#METABOLOMICS WORKBENCH Hiroki_Murai_20230922_073218 DATATRACK_ID:4330 STUDY_ID:ST002879 ANALYSIS_ID:AN004717 PROJECT_ID:PR001800
VERSION             	1
CREATED_ON             	September 27, 2023, 11:23 am
#PROJECT
PR:PROJECT_TITLE                 	Metabolomic profiles in P. gingivalis cells treated with curcumin
PR:PROJECT_SUMMARY               	Metabolomics data for Porphyromonas gingivalis in the presence or absence of
PR:PROJECT_SUMMARY               	curcumin
PR:INSTITUTE                     	Osaka University
PR:DEPARTMENT                    	Graduate School of Dentistry
PR:LABORATORY                    	Joint Research Laboratory for Advanced Oral Environmental Science (SARAYA)
PR:LAST_NAME                     	Murai
PR:FIRST_NAME                    	Hiroki
PR:ADDRESS                       	1-8 Yamadaoka, Suita, Osaka, 565-0871, Japan
PR:EMAIL                         	murai-h@saraya.com
PR:PHONE                         	+81-6-6879-2922
#STUDY
ST:STUDY_TITLE                   	Metabolomic profiles in P. gingivalis treated with curcumin
ST:STUDY_SUMMARY                 	Curcumin, a major constituent of turmeric rhizomes (Curcuma-longa), has been
ST:STUDY_SUMMARY                 	reported to have various functions, including anti-oxidant, anti-inflammatory,
ST:STUDY_SUMMARY                 	anti-tumor, and anti-bacterial effects. Thus, curcumin is expected to effective
ST:STUDY_SUMMARY                 	for the prevention of periodontal disease. We previously showed that curcumin
ST:STUDY_SUMMARY                 	markedly inhibited the growth of P. gingivalis, and prevented biofilm formation
ST:STUDY_SUMMARY                 	as well as bacterial protease activity at a low concentration. Nevertheless,
ST:STUDY_SUMMARY                 	negligible bactericidal effects against some oral bacterial species such as
ST:STUDY_SUMMARY                 	Aggregatibacter actinomycetemcomitans and Streptococcus mitis, were found in
ST:STUDY_SUMMARY                 	order investigations. These reports suggest that curcumin exhibit
ST:STUDY_SUMMARY                 	species-specific antimicrobial activities, the molecular basis remains to be
ST:STUDY_SUMMARY                 	elucidated. This metabolomic analysis was conducted to investigate the mechanism
ST:STUDY_SUMMARY                 	of the antimicrobial action of curcumin toward P. gingivalis.
ST:INSTITUTE                     	Osaka University
ST:DEPARTMENT                    	Graduate School of Dentistry
ST:LABORATORY                    	Joint Research Laboratory for Advanced Oral Environmental Science (SARAYA)
ST:LAST_NAME                     	Murai
ST:FIRST_NAME                    	Hiroki
ST:ADDRESS                       	1-8 Yamadaoka, Suita, Osaka, 565-0871, Japan
ST:EMAIL                         	murai-h@saraya.com
ST:PHONE                         	+81-6-6879-2922
#SUBJECT
SU:SUBJECT_TYPE                  	Bacteria
SU:SUBJECT_SPECIES               	Porphyromonas gingivalis ATCC33277
SU:TAXONOMY_ID                   	431947
SU:SPECIES_GROUP                 	Microorganism
#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           	-	Control1	Factor:incubated in TSB	
SUBJECT_SAMPLE_FACTORS           	-	Control2	Factor:incubated in TSB	
SUBJECT_SAMPLE_FACTORS           	-	Control3	Factor:incubated in TSB	
SUBJECT_SAMPLE_FACTORS           	-	C1	Factor:incubated in TSB+Curcumin(10mg/L)	
SUBJECT_SAMPLE_FACTORS           	-	C2	Factor:incubated in TSB+Curcumin(10mg/L)	
SUBJECT_SAMPLE_FACTORS           	-	C3	Factor:incubated in TSB+Curcumin(10mg/L)	
#COLLECTION
CO:COLLECTION_SUMMARY            	Incubated cells were collected by centrifugation at 4℃. Collected cells were
CO:COLLECTION_SUMMARY            	washed with Milli-Q water and re-collected by centrifugation at 4℃. Bacterial
CO:COLLECTION_SUMMARY            	pellets (>5E+09 cells) were immediately fixed by methanol containing 5 µM
CO:COLLECTION_SUMMARY            	internal standard.
CO:SAMPLE_TYPE                   	Bacterial cells
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	P. gingivalis cells were incubated anaerobically with TSB(DMSO0.1%) in the
TR:TREATMENT_SUMMARY             	presence or absence of 1mg/L of curcumin at 37℃ for 24h
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Samples were stirred with 2000μL chloroform and 800 μL of Milli-Q water, and
SP:SAMPLEPREP_SUMMARY            	centrifuged at 4℃. After centrifugation, the aqueous layer is filtered by
SP:SAMPLEPREP_SUMMARY            	ultrafiltration tube. Filtrate samples were dried and dissolved in 25μL Milli-Q
SP:SAMPLEPREP_SUMMARY            	water.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	CE
CH:INSTRUMENT_NAME               	Agilent CE
CH:COLUMN_NAME                   	Agilent Fused silica capillary (80cm x 50um)
CH:SOLVENT_A                     	none
CH:SOLVENT_B                     	none
CH:FLOW_GRADIENT                 	none
CH:FLOW_RATE                     	none
CH:COLUMN_TEMPERATURE            	none
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent CE-TOFMS
MS:INSTRUMENT_TYPE               	TOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Capillary : Fused silica capillary 50 μm × 80 cm Run buffer/Rinse buffer :
MS:MS_COMMENTS                   	Cation Buffer Solution (p/n : H3301-1001) Sample injection:Pressure injection
MS:MS_COMMENTS                   	50mbar, 5sec CE Voltage:Positive, 30kV MS scan range: m/z 50-1000
MS:CAPILLARY_VOLTAGE             	4000V
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Relative area
MS_METABOLITE_DATA_START
Samples	Control1	Control2	Control3	C1	C2	C3
Factors	Factor:incubated in TSB	Factor:incubated in TSB	Factor:incubated in TSB	Factor:incubated in TSB+Curcumin(10mg/L)	Factor:incubated in TSB+Curcumin(10mg/L)	Factor:incubated in TSB+Curcumin(10mg/L)
(S)-3-Amino-1,2-propanediol	N.D.	N.D.	N.D.	N.D.	1.1E-04	N.D.
11-Aminoundecanoic acid	1.1E-03	1.0E-03	1.2E-03	1.1E-03	1.2E-03	1.1E-03
1-Methylguanosine	3.2E-05	5.2E-05	N.D.	N.D.	2.2E-05	N.D.
2,6-Diaminopimelic acid	9.3E-04	1.2E-03	1.5E-03	1.2E-03	1.9E-03	1.3E-03
2'-Deoxyadenosine-1	3.2E-04	2.5E-04	4.0E-04	3.1E-04	3.4E-04	3.4E-04
2'-Deoxyadenosine-2/5'-Deoxyadenosine	1.5E-04	1.4E-04	1.5E-04	6.4E-05	6.5E-05	6.9E-05
2'-Deoxyguanosine	7.9E-05	7.0E-05	8.0E-05	4.4E-05	4.7E-05	7.6E-05
2-Methylthiazolidine-4-carboxylic acid	1.2E-04	8.2E-05	1.6E-04	N.D.	N.D.	N.D.
3-Amino-2-piperidone	2.0E-03	1.7E-03	1.8E-03	1.2E-03	9.7E-04	1.1E-03
4-(β-Acetylaminoethyl)imidazole	1.0E-04	N.D.	N.D.	N.D.	N.D.	N.D.
4-Guanidinobutyric acid	2.9E-04	2.9E-04	3.6E-04	1.4E-04	1.3E-04	1.0E-04
4-Hydroxyphenethyl alcohol_-H2O	2.3E-04	N.D.	N.D.	N.D.	2.1E-04	2.2E-04
4-Hydroxyquinoline	5.0E-05	3.4E-05	6.0E-05	8.8E-05	5.1E-05	7.9E-05
4-Oxo-proline	4.0E-04	3.7E-04	5.0E-04	1.9E-04	2.3E-04	1.9E-04
5-(2-Hydroxyethyl)-4-methylthiazole	N.D.	3.5E-05	4.6E-05	N.D.	3.4E-05	5.0E-05
5-Aminoindole	9.1E-04	3.3E-04	2.6E-04	2.5E-04	2.2E-04	4.8E-04
5-Hydroxylysine	4.0E-04	3.7E-04	3.6E-04	2.0E-04	2.0E-04	1.8E-04
5'-Methylthioadenosine	3.8E-03	4.1E-03	3.9E-03	3.0E-03	2.1E-03	2.5E-03
Adenine	5.1E-03	4.0E-03	5.1E-03	3.4E-03	2.9E-03	2.5E-03
Adenosine	3.0E-03	3.0E-03	4.0E-03	2.0E-03	2.3E-03	1.8E-03
Agmatine	6.9E-05	2.1E-04	5.9E-05	6.5E-04	1.5E-05	1.0E-04
Alanine	4.6E-02	3.8E-02	5.1E-02	2.2E-02	2.5E-02	2.3E-02
Aminoisobutyric acid/2-Aminobutyric acid	2.1E-03	2.0E-03	2.7E-03	8.8E-04	1.3E-03	1.3E-03
Arginine	6.8E-03	1.0E-02	5.0E-03	2.6E-02	7.3E-03	2.0E-02
Asparagine	4.3E-03	3.5E-03	4.8E-03	2.7E-03	3.1E-03	2.7E-03
Aspartic acid	3.5E-03	2.8E-03	3.7E-03	1.5E-03	1.8E-03	1.6E-03
beta-Ala-Lys	5.0E-04	5.0E-04	4.1E-04	1.5E-03	8.4E-04	1.4E-03
beta-Alanine	3.6E-04	N.D.	3.7E-04	N.D.	N.D.	N.D.
beta-Carboline	N.D.	N.D.	N.D.	9.4E-04	6.2E-04	9.1E-04
Betaine	3.5E-03	2.5E-03	3.6E-03	2.6E-03	3.0E-03	2.3E-03
Cadaverine	9.7E-05	8.9E-05	3.9E-05	2.4E-05	N.D.	1.1E-05
Choline	2.7E-02	2.4E-02	2.5E-02	1.9E-02	1.8E-02	2.0E-02
Choline phosphate	1.5E-04	N.D.	6.4E-05	N.D.	N.D.	1.2E-04
cis-4-Hydroxyproline	N.D.	N.D.	9.2E-05	N.D.	N.D.	N.D.
Citrulline	7.3E-02	5.9E-02	8.0E-02	7.6E-02	9.0E-02	9.2E-02
Cyclohexylamine	1.1E-04	1.3E-04	1.5E-04	9.5E-05	1.2E-04	1.0E-04
Cystathionine	1.1E-04	8.9E-05	1.2E-04	N.D.	N.D.	9.0E-05
Cytidine	9.2E-04	7.2E-04	1.0E-03	2.9E-04	5.3E-04	5.1E-04
Cytosine	1.4E-04	9.0E-05	1.6E-04	7.7E-05	8.3E-05	6.4E-05
Deoxyinosine	2.6E-04	2.2E-04	N.D.	1.9E-04	N.D.	1.5E-04
Diethanolamine	3.0E-03	2.7E-03	3.9E-03	3.2E-03	2.8E-03	6.0E-03
Diisopropanolamine	N.D.	N.D.	N.D.	2.1E-04	3.2E-04	4.8E-04
Dimethylarginine	2.5E-04	2.1E-04	2.5E-04	1.3E-04	9.6E-05	9.8E-05
Dimethylethanolamine	2.3E-04	2.6E-04	3.4E-04	2.5E-04	2.2E-04	2.9E-04
Diphenylcarbazide	1.3E-03	8.6E-04	N.D.	1.0E-03	N.D.	1.0E-03
Fomepizole	N.D.	N.D.	2.7E-05	N.D.	4.2E-05	N.D.
gamma-Glu-Ala	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
gamma-Glu-Asn	1.0E-04	6.3E-05	1.0E-04	6.6E-05	7.0E-05	N.D.
gamma-Glu-Asp	8.7E-05	8.2E-05	1.4E-04	N.D.	9.0E-05	7.2E-05
gamma-Glu-Citrulline	1.5E-04	1.1E-04	1.4E-04	N.D.	1.6E-04	1.3E-04
gamma-Glu-Gln	6.3E-05	6.8E-05	8.4E-05	N.D.	8.9E-05	3.9E-05
gamma-Glu-Glu	1.1E-03	9.7E-04	1.4E-03	5.0E-04	8.2E-04	7.4E-04
gamma-Glu-Gly	N.D.	8.5E-05	1.3E-04	N.D.	N.D.	N.D.
gamma-Glu-Ile/gamma-Glu-Leu	2.9E-04	2.3E-04	3.4E-04	N.D.	1.8E-04	N.D.
gamma-Glu-Lys	1.9E-03	1.7E-03	2.4E-03	1.2E-03	1.5E-03	1.4E-03
gamma-Glu-Ornitine	3.2E-04	2.5E-04	4.5E-04	1.4E-04	1.5E-04	1.8E-04
gamma-Glu-Phe	2.3E-04	1.9E-04	2.3E-04	9.7E-05	1.6E-04	1.2E-04
gamma-Glu-Ser	1.4E-04	1.4E-04	2.4E-04	1.2E-04	1.4E-04	1.3E-04
gamma-Glu-Thr	2.8E-04	3.0E-04	3.1E-04	N.D.	2.4E-04	1.9E-04
gamma-Glu-Tyr	1.1E-04	1.2E-04	1.4E-04	N.D.	1.2E-04	1.0E-04
Glucosamine	3.7E-04	4.3E-04	4.2E-04	2.6E-04	2.3E-04	2.8E-04
Glu-Glu	5.2E-04	5.0E-04	6.1E-04	3.3E-04	4.4E-04	3.5E-04
Glutamic acid	2.9E-02	2.8E-02	3.5E-02	1.2E-02	1.5E-02	1.3E-02
Glutamine	5.1E-03	3.6E-03	4.8E-03	2.6E-03	2.6E-03	2.8E-03
Gly-Asp	2.8E-04	2.2E-04	2.4E-04	N.D.	1.4E-04	2.0E-04
Glycerol	4.7E-01	4.0E-01	4.2E-01	3.7E-01	2.9E-01	4.6E-01
Gly-Gly	3.6E-04	2.6E-04	3.4E-04	2.2E-04	2.0E-04	2.2E-04
Guanine	5.9E-04	4.9E-04	7.0E-04	3.3E-04	3.1E-04	3.2E-04
Guanosine	2.2E-03	2.2E-03	2.5E-03	1.7E-03	1.7E-03	1.6E-03
Harman	2.4E-03	1.8E-03	2.0E-03	3.0E-03	1.7E-03	3.1E-03
His-Glu	1.9E-04	1.3E-04	1.3E-04	1.5E-04	1.3E-04	1.5E-04
Histidine	1.9E-03	1.4E-03	2.1E-03	2.0E-03	2.3E-03	2.1E-03
Homoarginine	8.1E-04	7.9E-04	7.4E-04	6.5E-04	4.7E-04	5.8E-04
Homoserine	2.0E-03	1.5E-03	2.0E-03	1.7E-03	9.7E-04	1.4E-03
Homoserine lactone	2.0E-04	1.1E-03	4.8E-04	2.5E-04	1.9E-04	4.0E-04
Hypoxanthine	1.6E-02	1.4E-02	1.8E-02	6.4E-03	7.7E-03	6.8E-03
Ile-Pro-Pro	2.1E-03	1.9E-03	2.6E-03	5.1E-03	4.5E-03	4.7E-03
Inosine	2.6E-02	2.2E-02	2.5E-02	1.6E-02	1.6E-02	1.5E-02
Isoleucine	2.3E-02	1.8E-02	2.2E-02	1.6E-02	1.8E-02	1.4E-02
Isopropanolamine	6.3E-04	5.5E-04	8.1E-04	5.2E-04	5.8E-04	4.7E-04
Kynurenine	1.2E-04	1.1E-04	1.3E-04	4.0E-04	7.8E-04	5.3E-04
Leucine	6.2E-02	5.0E-02	6.1E-02	5.5E-02	5.7E-02	5.0E-02
Lysine	4.1E-02	4.3E-02	3.8E-02	2.7E-02	2.2E-02	2.8E-02
Maltol	6.6E-03	5.7E-03	7.2E-03	5.4E-03	5.3E-03	4.9E-03
Methionine	7.6E-03	6.3E-03	7.8E-03	6.4E-03	6.6E-03	6.7E-03
Methionine sulfoxide	4.0E-03	3.8E-03	4.7E-03	1.7E-03	2.4E-03	2.0E-03
Methyl imidazoleacetic acid	N.D.	N.D.	N.D.	5.0E-05	N.D.	N.D.
Methyl tyrosinate	6.5E-05	6.1E-05	6.3E-05	7.5E-05	5.2E-05	5.6E-05
Mevalolactone	2.4E-03	N.D.	2.1E-03	1.8E-03	2.0E-03	2.3E-03
Morpholine	7.7E-04	8.7E-04	7.4E-04	2.7E-04	1.7E-04	2.1E-04
N-(1-Deoxy-1-fructosyl)valine	3.8E-04	2.9E-04	4.4E-04	2.1E-04	2.5E-04	2.4E-04
N(2)-Acetyllysine	4.1E-03	3.6E-03	3.3E-03	3.3E-03	2.9E-03	3.5E-03
N(5)-Ethylglutamine	2.2E-04	1.5E-04	2.2E-04	N.D.	N.D.	N.D.
N(6)-Carboxymethyl-lysine	6.3E-04	4.9E-04	6.9E-04	2.5E-04	3.4E-04	2.9E-04
N(6)-Methyllysine	1.6E-04	1.5E-04	1.2E-04	7.5E-05	7.3E-05	5.8E-05
N1,N12-Diacetylspermine	3.1E-05	3.4E-05	2.7E-05	1.1E-04	N.D.	N.D.
N1-Acetylspermidine	8.2E-05	1.7E-04	4.6E-05	1.7E-04	N.D.	4.7E-05
N6-Acetyllysine	9.1E-04	7.9E-04	7.9E-04	3.2E-04	5.7E-04	3.0E-04
N6-Methyl-2'-deoxyadenosine	6.2E-05	4.0E-05	5.7E-05	N.D.	N.D.	2.5E-05
N-6-Trimethyllysine	5.1E-04	4.4E-04	5.6E-04	4.8E-04	3.9E-04	4.5E-04
N8-Acetylspermidine	N.D.	4.0E-05	N.D.	N.D.	N.D.	1.7E-05
N-Acetyl-D-galactosamine/N-Acetyl-D-glucosamine/N-Acetyl-mannosamine	3.2E-03	2.7E-03	3.6E-03	1.8E-03	2.4E-03	2.3E-03
N-Acetylornithine	8.0E-04	8.1E-04	7.0E-04	7.1E-04	6.4E-04	6.9E-04
N-Acetylputrescine	6.0E-04	6.7E-04	6.8E-04	3.6E-04	2.8E-04	3.1E-04
N-Formyl-L-kynurenine	8.1E-05	6.4E-05	1.1E-04	1.9E-04	9.8E-05	1.7E-04
Nicotinamide	3.1E-02	2.8E-02	2.4E-02	2.3E-02	1.4E-02	1.4E-02
Nicotinamide ribotide	1.6E-03	1.6E-03	2.1E-03	6.9E-04	8.3E-04	7.2E-04
Nicotinic acid	2.5E-03	2.0E-03	2.6E-03	1.0E-03	1.1E-03	9.9E-04
Nω-Methylarginine	1.0E-04	7.8E-05	N.D.	N.D.	N.D.	N.D.
O-Acetyl-homoserine/alpha-Aminoadipic acid	N.D.	2.0E-04	2.2E-04	N.D.	N.D.	N.D.
Ornithine	1.4E-01	1.5E-01	1.4E-01	4.4E-02	3.0E-02	4.0E-02
Phenol	1.2E-03	1.1E-03	1.1E-03	1.1E-03	6.5E-04	9.4E-04
Phenylalanine	1.4E-02	1.2E-02	1.4E-02	1.7E-02	1.5E-02	1.6E-02
Phenylethylamine	N.D.	N.D.	N.D.	8.1E-04	N.D.	6.1E-04
Pipecolic acid	N.D.	1.6E-04	1.9E-04	N.D.	1.0E-04	N.D.
Proline	1.8E-01	1.5E-01	2.0E-01	6.6E-02	8.2E-02	6.3E-02
Pterin	5.0E-04	3.7E-04	5.8E-04	8.4E-05	1.6E-04	1.0E-04
Putrescine	N.D.	N.D.	N.D.	4.9E-05	N.D.	N.D.
Pyridoxal	5.3E-04	4.7E-04	4.9E-04	3.4E-04	3.7E-04	4.3E-04
Pyridoxamine	N.D.	N.D.	2.7E-04	N.D.	1.6E-04	2.4E-04
Pyridoxamine 5'-phosphate	9.6E-04	7.8E-04	1.1E-03	3.9E-04	5.6E-04	5.2E-04
Pyridoxine	3.3E-04	3.1E-04	4.6E-04	2.5E-04	1.9E-04	N.D.
Pyridoxol 5'-Phosphate	7.6E-03	6.5E-03	7.5E-03	3.3E-03	4.3E-03	3.5E-03
Riboflavin	2.1E-03	2.1E-03	2.5E-03	1.5E-03	1.9E-03	1.9E-03
S-Adenosylhomocysteine	8.5E-05	9.5E-05	7.2E-05	6.6E-05	6.3E-05	4.7E-05
S-Adenosylmethionine	1.2E-02	1.3E-02	1.3E-02	1.1E-02	9.5E-03	1.1E-02
Ser-Glu	8.5E-04	6.3E-04	6.9E-04	5.6E-04	6.1E-04	6.4E-04
Serine	4.4E-02	3.8E-02	4.8E-02	1.7E-02	2.0E-02	1.9E-02
sn-Glycero-3-phosphocholine	2.1E-03	1.8E-03	2.4E-03	1.2E-03	1.4E-03	1.3E-03
Spermidine	3.1E-04	7.5E-04	2.8E-04	8.4E-04	1.1E-04	2.5E-04
Spermine	N.D.	2.1E-05	N.D.	N.D.	N.D.	N.D.
Symmetric dimethylarginine	4.5E-05	7.1E-05	6.8E-05	N.D.	N.D.	N.D.
Thiamine	4.7E-03	4.8E-03	7.3E-03	2.8E-03	6.7E-03	6.1E-03
Thiaproline	4.9E-05	N.D.	8.6E-05	N.D.	5.2E-05	N.D.
Thr-Asp	4.2E-04	4.0E-04	4.8E-04	4.1E-04	3.5E-04	3.4E-04
Threonine	1.9E-02	1.6E-02	2.1E-02	1.2E-02	1.3E-02	1.3E-02
Thymidine	7.4E-03	5.5E-03	6.6E-03	1.5E-03	1.0E-03	1.1E-03
TMP	5.0E-04	4.0E-04	8.3E-04	2.5E-04	6.9E-04	4.5E-04
Triethanolamine	1.3E-04	N.D.	1.1E-04	1.9E-04	3.5E-04	1.5E-04
Trigonelline	N.D.	1.1E-04	1.3E-04	7.6E-05	6.7E-05	6.7E-05
Trimethylamine N-oxide	2.8E-04	1.5E-04	1.9E-04	2.4E-04	1.9E-04	2.4E-04
Tryptamine	N.D.	N.D.	N.D.	1.8E-04	6.1E-05	1.1E-04
Tryptophan	2.6E-03	2.3E-03	3.0E-03	4.6E-03	4.8E-03	4.7E-03
Tyramine	6.9E-03	6.9E-03	7.0E-03	6.4E-03	4.7E-03	5.9E-03
Tyr-Arg	N.D.	3.9E-05	N.D.	5.8E-05	N.D.	9.1E-05
Tyr-Glu	2.8E-04	2.4E-04	2.4E-04	1.6E-04	1.3E-04	1.2E-04
Tyrosine	6.5E-03	5.3E-03	6.5E-03	4.9E-03	5.8E-03	5.3E-03
Uracil	7.8E-03	6.6E-03	7.7E-03	3.4E-03	4.6E-03	4.2E-03
Uridine	5.2E-03	4.7E-03	5.1E-03	3.5E-03	3.9E-03	4.2E-03
Urocanic acid	4.0E-04	3.3E-04	5.5E-04	5.3E-04	4.1E-04	5.4E-04
Valine	6.0E-02	5.1E-02	6.4E-02	3.8E-02	4.4E-02	3.6E-02
Val-Pro-Pro	5.1E-04	3.7E-04	4.4E-04	6.3E-04	5.0E-04	4.9E-04
Xanthine	4.9E-03	4.0E-03	4.9E-03	2.4E-03	2.6E-03	2.4E-03
Xanthopterin	7.3E-05	4.9E-05	6.4E-05	N.D.	N.D.	N.D.
XC0016	9.9E-05	1.1E-04	1.3E-04	8.1E-05	1.1E-04	9.3E-05
XC0017	1.7E-03	1.4E-03	1.5E-03	1.8E-03	1.2E-03	1.7E-03
XC0040	N.D.	N.D.	1.0E-04	N.D.	1.8E-04	1.6E-04
XC0065	3.5E-04	2.5E-04	5.4E-04	1.1E-04	1.2E-04	6.5E-05
XC0089	2.0E-02	1.9E-02	2.1E-02	1.3E-02	1.0E-02	1.2E-02
XC0126	5.2E-05	7.5E-05	8.4E-05	N.D.	7.5E-05	5.4E-05
XC0145/Ala-Ala	2.7E-03	2.6E-03	3.0E-03	1.6E-03	2.0E-03	3.0E-03
XC0154	1.6E-03	1.3E-03	1.4E-03	9.7E-04	9.3E-04	1.0E-03
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Pubchem ID	m/z
(S)-3-Amino-1,2-propanediol	440902	92.071
11-Aminoundecanoic acid	17083	202.180
1-Methylguanosine	96373	298.116
2,6-Diaminopimelic acid	439283	191.103
2'-Deoxyadenosine-1	13730	252.108
2'-Deoxyadenosine-2/5'-Deoxyadenosine	13730/439182	252.109
2'-Deoxyguanosine	187790	268.103
2-Methylthiazolidine-4-carboxylic acid	160736	148.042
3-Amino-2-piperidone	5200225	115.086
4-(β-Acetylaminoethyl)imidazole	69602	154.098
4-Guanidinobutyric acid	500	146.092
4-Hydroxyphenethyl alcohol_-H2O	10393	121.065
4-Hydroxyquinoline	69141	146.060
4-Oxo-proline	107541	130.050
5-(2-Hydroxyethyl)-4-methylthiazole	1136	144.048
5-Aminoindole	78867	133.076
5-Hydroxylysine	3032849	163.108
5'-Methylthioadenosine	439176	298.097
Adenine	190	136.062
Adenosine	60961	268.103
Agmatine	199	131.129
Alanine	602	90.055
Aminoisobutyric acid/2-Aminobutyric acid	6119/6657	104.071
Arginine	6322	175.119
Asparagine	236	133.060
Aspartic acid	424	134.044
beta-Ala-Lys	440638	218.150
beta-Alanine	239	90.055
beta-Carboline	64961	169.076
Betaine	247	118.086
Cadaverine	273	103.123
Choline	305	104.107
Choline phosphate	1014	184.073
cis-4-Hydroxyproline	440014	132.065
Citrulline	9750	176.103
Cyclohexylamine	7965	100.112
Cystathionine	834	223.074
Cytidine	6175	244.093
Cytosine	597	112.051
Deoxyinosine	135398593	253.093
Diethanolamine	8113	106.086
Diisopropanolamine	8086	134.117
Dimethylarginine	123831	203.150
Dimethylethanolamine	7902	90.091
Diphenylcarbazide	8789	243.123
Fomepizole	3406	83.061
gamma-Glu-Ala	440103	219.099
gamma-Glu-Asn	131801686	262.104
gamma-Glu-Asp	161197	263.090
gamma-Glu-Citrulline	-	305.148
gamma-Glu-Gln	150914	276.119
gamma-Glu-Glu	92865	277.103
gamma-Glu-Gly	165527	205.082
gamma-Glu-Ile/gamma-Glu-Leu	22885096/151023	261.143
gamma-Glu-Lys	65254	138.582
gamma-Glu-Ornitine	189156	262.139
gamma-Glu-Phe	111299	295.128
gamma-Glu-Ser	22844748	235.093
gamma-Glu-Thr	53861142	249.108
gamma-Glu-Tyr	94340	311.123
Glucosamine	439213	180.087
Glu-Glu	439500	277.103
Glutamic acid	611	148.060
Glutamine	738	147.076
Gly-Asp	97363	191.066
Glycerol	753	93.055
Gly-Gly	11163	133.060
Guanine	764	152.057
Guanosine	6802	284.099
Harman	5281404	183.092
His-Glu	7010583	285.118
Histidine	773	156.077
Homoarginine	9085	189.134
Homoserine	12647	120.065
Homoserine lactone	73509	102.055
Hypoxanthine	790	137.046
Ile-Pro-Pro	-	326.206
Inosine	6021	269.088
Isoleucine	791	132.102
Isopropanolamine	4	76.076
Kynurenine	846	209.092
Leucine	857	132.102
Lysine	866	148.115
Maltol	8369	127.040
Methionine	876	150.058
Methionine sulfoxide	158980	166.053
Methyl imidazoleacetic acid	75810	141.064
Methyl tyrosinate	70652	196.097
Mevalolactone	5325923	131.070
Morpholine	8083	88.076
N-(1-Deoxy-1-fructosyl)valine	131752247	280.139
N(2)-Acetyllysine	92907	189.123
N(5)-Ethylglutamine	439378	175.108
N(6)-Carboxymethyl-lysine	123800	205.118
N(6)-Methyllysine	164795	161.128
N1,N12-Diacetylspermine	132680	287.244
N1-Acetylspermidine	496	188.176
N6-Acetyllysine	92832	189.123
N6-Methyl-2'-deoxyadenosine	168948	266.125
N-6-Trimethyllysine	440120	189.159
N8-Acetylspermidine	123689	188.176
N-Acetyl-D-galactosamine/N-Acetyl-D-glucosamine/N-Acetyl-mannosamine	35717/439174/439281	222.098
N-Acetylornithine	439232	175.108
N-Acetylputrescine	122356	131.118
N-Formyl-L-kynurenine	910	237.087
Nicotinamide	936	123.055
Nicotinamide ribotide	14180	335.065
Nicotinic acid	938	124.039
Nω-Methylarginine	132862	189.134
O-Acetyl-homoserine/alpha-Aminoadipic acid	439389/92136	162.076
Ornithine	389	133.097
Phenol	996	95.047
Phenylalanine	994	166.086
Phenylethylamine	1001	122.096
Pipecolic acid	439227	130.086
Proline	614	116.070
Pterin	73000	164.056
Putrescine	1045	89.107
Pyridoxal	1050	168.065
Pyridoxamine	1052	169.097
Pyridoxamine 5'-phosphate	1053	249.064
Pyridoxine	1054	170.081
Pyridoxol 5'-Phosphate	1055	250.047
Riboflavin	493570	377.147
S-Adenosylhomocysteine	439155	385.128
S-Adenosylmethionine	34755	399.144
Ser-Glu	-	235.093
Serine	617	106.050
sn-Glycero-3-phosphocholine	439285	258.108
Spermidine	1102	146.165
Spermine	1103	203.223
Symmetric dimethylarginine	169148	203.151
Thiamine	1130	265.111
Thiaproline	9934	134.028
Thr-Asp	3280446	235.093
Threonine	6288	120.065
Thymidine	5789	243.092
TMP	1131	345.078
Triethanolamine	7618	150.113
Trigonelline	5570	138.056
Trimethylamine N-oxide	1145	76.075
Tryptamine	1150	161.107
Tryptophan	1148	205.097
Tyramine	5610	138.091
Tyr-Arg	123804	169.594
Tyr-Glu	-	311.123
Tyrosine	1153	182.081
Uracil	1174	113.034
Uridine	6029	245.077
Urocanic acid	736715	139.050
Valine	1182	118.086
Val-Pro-Pro	-	312.191
Xanthine	1188	153.041
Xanthopterin	8397	180.051
XC0016	-	129.066
XC0017	-	130.098
XC0040	-	174.088
XC0065	-	221.091
XC0089	-	255.097
XC0126	-	310.116
XC0145/Ala-Ala	15331/5460362	161.091
XC0154	3182	255.108
METABOLITES_END
#END