-03	3.5E-03	2.2E-03	3.7E-03	2.5E-03	3.3E-03
Hexylamine	5.7E-05	7.2E-05	6.0E-05	6.2E-05	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	3.8E-04
His	7.2E-02	8.8E-02	7.6E-02	9.5E-02	8.9E-02	6.9E-02	8.6E-02	8.3E-02	6.6E-02	5.4E-02	7.2E-02	7.9E-02
Histamine	N.D.	N.D.	N.D.	N.D.	4.6E-05	N.D.	N.D.	N.D.	4.4E-05	N.D.	N.D.	N.D.
Homoarginine	1.4E-04	7.7E-05	6.8E-05	1.0E-04	7.8E-05	1.1E-04	7.9E-05	1.3E-04	7.2E-05	1.6E-04	1.0E-04	7.2E-05
Homocarnosine	N.D.	N.D.	N.D.	N.D.	5.0E-05	5.2E-05	N.D.	3.6E-05	4.1E-05	5.7E-05	4.9E-05	3.9E-05
Homocitrulline	8.8E-05	7.8E-05	5.1E-05	5.2E-05	3.0E-04	2.3E-04	4.3E-04	4.8E-04	2.5E-04	2.2E-04	2.7E-04	4.0E-04
Homoserine	1.7E-03	9.3E-04	1.0E-03	1.8E-03	3.6E-04	4.4E-04	2.9E-04	4.4E-04	2.2E-04	3.5E-04	4.4E-04	3.8E-04
Hydroxyproline	5.1E-03	5.3E-03	4.0E-03	6.7E-03	3.8E-03	4.9E-03	1.4E-03	4.5E-03	2.7E-03	4.7E-03	4.1E-03	3.9E-03
Hypotaurine	2.1E-02	1.0E-02	9.9E-03	9.3E-03	8.6E-03	9.6E-03	1.4E-02	1.1E-02	9.4E-03	8.3E-03	1.4E-02	7.9E-03
Hypoxanthine	4.1E-03	1.1E-03	2.5E-03	2.6E-03	7.2E-03	6.4E-03	3.6E-03	2.7E-03	4.6E-03	7.5E-03	5.9E-03	3.1E-03
Ile	4.1E-02	9.9E-02	5.9E-02	4.8E-02	7.1E-02	4.5E-02	7.2E-02	9.1E-02	5.5E-02	4.8E-02	8.0E-02	5.9E-02
Imidazolelactic acid	2.7E-04	2.3E-04	2.2E-04	2.5E-04	1.7E-04	1.3E-04	1.0E-04	1.2E-04	1.1E-04	1.1E-04	1.3E-04	1.2E-04
Inosine	2.1E-02	7.2E-03	1.5E-02	1.2E-02	3.3E-02	3.2E-02	2.1E-02	1.6E-02	1.8E-02	3.0E-02	2.7E-02	1.2E-02
Isoglutamic acid	2.1E-03	3.1E-03	9.6E-04	1.2E-03	1.2E-03	1.4E-03	1.6E-03	1.6E-03	8.1E-04	9.1E-04	1.7E-03	1.2E-03
Isovalerylcarnitine	1.0E-03	9.9E-04	7.7E-05	8.3E-04	2.9E-04	5.6E-04	1.1E-04	2.8E-04	9.7E-05	4.2E-04	6.7E-04	2.1E-04
Kynurenine	N.D.	8.9E-05	6.7E-05	8.3E-05	7.6E-05	1.5E-04	6.1E-05	9.5E-05	1.3E-04	9.4E-05	2.0E-04	N.D.
Leu	8.3E-02	1.6E-01	1.0E-01	9.4E-02	1.3E-01	9.5E-02	1.1E-01	1.5E-01	9.8E-02	1.0E-01	1.4E-01	1.0E-01
Lys	1.0E-01	1.0E-01	8.3E-02	7.6E-02	9.0E-02	7.5E-02	1.6E-01	1.5E-01	1.0E-01	6.9E-02	9.7E-02	1.1E-01
Malonylcarnitine	2.9E-04	4.7E-04	2.3E-04	5.3E-04	3.7E-04	2.8E-04	4.6E-04	4.1E-04	3.2E-04	2.9E-04	4.5E-04	3.2E-04
Met	1.4E-02	5.5E-03	6.0E-03	1.3E-02	5.3E-03	3.8E-03	4.3E-03	5.7E-03	5.5E-03	3.9E-03	3.8E-03	4.7E-03
Methionine sulfoxide	6.8E-04	2.6E-04	2.6E-04	8.1E-04	2.6E-04	2.0E-04	2.5E-04	3.5E-04	1.8E-04	2.3E-04	2.0E-04	2.2E-04
Methylguanidine	N.D.	N.D.	N.D.	N.D.	N.D.	3.9E-04	N.D.	N.D.	N.D.	4.7E-04	5.0E-04	N.D.
Metronidazole	7.6E-05	1.3E-04	5.6E-05	1.5E-04	2.1E-04	1.5E-04	2.1E-04	2.3E-04	1.1E-04	1.5E-04	1.6E-04	2.3E-04
N-Acetylgalactosamine or N-Acetylmannosamine	4.6E-04	4.3E-04	3.1E-04	4.5E-04	4.6E-04	4.7E-04	4.5E-04	3.5E-04	N.D.	4.4E-04	3.5E-04	3.4E-04
N-Acetylglucosylamine	1.6E-04	8.7E-05	1.3E-04	1.0E-04	1.7E-04	1.3E-04	1.1E-04	8.9E-05	9.1E-05	9.2E-05	9.9E-05	N.D.
N-Acetylhistidine	1.3E-03	9.1E-04	1.2E-03	1.2E-03	7.2E-04	6.8E-04	1.1E-03	6.5E-04	6.8E-04	5.5E-04	8.6E-04	9.9E-04
N-Acetyllysine	1.8E-03	1.7E-03	1.7E-03	1.7E-03	1.7E-03	1.6E-03	1.7E-03	2.1E-03	1.4E-03	1.8E-03	1.8E-03	1.9E-03
N-Acetylornithine	5.6E-04	5.4E-04	4.6E-04	4.7E-04	4.1E-04	4.4E-04	4.3E-04	5.1E-04	3.6E-04	4.9E-04	5.7E-04	6.0E-04
N-Acetylputrescine	N.D.	N.D.	7.0E-05	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetylserine	2.8E-04	5.6E-04	4.8E-04	N.D.	3.2E-04	N.D.	3.1E-04	3.3E-04	N.D.	3.2E-04	3.5E-04	3.5E-04
N-Ethylmaleimide_+H2O	N.D.	N.D.	N.D.	N.D.	2.5E-04	1.9E-04	3.1E-04	3.4E-04	2.1E-04	3.1E-04	2.6E-04	2.5E-04
N-Methylalanine	4.8E-04	N.D.	N.D.	2.8E-04	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N,N-Dimethylglycine	1.3E-02	8.9E-03	5.6E-03	1.1E-02	1.2E-02	1.2E-02	4.0E-03	6.9E-03	4.7E-03	1.5E-02	1.1E-02	5.6E-03
N1-Methyl-4-pyridone-5-carboxamide	N.D.	2.2E-04	1.8E-04	1.4E-04	4.0E-04	3.0E-04	2.8E-04	3.4E-04	4.0E-04	2.6E-04	4.0E-04	1.5E-04
N5-Ethylglutamine	3.4E-04	1.3E-04	1.7E-04	3.4E-04	6.3E-04	4.8E-04	1.1E-03	1.5E-03	9.6E-04	8.7E-04	1.0E-03	1.2E-03
N6-Acetyllysine	7.0E-04	4.1E-04	5.2E-04	3.4E-04	3.4E-04	3.6E-04	6.7E-04	5.7E-04	3.6E-04	3.4E-04	4.3E-04	3.5E-04
N6-Methyllysine	2.3E-03	1.2E-03	1.3E-03	1.3E-03	3.6E-03	2.3E-03	2.2E-03	6.0E-03	2.1E-03	2.3E-03	1.8E-03	2.0E-03
N8-Acetylspermidine	3.9E-04	1.9E-04	3.0E-04	2.6E-04	3.4E-04	3.8E-04	6.2E-04	5.1E-04	5.2E-04	4.7E-04	4.9E-04	3.0E-04
Nicotinamide	1.3E-01	6.3E-02	8.2E-02	9.9E-02	7.6E-02	6.5E-02	9.8E-02	7.8E-02	8.8E-02	8.1E-02	7.9E-02	1.0E-01
NMN	2.5E-04	3.2E-04	3.0E-04	3.0E-04	6.0E-04	3.5E-04	7.9E-04	5.8E-04	5.0E-04	4.8E-04	6.3E-04	4.1E-04
Nω-Methylarginine	1.4E-04	5.6E-05	4.1E-05	1.0E-04	4.5E-05	8.8E-05	5.1E-05	1.2E-04	5.9E-05	7.4E-05	1.3E-04	8.4E-05
O-Acetylcarnitine	3.0E-02	4.0E-02	3.5E-02	3.7E-02	6.5E-02	6.0E-02	4.5E-02	4.9E-02	4.3E-02	6.2E-02	5.8E-02	4.6E-02
Octanoylcarnitine	6.3E-05	7.3E-05	N.D.	8.5E-05	5.8E-05	1.5E-04	4.7E-05	5.5E-05	N.D.	1.4E-04	8.8E-05	1.5E-04
Ophthalmic acid	1.0E-02	2.9E-02	8.3E-03	4.0E-02	1.5E-03	1.7E-03	2.7E-03	2.4E-03	8.9E-04	2.2E-03	1.1E-03	2.1E-03
Ornithine	8.2E-02	4.1E-02	3.0E-02	7.1E-02	3.4E-02	4.7E-02	4.2E-02	4.6E-02	3.4E-02	4.2E-02	6.8E-02	4.1E-02
Phe	2.4E-02	3.4E-02	2.7E-02	3.5E-02	4.3E-02	2.9E-02	2.7E-02	3.3E-02	2.7E-02	2.6E-02	3.9E-02	2.0E-02
Phosphorylcholine	2.5E-02	2.1E-02	4.2E-02	1.1E-02	3.8E-02	6.3E-02	1.6E-02	2.2E-02	1.9E-02	3.6E-02	3.4E-02	1.8E-02
Pipecolic acid	6.3E-04	2.9E-04	3.0E-04	6.2E-04	1.1E-03	1.1E-03	1.4E-03	1.5E-03	1.1E-03	1.5E-03	1.9E-03	1.4E-03
Piperidine	N.D.	N.D.	N.D.	N.D.	6.8E-05	N.D.	N.D.	N.D.	N.D.	5.3E-05	N.D.	N.D.
Pro	5.9E-02	7.6E-02	5.0E-02	6.0E-02	4.6E-02	5.1E-02	3.0E-02	6.7E-02	4.2E-02	4.0E-02	6.7E-02	4.0E-02
Pterin	N.D.	N.D.	N.D.	N.D.	7.0E-05	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Putrescine	4.1E-04	2.8E-04	1.2E-03	3.5E-04	1.8E-04	5.3E-04	2.2E-04	2.6E-04	3.5E-04	3.1E-04	3.1E-04	3.6E-04
Pyridoxal	1.6E-04	8.4E-05	1.2E-04	1.2E-04	1.2E-04	1.2E-04	1.4E-04	1.3E-04	9.0E-05	1.1E-04	1.2E-04	1.9E-04
Pyridoxamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	5.3E-05	N.D.	N.D.	4.7E-05	5.1E-05
Pyridoxamine 5'-phosphate	8.7E-04	6.5E-04	7.1E-04	7.2E-04	1.4E-03	1.2E-03	1.4E-03	1.5E-03	1.1E-03	1.3E-03	1.6E-03	1.3E-03
Riboflavin	N.D.	1.5E-04	1.4E-04	1.7E-04	2.3E-04	2.1E-04	1.8E-04	1.5E-04	1.9E-04	1.8E-04	2.3E-04	1.8E-04
S-Adenosylhomocysteine	2.0E-03	9.3E-04	1.2E-03	1.3E-03	2.2E-03	1.9E-03	1.5E-03	3.0E-03	1.8E-03	2.4E-03	2.9E-03	1.5E-03
S-Adenosylmethionine	1.2E-02	8.1E-03	6.9E-03	9.4E-03	7.3E-03	6.6E-03	5.7E-03	5.6E-03	4.4E-03	5.3E-03	5.7E-03	7.1E-03
S-Lactoylglutathione	7.8E-04	5.0E-04	5.6E-04	7.1E-04	3.9E-04	6.1E-04	3.6E-04	3.4E-04	3.8E-04	5.3E-04	5.9E-04	4.6E-04
S-Methylglutathione	1.3E-03	1.8E-03	1.2E-03	1.1E-03	1.6E-03	1.7E-03	1.0E-03	1.2E-03	9.0E-04	1.6E-03	1.7E-03	2.3E-03
S-Methylmethionine	2.0E-03	1.5E-03	1.2E-03	1.7E-03	2.5E-03	2.7E-03	4.0E-03	5.9E-03	3.3E-03	2.9E-03	3.0E-03	6.4E-03
Saccharopine	5.4E-04	5.9E-04	1.4E-04	3.6E-04	2.2E-04	1.2E-03	2.5E-04	1.7E-04	1.1E-04	6.1E-04	1.5E-03	9.4E-04
Sarcosine	1.6E-02	3.8E-03	4.0E-03	1.2E-02	1.1E-02	9.8E-03	3.0E-03	1.1E-02	6.3E-03	1.3E-02	1.4E-02	3.0E-03
SDMA	1.4E-04	1.2E-04	1.3E-04	1.8E-04	1.6E-04	1.1E-04	3.0E-04	2.4E-04	1.9E-04	1.8E-04	2.2E-04	2.5E-04
Ser	2.2E-02	5.2E-02	4.0E-02	2.6E-02	5.1E-02	2.8E-02	3.8E-02	4.5E-02	3.1E-02	3.2E-02	4.2E-02	4.3E-02
Ser-Glu	7.3E-05	9.5E-05	7.7E-05	7.3E-05	6.7E-05	N.D.	4.5E-05	5.1E-05	4.8E-05	7.2E-05	N.D.	8.9E-05
Serotonin	2.4E-04	2.9E-04	2.2E-04	2.2E-04	2.8E-04	1.8E-04	2.9E-04	2.8E-04	4.3E-04	3.7E-04	2.2E-04	1.6E-04
Spermidine	1.7E-03	1.1E-03	1.2E-03	1.8E-03	1.8E-03	2.1E-03	1.6E-03	1.8E-03	2.0E-03	2.6E-03	2.3E-03	1.7E-03
Spermine	5.1E-04	3.0E-04	2.3E-04	3.2E-04	3.1E-04	3.3E-04	3.5E-04	3.2E-04	4.2E-04	4.8E-04	3.5E-04	1.5E-04
Stachydrine	6.8E-04	1.3E-03	5.3E-04	2.4E-03	1.9E-02	9.8E-03	2.3E-03	1.0E-02	8.5E-03	1.7E-02	1.3E-02	1.2E-02
Taurine	1.8E-01	9.3E-02	1.8E-01	6.1E-02	1.4E-01	1.4E-01	2.0E-01	2.0E-01	1.6E-01	1.6E-01	1.6E-01	1.6E-01
Taurocyamine	1.7E-03	2.4E-03	1.3E-03	1.8E-03	6.4E-04	6.9E-04	5.8E-04	5.7E-04	3.5E-04	5.8E-04	5.3E-04	5.9E-04
Theobromine	6.7E-04	8.6E-04	6.2E-04	7.9E-04	6.7E-04	5.3E-04	5.8E-04	4.1E-04	4.2E-04	4.9E-04	5.0E-04	5.9E-04
Thiamine	1.6E-04	6.3E-05	7.2E-05	1.1E-04	4.7E-04	5.7E-04	1.4E-04	2.0E-04	1.8E-04	5.3E-04	4.9E-04	2.9E-04
Thiamine phosphate	4.4E-04	2.4E-04	3.1E-04	4.8E-04	8.6E-04	7.5E-04	6.9E-04	7.1E-04	5.5E-04	8.2E-04	8.7E-04	1.0E-03
Thiaproline	6.2E-04	7.8E-04	6.4E-04	3.7E-04	8.3E-04	5.5E-04	6.6E-04	9.6E-04	5.5E-04	6.5E-04	6.3E-04	5.9E-04
Thr	3.0E-02	6.1E-02	3.7E-02	2.6E-02	4.0E-02	2.5E-02	3.4E-02	4.8E-02	3.0E-02	2.8E-02	3.2E-02	3.5E-02
threo-β-Methylaspartic acid	7.2E-04	8.1E-04	6.9E-04	4.6E-04	3.9E-04	4.4E-04	7.2E-04	8.3E-04	4.0E-04	5.0E-04	4.6E-04	5.1E-04
trans-Glutaconic acid	1.4E-03	6.5E-04	4.2E-04	9.9E-04	N.D.	8.9E-04	3.4E-04	4.1E-04	N.D.	6.9E-04	3.7E-04	3.5E-04
Triethanolamine	2.4E-04	2.4E-04	2.2E-04	2.6E-04	2.4E-04	1.8E-04	1.6E-04	1.9E-04	2.6E-04	2.2E-04	2.2E-04	2.2E-04
Trigonelline	3.1E-03	1.6E-03	2.0E-03	3.7E-03	2.7E-03	2.1E-03	2.8E-04	2.3E-03	1.5E-03	2.8E-03	2.1E-03	1.9E-03
Trimethylamine	2.6E-03	1.3E-03	2.5E-03	5.0E-03	1.6E-03	2.1E-03	3.8E-04	6.5E-04	1.2E-03	2.0E-03	1.8E-03	N.D.
Trimethylamine N-oxide	9.5E-03	1.4E-02	7.3E-03	2.0E-02	7.6E-03	5.6E-03	3.1E-03	1.1E-02	6.9E-03	9.5E-03	6.4E-03	3.5E-03
Trp	3.2E-03	5.2E-03	4.0E-03	5.1E-03	5.9E-03	5.0E-03	3.2E-03	4.0E-03	4.1E-03	3.7E-03	6.6E-03	3.4E-03
Tyr	1.1E-02	1.2E-02	1.0E-02	1.6E-02	1.2E-02	1.2E-02	8.4E-03	1.2E-02	1.1E-02	1.0E-02	1.8E-02	1.0E-02
Tyr-Arg_divalent	8.6E-05	6.6E-05	5.6E-05	5.0E-05	6.9E-05	7.2E-05	6.3E-05	5.6E-05	9.5E-05	9.2E-05	8.8E-05	6.5E-05
Tyrosine methyl ester	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	4.6E-05	6.1E-05	4.2E-05	N.D.	5.7E-05	N.D.
Uracil	3.8E-04	3.0E-04	3.4E-04	4.6E-04	4.4E-04	5.9E-04	2.6E-04	2.7E-04	3.1E-04	5.3E-04	4.9E-04	1.9E-04
Urea	5.9E-02	5.8E-02	6.8E-02	1.1E-01	2.6E-01	2.2E-01	1.7E-01	1.4E-01	3.1E-01	2.8E-01	2.7E-01	8.2E-02
Uridine	3.2E-03	2.6E-03	3.1E-03	3.9E-03	3.8E-03	5.6E-03	2.1E-03	2.3E-03	2.1E-03	4.6E-03	4.8E-03	1.8E-03
Urocanic acid	1.8E-04	1.3E-04	N.D.	1.7E-04	N.D.	N.D.	N.D.	1.2E-04	N.D.	N.D.	N.D.	1.1E-04
Val	5.3E-02	1.2E-01	8.0E-02	4.2E-02	9.3E-02	6.1E-02	8.9E-02	1.2E-01	8.1E-02	8.6E-02	9.7E-02	8.5E-02
XC0001	N.D.	9.7E-05	N.D.	1.3E-04	1.2E-04	1.9E-04	N.D.	1.0E-04	1.3E-04	1.8E-04	1.8E-04	1.1E-04
XC0016	1.2E-03	1.1E-03	1.3E-03	2.3E-03	1.0E-03	1.1E-03	1.3E-03	1.5E-03	9.4E-04	1.7E-03	1.7E-03	1.6E-03
XC0040	2.1E-04	6.2E-05	N.D.	1.1E-04	3.5E-04	2.7E-04	1.3E-04	2.6E-04	2.0E-04	3.7E-04	2.6E-04	1.6E-04
XC0061	4.2E-03	4.4E-03	1.8E-03	5.3E-03	2.9E-03	4.1E-03	3.8E-03	4.1E-03	3.3E-03	3.5E-03	6.8E-03	2.3E-03
XC0071	5.2E-05	3.6E-05	5.0E-05	5.9E-05	6.2E-05	7.0E-05	9.6E-05	9.5E-05	9.2E-05	8.3E-05	9.3E-05	1.1E-04
XC0089	8.2E-05	5.6E-04	2.6E-04	1.7E-04	4.1E-04	1.4E-04	4.7E-04	5.9E-04	2.9E-04	1.5E-04	2.0E-04	3.1E-04
XC0126	3.4E-04	4.3E-04	3.7E-04	6.1E-04	4.6E-04	5.8E-04	6.2E-04	3.6E-04	3.1E-04	4.0E-04	4.3E-04	3.8E-04
XC0132	6.2E-04	6.5E-04	5.3E-04	6.2E-04	5.8E-04	6.5E-04	4.9E-04	5.2E-04	4.1E-04	5.0E-04	4.5E-04	5.1E-04
XC0137	3.2E-03	7.4E-03	3.6E-03	4.3E-03	5.9E-03	4.4E-03	7.1E-03	4.8E-03	1.9E-03	3.3E-03	3.4E-03	6.3E-03
β-Ala	2.4E-02	2.8E-02	2.0E-02	4.6E-02	1.4E-02	1.8E-02	2.1E-02	2.2E-02	1.5E-02	1.8E-02	3.1E-02	1.9E-02
β-Ala-Lys	6.2E-04	4.9E-04	6.0E-04	6.2E-04	7.0E-04	6.7E-04	4.3E-04	5.1E-04	5.9E-04	9.2E-04	8.8E-04	8.7E-04
γ-Butyrobetaine	2.8E-03	2.1E-03	2.0E-03	2.5E-03	3.6E-03	3.5E-03	3.3E-03	3.9E-03	2.5E-03	4.2E-03	4.1E-03	5.8E-03
γ-Glu-2-aminobutyric acid	1.6E-04	2.9E-04	1.9E-04	1.6E-03	N.D.	N.D.	9.7E-05	5.9E-05	3.2E-05	N.D.	N.D.	N.D.
γ-Glu-Cys	2.4E-03	1.7E-03	1.6E-03	2.8E-03	9.3E-04	6.0E-04	1.4E-03	1.5E-03	1.1E-03	5.1E-04	8.6E-04	1.6E-03
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG ID	m/z	migration time
1-Aminocyclopentanecarboxylic acid	C03969	130.086	9.54
1-Aminocyclopropane-1-carboxylic acid	C01234	102.055	7.16
1-Methyl-4-imidazoleacetic acid	C05828	141.066	8.27
1-Methyladenosine	C02494	282.119	9.99
1-Methylhistamine	C05127	126.103	4.96
1-Methylnicotinamide	C02918	137.071	7.39
1-Pyrroline 5-carboxylic acid	C03912	114.055	11.08
1H-Imidazole-4-propionic acid	No ID	141.065	8.15
2-Amino-2-(hydroxymethyl)-1,3-propanediol	C07182	122.081	8.31
2-Aminoadipic acid	C00956	162.076	10.96
2-Aminoisobutyric acid	C03665	104.071	9.67
2-Methylserine	C02115	120.065	10.38
2,3-Diaminopropionic acid	C03401,C06393	105.066	7.20
2,4-Diaminobutyric acid	C03283	119.081	6.93
2,6-Diaminopimelic acid	C00666	191.102	8.90
2'-Deoxycytidine	C00881	228.097	9.45
3-Amino-2-piperidone	No ID	115.085	7.65
3-Aminobutyric acid	No ID	104.071	8.00
3-Aminoisobutyric acid	C03284,C05145	104.071	7.89
3-Methylhistidine	C01152	170.092	7.54
4-Amino-3-hydroxybutyric acid	C03678	120.065	8.16
4-Guanidinobutyric acid	C01035	146.092	8.30
5-Aminovaleric acid	C00431	118.086	8.04
5,6,7,8-Tetrahydrobiopterin	C00272	242.125	9.68
5'-Deoxy-5'-methylthioadenosine	C00170	298.096	10.10
6-Aminohexanoic acid	C02378	132.103	8.41
7-Methylguanine	C02242	166.073	8.26
7,8-Dihydrobiopterin	C02953	240.109	10.96
Acetoacetamide	C11106	102.055	11.58
Adenine	C00147	136.061	7.67
Adenosine	C00212	268.103	9.89
ADMA	C03626	203.149	7.72
Ala	C00041,C00133,C01401	90.055	9.02
Ala-Ala	C00993	161.092	9.30
allo-Threonine	C05519	120.065	10.76
Aminoacetone	C01888	74.060	6.45
Anserine_divalent	C01262	121.068	6.89
Arg	C00062,C00792	175.119	7.16
Arg-Glu	No ID	304.162	7.56
Argininosuccinic acid	C03406	291.129	9.45
Asn	C00152,C01905,C16438	133.060	10.48
Asp	C00049,C00402,C16433	134.044	11.52
Betaine	C00719	119.089	11.25
Betaine aldehyde_+H2O	C00576	120.102	7.51
Betonicine	C08269	160.097	13.07
Butyrylcarnitine	C02862	232.154	9.60
Carboxymethyllysine	No ID	205.118	9.24
Carnitine	C00318,C00487,C15025	162.112	8.55
Carnosine	C00386	227.113	6.81
Choline	C00114	104.107	6.90
cis-4-Hydroxyproline	C03440	132.066	11.07
Citrulline	C00327	176.102	11.05
Creatine	C00300	132.076	8.89
Creatinine	C00791	114.066	7.33
Cys	C00097,C00736,C00793	122.027	11.29
Cystathionine	C00542,C02291	223.074	9.92
Cysteine glutathione disulfide	C05526	427.095	11.62
Cytidine	C00475	244.092	9.70
Cytosine	C00380	112.051	7.29
Diethanolamine	C06772	106.086	7.70
Dyphylline	C07819	255.107	21.66
Ectoine	C06231	143.081	9.48
Ergothioneine	C05570	230.095	17.19
Ethanolamine	C00189	62.060	6.40
GABA	C00334	104.071	7.74
Gln	C00064,C00303,C00819	147.076	10.73
Glu	C00025,C00217,C00302	148.060	10.93
Glu-Glu	C01425	277.104	10.89
Gluconolactone	C00198	179.054	22.35
Glucosamine	C00329	180.086	9.33
Glutathione (GSH)	C00051	308.090	13.14
Glutathione (GSSG)_divalent	C00127	307.082	12.14
Gly	C00037	76.039	8.33
Gly-Gly	C02037	133.060	8.41
Gly-Leu	No ID	189.122	9.70
Glycerol	C00116	93.055	21.59
Glycerophosphocholine	C00670	258.109	21.22
Guanidinosuccinic acid	C03139	176.066	10.13
Guanidoacetic acid	C00581	118.061	8.26
Guanine	C00242	152.058	8.32
Guanosine	C00387	284.098	12.45
Hexylamine	C08306	102.128	7.64
His	C00135,C00768,C06419	156.076	7.33
Histamine	C00388	112.087	4.82
Homoarginine	C01924	189.135	7.35
Homocarnosine	C00884	241.128	6.89
Homocitrulline	C02427	190.119	11.16
Homoserine	C00263	120.066	10.09
Hydroxyproline	C01157	132.065	12.00
Hypotaurine	C00519	110.027	17.92
Hypoxanthine	C00262	137.045	11.06
Ile	C00407,C06418,C16434	132.102	10.23
Imidazolelactic acid	C05568	157.061	8.87
Inosine	C00294	269.087	19.19
Isoglutamic acid	C05574	148.060	9.17
Isovalerylcarnitine	No ID	246.169	9.83
Kynurenine	C00328,C01718	209.092	9.89
Leu	C00123,C01570,C16439	132.102	10.34
Lys	C00047,C00739,C16440	147.112	6.92
Malonylcarnitine	No ID	248.112	10.23
Met	C00073,C00855,C01733	150.058	10.71
Methionine sulfoxide	C02989	166.052	11.77
Methylguanidine	C02294	74.071	6.24
Metronidazole	C07203	172.071	9.50
N-Acetylgalactosamine or N-Acetylmannosamine	C01132,C00645	222.097	21.61
N-Acetylglucosylamine	C01239	221.111	9.96
N-Acetylhistidine	C02997	198.087	9.84
N-Acetyllysine	C12989	189.123	9.82
N-Acetylornithine	C00437	175.107	9.57
N-Acetylputrescine	C02714	131.118	8.50
N-Acetylserine	No ID	148.060	22.58
N-Ethylmaleimide_+H2O	C02441	144.065	22.26
N-Methylalanine	C02721	104.070	10.29
N,N-Dimethylglycine	C01026	104.071	10.92
N1-Methyl-4-pyridone-5-carboxamide	C05843	153.066	18.18
N5-Ethylglutamine	C01047	175.107	11.36
N6-Acetyllysine	C02727	189.123	11.43
N6-Methyllysine	C02728	161.128	7.15
N8-Acetylspermidine	C01029	188.175	6.39
Nicotinamide	C00153	123.055	7.42
NMN	C00455	335.063	20.33
Nω-Methylarginine	No ID	189.134	7.50
O-Acetylcarnitine	C02571	204.122	9.01
Octanoylcarnitine	C02838	288.215	10.42
Ophthalmic acid	No ID	290.134	13.11
Ornithine	C00077,C00515,C01602	133.097	6.86
Phe	C00079,C02057,C02265	166.086	11.09
Phosphorylcholine	C00588	184.073	20.21
Pipecolic acid	C00408	130.086	10.29
Piperidine	C01746	86.097	7.03
Pro	C00148,C00763,C16435	116.071	10.81
Pterin	C00715	164.057	10.24
Putrescine	C00134	89.108	4.75
Pyridoxal	C00250	168.065	8.82
Pyridoxamine	C00534	169.096	6.00
Pyridoxamine 5'-phosphate	C00647	249.063	10.48
Riboflavin	C00255	377.149	21.51
S-Adenosylhomocysteine	C00021	385.128	8.77
S-Adenosylmethionine	C00019	399.144	7.16
S-Lactoylglutathione	C03451	380.112	13.68
S-Methylglutathione	C11347	322.106	13.27
S-Methylmethionine	C03172	164.074	7.34
Saccharopine	C00449	277.139	10.73
Sarcosine	C00213	90.055	9.49
SDMA	No ID	203.150	7.84
Ser	C00065,C00716,C00740	106.049	9.99
Ser-Glu	No ID	235.092	10.63
Serotonin	C00780	177.102	8.81
Spermidine	C00315	146.165	4.57
Spermine	C00750	203.223	4.51
Stachydrine	C10172	144.101	11.50
Taurine	C00245	126.021	21.58
Taurocyamine	C01959	168.044	21.62
Theobromine	C07480	181.073	21.64
Thiamine	C00378	265.111	6.65
Thiamine phosphate	C01081	345.077	10.70
Thiaproline	No ID	134.027	13.88
Thr	C00188,C00820	120.065	10.52
threo-β-Methylaspartic acid	C03618	148.060	12.28
trans-Glutaconic acid	C02214	131.034	22.40
Triethanolamine	C06771	150.112	8.27
Trigonelline	C01004	138.055	10.46
Trimethylamine	C00565	60.081	5.92
Trimethylamine N-oxide	C01104	76.076	6.65
Trp	C00078,C00525,C00806	205.097	11.01
Tyr	C00082,C01536,C06420	182.080	11.34
Tyr-Arg_divalent	No ID	169.595	7.77
Tyrosine methyl ester	C03404	196.096	9.23
Uracil	C00106	113.035	21.63
Urea	C00086	61.040	20.73
Uridine	C00299	245.077	21.66
Urocanic acid	C00785	139.050	8.31
Val	C00183,C06417,C16436	118.086	10.05
XC0001	No ID	72.081	6.43
XC0016	No ID	129.065	8.82
XC0040	No ID	174.087	12.14
XC0061	No ID	218.138	9.34
XC0071	No ID	234.180	6.27
XC0089	No ID	255.097	9.53
XC0126	No ID	310.112	14.83
XC0132	No ID	325.160	8.72
XC0137	No ID	350.101	13.41
β-Ala	C00099	90.055	7.37
β-Ala-Lys	C05341	218.149	6.84
γ-Butyrobetaine	C01181	146.117	8.14
γ-Glu-2-aminobutyric acid	No ID	233.112	12.47
γ-Glu-Cys	C00669	251.069	12.75
METABOLITES_END
#END