#METABOLOMICS WORKBENCH masataka_suzuki_20191217_215830 DATATRACK_ID:1875 STUDY_ID:ST001439 ANALYSIS_ID:AN002403 PROJECT_ID:PR000989
VERSION             	1
CREATED_ON             	August 4, 2020, 3:14 pm
#PROJECT
PR:PROJECT_TITLE                 	D-amino acids control IgA production
PR:PROJECT_SUMMARY               	Intestinal microbiota produces D-amino acids, which are bacteria-specific
PR:PROJECT_SUMMARY               	metabolites, for their growth and their communication. Host intestine release
PR:PROJECT_SUMMARY               	D-amino acid oxidase (DAO) to degrade bacterial D-amino acids that results in
PR:PROJECT_SUMMARY               	regulation of microbiota. However, it is not clarified whether bacterial D-amino
PR:PROJECT_SUMMARY               	acids affect host’s immunity. In the present study, we investigated the
PR:PROJECT_SUMMARY               	metabolites in intestinal contents of DAO null mice compared to wild type
PR:PROJECT_SUMMARY               	animals. We did not find any significant difference in metabolites when we did
PR:PROJECT_SUMMARY               	not distinguish chirality. However, we found that DAO null mice had much higher
PR:PROJECT_SUMMARY               	amount of D-alanine in the intestinal epithelium, suggesting that D-alanine are
PR:PROJECT_SUMMARY               	involved in activated immune response in DAO null mice.
PR:INSTITUTE                     	KEIO University School of Medicine
PR:DEPARTMENT                    	Pharmacology
PR:LAST_NAME                     	Suzuki
PR:FIRST_NAME                    	Masataka
PR:ADDRESS                       	35, Shinanomachi,, Shinjuku-ku, Tokyo, 160-8582, Japan
PR:EMAIL                         	masataka.s@keio.jp
PR:PHONE                         	+81-3-5363-3750
#STUDY
ST:STUDY_TITLE                   	Metabolites in contents of small intestine in wild type and DAOG181R/G181R mice
ST:STUDY_SUMMARY                 	To investigate if DAO regulates metabolites in intestinal lumen, we compared
ST:STUDY_SUMMARY                 	metabolites in contents of small intestine in wild type and DAOG181R/G181R mice.
ST:STUDY_SUMMARY                 	All mice have C57BL/6 background and 8 weeks of age.
ST:INSTITUTE                     	KEIO University School of Medicine
ST:DEPARTMENT                    	Pharmacology
ST:LAST_NAME                     	Suzuki
ST:FIRST_NAME                    	Masataka
ST:ADDRESS                       	35, Shinanomachi, Shinjuku-ku, Tokyo
ST:EMAIL                         	masataka.s@keio.jp
ST:PHONE                         	+81-3-5363-3750
#SUBJECT
SU:SUBJECT_TYPE                  	Bacteria
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	C57BL/6
SU:AGE_OR_AGE_RANGE              	8 weeks of age
SU:GENDER                        	Male
#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           	-	CSI-wt1	Genotype:wild type	
SUBJECT_SAMPLE_FACTORS           	-	CSI-wt2	Genotype:wild type	
SUBJECT_SAMPLE_FACTORS           	-	CSI-wt3	Genotype:wild type	
SUBJECT_SAMPLE_FACTORS           	-	CSI-wt4	Genotype:wild type	
SUBJECT_SAMPLE_FACTORS           	-	CSI-wt5	Genotype:wild type	
SUBJECT_SAMPLE_FACTORS           	-	CSI-DAO1	Genotype:DAOG181R	
SUBJECT_SAMPLE_FACTORS           	-	CSI-DAO2	Genotype:DAOG181R	
SUBJECT_SAMPLE_FACTORS           	-	CSI-DAO3	Genotype:DAOG181R	
SUBJECT_SAMPLE_FACTORS           	-	CSI-DAO4	Genotype:DAOG181R	
SUBJECT_SAMPLE_FACTORS           	-	CSI-DAO5	Genotype:DAOG181R	
#COLLECTION
CO:COLLECTION_SUMMARY            	Mice were euthanized and collect half length of small intestine (ileum).
CO:COLLECTION_SUMMARY            	Contents of small intestine were mechanically squeezed by pipet tip into 1.5 mL
CO:COLLECTION_SUMMARY            	tube and then flash-frozen in liquid nitrogen.
CO:SAMPLE_TYPE                   	contents of small intestine
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	Mice were generated by in vitro fertilization and transplantation to surrogate
TR:TREATMENT_SUMMARY             	mothers, and pups C-sectioned on E20 were fostered to CD-1 mother with
TR:TREATMENT_SUMMARY             	strain-selected microbiota in the animal facility of CIEA.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	For extracting ionic metabolites. approximately 20 mg of contents of small
SP:SAMPLEPREP_SUMMARY            	intestine were dissolved in H2O containing internal standards (H3304-1002, HMT,
SP:SAMPLEPREP_SUMMARY            	Japan) with ratio of 1:9. After centrifugation, the supernatant was the
SP:SAMPLEPREP_SUMMARY            	centrifugically filtered through a Milipore 5000-Da cutoff filter to remove
SP:SAMPLEPREP_SUMMARY            	macromolecules for subsequent analysis with CE-TOFMS. For extracting non-ionic
SP:SAMPLEPREP_SUMMARY            	metabolites, approximately 20 mg of contents of small intestine were dissolved
SP:SAMPLEPREP_SUMMARY            	in 1 mL of methanol containing internal standard (H3304-1002, HMT). After
SP:SAMPLEPREP_SUMMARY            	centrifugation, 1o uL of the supernatant was transferred into grass vials for
SP:SAMPLEPREP_SUMMARY            	evaporation under nitrogen gas and reconstituted with 200 uL of 50% isopropanol
SP:SAMPLEPREP_SUMMARY            	for subsequent analysis with LC-TOFMS.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	None (Direct infusion)
CH:INSTRUMENT_NAME               	none
CH:COLUMN_NAME                   	none
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent 6210 TOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	UNSPECIFIED
MS:MS_COMMENTS                   	System control: Agilent G2201AA ChemStation software version B .03.01 Peaks were
MS:MS_COMMENTS                   	extracted using automatic integration software MasterHands to obtain peal
MS:MS_COMMENTS                   	information including m/z, peak area and migration time. Detected metabolites
MS:MS_COMMENTS                   	were plotted on metabolic pathway maps using VANTED software.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	 relative_area
MS_METABOLITE_DATA_START
Samples	CSI-wt1	CSI-wt2	CSI-wt3	CSI-wt4	CSI-wt5	CSI-DAO1	CSI-DAO2	CSI-DAO3	CSI-DAO4	CSI-DAO5
Factors	Genotype:wild type	Genotype:wild type	Genotype:wild type	Genotype:wild type	Genotype:wild type	Genotype:DAOG181R	Genotype:DAOG181R	Genotype:DAOG181R	Genotype:DAOG181R	Genotype:DAOG181R
1-Methyl-4-imidazoleacetic acid	0.0009	0.0055	0.0008	0.0014	0.0031			0.0009		0.0019
1-Methylhistidine and/or 3-Methylhistidine		0.0003	0.0003		0.0002	0.0003	0.0003	0.0003		
1H-Imidazole-4-propionic acid	0.0009		0.0005			0.0008	0.0030	0.0033	0.0010	0.0026
2'-Deoxycytidine	0.0007	0.0034	0.0010	0.0019	0.0053	0.0025	0.0007	0.0006	0.0006	0.0012
2'-Deoxyguanosine	0.0020	0.0040	0.0024	0.0033	0.0075	0.0044	0.0011	0.0006	0.0008	0.0033
2,6-Diaminopimelic acid	0.0010	0.0004	0.0009	0.0004	0.0002	0.0004	0.0003	0.0006	0.0004	0.0005
2-(Creatinine-3-yl)propionic acid	0.0004	0.0006	0.0003				0.0002	0.0003	0.0003	0.0004
3-Methylguanine	0.0004	0.0005	0.0004	0.0005	0.0003	0.0004	0.0004	0.0005	0.0003	0.0004
4-(β-Acetylaminoethyl)imidazole	0.0003	0.0002	0.0002					0.0001		0.0002
5,6,7,8-Tetrahydrobiopterin		0.0003			0.0003	0.0001		0.0001		0.0002
5-Aminovaleric acid	0.0029		0.0034			0.0024	0.0110	0.0110	0.0053	
5-Hydroxylysine		0.0002	0.0003	0.0003		0.0007		0.0003		0.0003
5-Methylcytosine		0.0003	0.0001				0.0001	0.0001	0.0002	0.0002
7,8-Dihydrobiopterin		0.0004	0.0001		0.0003	0.0001		0.0002	0.0002	0.0002
7-Methylguanine	0.0006	0.0010	0.0007	0.0007	0.0005	0.0007	0.0006	0.0009	0.0005	0.0007
Adenine	0.0009		0.0007	0.0002		0.0002	0.0017	0.0034	0.0029	0.0042
Adenosine	0.0002		0.0001		0.0001		0.0002	0.0004	0.0002	0.0002
ADMA		0.0006	0.0004		0.0004	0.0006	0.0003	0.0004	0.0003	0.0005
Ala	0.1200	0.1300	0.1600	0.1400	0.2100	0.2000	0.1300	0.1300	0.1100	0.2300
Allantoin	0.0030	0.0160	0.0023	0.0038	0.0091	0.0073	0.0060	0.0095	0.0063	0.0057
Arg	0.0570	0.0640	0.0640	0.0680	0.2300	0.2600	0.0370	0.0470	0.0460	0.1800
Arg-Glu	0.0004	0.0002	0.0003	0.0004	0.0005	0.0008				0.0011
Argininosuccinic acid	0.0002	0.0004	0.0003	0.0004	0.0005	0.0005	0.0003	0.0003	0.0002	0.0004
Asn	0.0250	0.0370	0.0410	0.0290	0.0530	0.0540	0.0400	0.0250	0.0170	0.0590
Asp	0.0810	0.0880	0.1200	0.0880	0.0890	0.1400	0.0910	0.0560	0.0620	0.1800
Betaine	0.0071	0.0082	0.0064	0.0053	0.0210	0.0130	0.0055	0.0062	0.0077	0.0120
Betaine aldehyde_+H2O	0.0005	0.0020			0.0014	0.0003				
Biopterin		0.0003								
Cadaverine	0.0001	0.0001	0.0002	0.0001		0.0001	0.0004	0.0005	0.0002	0.0004
Carboxymethyllysine	0.0010	0.0016	0.0011	0.0010	0.0012	0.0009	0.0010	0.0011	0.0015	0.0010
Carnitine	0.0022	0.0021	0.0019	0.0021	0.0047	0.0054	0.0022	0.0021	0.0018	0.0030
Choline	0.0480	0.0330	0.0740	0.0350	0.1000	0.1000	0.0660	0.0280	0.0310	0.0700
Citrulline	0.0240	0.0180	0.0290	0.0200	0.0091	0.0100	0.0270	0.0240	0.0310	0.0260
Creatine	0.0150	0.0180	0.0200	0.0250	0.0740	0.0380	0.0260	0.0120	0.0180	0.0470
Creatinine	0.0003	0.0310		0.0049	0.0078	0.0240	0.0069	0.0005	0.0027	0.0004
Cys	0.0028	0.0003	0.0034	0.0082	0.0011	0.0110	0.0016	0.0008	0.0016	0.0021
Cys-Gly	0.0009		0.0004	0.0014		0.0023		0.0001	0.0002	
Cysteine glutathione disulfide	0.0011	0.0002	0.0006	0.0002	0.0034	0.0030	0.0002			0.0002
Cystine	0.0008	0.0014	0.0006	0.0002	0.0026	0.0017	0.0003	0.0002	0.0004	0.0002
Cytidine	0.0022	0.0020	0.0027	0.0023	0.0030	0.0014	0.0028	0.0050	0.0034	0.0018
Cytosine	0.0018	0.0023	0.0021	0.0013	0.0007	0.0003	0.0019	0.0014	0.0017	0.0020
Daminozide, Ala-Ala	0.0046	0.0015	0.0041	0.0032	0.0020	0.0030	0.0023	0.0038	0.0022	0.0029
Diethanolamine	0.0012	0.0005	0.0005	0.0014		0.0014	0.0006	0.0011	0.0006	0.0010
Diethylaminomalonic acid	0.0017	0.0016	0.0017	0.0018	0.0020	0.0024	0.0018	0.0017	0.0015	0.0022
Diphenylcarbazide	0.0016		0.0012	0.0009						
Dyphylline	0.0014	0.0016	0.0010	0.0021		0.0020	0.0008	0.0009	0.0023	0.0008
Ethanolamine	0.0042	0.0062	0.0052	0.0052	0.0130	0.0094	0.0045	0.0048	0.0047	0.0093
GABA	0.0038		0.0029	0.0042			0.0038	0.0041	0.0053	0.0067
Galactosamine and/or Glucosamine				0.0007				0.0005	0.0004	
Gln	0.0400	0.0450	0.0560	0.0520	0.0800	0.0790	0.0390	0.0380	0.0340	0.0910
Glu	0.2000	0.2100	0.2400	0.2000	0.2100	0.2700	0.2400	0.2700	0.1700	0.3200
Glu-Glu	0.0034	0.0015	0.0039	0.0038	0.0027	0.0035	0.0014	0.0017	0.0014	0.0027
Gluconolactone	0.0016	0.0066	0.0014	0.0029	0.0043	0.0160	0.0031	0.0025	0.0029	0.0022
Glutathione (GSH)	0.0019	0.0002	0.0063	0.0037	0.0039	0.0059	0.0004	0.0002	0.0002	0.0033
Glutathione (GSSG)_divalent	0.0021		0.0023	0.0004	0.0044	0.0034	0.0001			0.0003
Gly	0.1000	0.1100	0.1200	0.1000	0.1100	0.1200	0.1200	0.1000	0.0670	0.1400
Gly-Asp	0.0010	0.0013	0.0011	0.0011	0.0005	0.0015	0.0006	0.0005	0.0004	0.0010
Gly-Gly	0.0024	0.0015	0.0029	0.0028	0.0013	0.0027	0.0027	0.0035	0.0015	0.0032
Glycerol	0.1400	0.1300	0.0910	0.0990	0.0710	0.1100	0.1100	0.1000	0.1400	0.1100
Glycerophosphocholine	0.0010	0.0010	0.0011	0.0009	0.0051	0.0067	0.0007	0.0005	0.0007	0.0013
Guanine	0.0007	0.0005	0.0004				0.0028	0.0018	0.0007	
Guanosine	0.0014	0.0011	0.0019	0.0016	0.0029	0.0023	0.0014	0.0027	0.0007	0.0011
His	0.0340	0.0320	0.0450	0.0320	0.0400	0.0480	0.0350	0.0340	0.0250	0.0610
His-Glu	0.0009	0.0010	0.0009	0.0007	0.0010	0.0010	0.0006	0.0006	0.0005	0.0011
Hydroxyproline	0.0008	0.0021	0.0005	0.0006	0.0006	0.0014	0.0009	0.0009	0.0011	0.0007
Hypotaurine	0.0011	0.0004	0.0011	0.0013	0.0010	0.0016	0.0008	0.0013	0.0010	0.0015
Hypoxanthine	0.0045	0.0033	0.0074	0.0021	0.0024	0.0034	0.0054	0.0089	0.0081	0.0062
Ile	0.1500	0.1200	0.2100	0.1600	0.2600	0.2600	0.1300	0.1300	0.1100	0.3000
Inosine	0.0049	0.0034	0.0027	0.0044	0.0140	0.0110	0.0042	0.0098	0.0038	0.0056
Isoglutamic acid	0.0010		0.0010				0.0004	0.0003		0.0007
Leu	0.2400	0.2300	0.3300	0.2800	0.5200	0.5000	0.2000	0.2000	0.2000	0.5300
Lys	0.1000	0.0900	0.1400	0.1200	0.2300	0.2500	0.0830	0.0960	0.0780	0.2200
Mannosamine		0.0005		0.0004		0.0009	0.0004	0.0004	0.0003	
Met	0.0330	0.0270	0.0440	0.0370	0.0740	0.0730	0.0270	0.0300	0.0270	0.0730
Methionine sulfoxide	0.0011	0.0016	0.0023	0.0017	0.0019	0.0017	0.0012	0.0012	0.0010	0.0036
N-Acetylgalactosamine, N-Acetylmannosamine and/or N-Acetylglucosamine		0.0008		0.0013				0.0009	0.0014	
N-Acetylhistidine	0.0004	0.0021	0.0003	0.0007	0.0011	0.0013	0.0010	0.0014	0.0011	0.0012
N-Acetyllysine	0.0052	0.0026	0.0069	0.0054	0.0061	0.0082	0.0031	0.0018	0.0019	0.0035
N-Acetylornithine	0.0020	0.0009	0.0025	0.0014	0.0013	0.0012	0.0011	0.0009	0.0008	0.0010
N-Acetylputrescine	0.0019	0.0064	0.0011	0.0017	0.0008	0.0003	0.0007	0.0019	0.0014	0.0004
N-Acetylserine	0.0017	0.0057	0.0016	0.0012	0.0010	0.0015	0.0024	0.0027	0.0072	0.0039
N1,N8-Diacetylspermidine	0.0008	0.0007	0.0005	0.0004	0.0004		0.0008	0.0013	0.0009	0.0011
N1-Acetylspermine	0.0001							0.0001		0.0001
N2-Succinylornithine	0.0004			0.0004			0.0006	0.0018	0.0008	0.0002
N6,N6,N6-Trimethyllysine	0.0006	0.0010	0.0007	0.0007	0.0012	0.0017	0.0005	0.0004	0.0003	0.0010
N6-Methyladenine	0.0005	0.0013	0.0003	0.0005	0.0006	0.0005	0.0006	0.0007	0.0006	0.0005
N8-Acetylspermidine	0.0013	0.0020	0.0012	0.0009	0.0011	0.0004	0.0005	0.0008	0.0016	0.0011
Nicotinamide	0.0012	0.0015	0.0013	0.0012	0.0037	0.0045	0.0014	0.0051	0.0024	0.0041
Nicotinic acid	0.0016	0.0020	0.0017	0.0007	0.0009	0.0012	0.0013	0.0017	0.0032	0.0018
NMN	0.0007	0.0006	0.0005	0.0002			0.0020	0.0022	0.0023	0.0003
O-Acetylcarnitine	0.0011	0.0011	0.0011	0.0009	0.0032	0.0025			0.0017	0.0011
Ophthalmic acid	0.0011	0.0012	0.0017	0.0016	0.0015	0.0020	0.0010	0.0009	0.0011	0.0015
Ornithine	0.0170	0.0066	0.0210	0.0190	0.0074	0.0094	0.0160	0.0100	0.0092	0.0270
Phe	0.0960	0.0870	0.1400	0.1100	0.2300	0.2300	0.0850	0.0720	0.0680	0.2000
Phosphorylcholine	0.0016	0.0008	0.0009	0.0022	0.0140	0.0100	0.0005	0.0005	0.0006	0.0054
Pro	0.0730	0.0950	0.1100	0.0900	0.1300	0.1400	0.0860	0.0820	0.0640	0.1500
Putrescine	0.0063	0.0004	0.0052	0.0039		0.0003	0.0040	0.0059	0.0025	0.0006
Pyridoxamine	0.0008		0.0008				0.0004	0.0006		0.0005
Pyridoxine	0.0004	0.0002						0.0004		0.0005
S-Adenosylmethionine	0.0008	0.0001	0.0006	0.0004	0.0004	0.0001	0.0004	0.0002	0.0003	0.0006
S-Lactoylglutathione					0.0002	0.0002		0.0001		0.0003
S-Methylmethionine	0.0004		0.0004	0.0003		0.0005				
Sarcosine	0.0015	0.0009	0.0015	0.0009			0.0019	0.0014	0.0011	0.0019
Ser	0.0560	0.0610	0.0790	0.0670	0.1000	0.0950	0.0450	0.0450	0.0360	0.1100
Ser-Glu	0.0029	0.0024	0.0033	0.0033	0.0031	0.0042	0.0021	0.0020	0.0016	0.0038
Spermidine	0.0093	0.0097	0.0063	0.0036	0.0062	0.0031	0.0053	0.0130	0.0067	0.0150
Spermine	0.0002	0.0005			0.0004	0.0001	0.0002	0.0004	0.0002	0.0002
Stachydrine	0.0011	0.0009	0.0010	0.0007	0.0010	0.0014	0.0008	0.0004	0.0005	0.0003
Taurine	0.1300	0.1100	0.1400	0.2100	0.1500	0.1900	0.1500	0.0900	0.0650	0.0800
Thiamine	0.0005	0.0005	0.0006	0.0002	0.0004	0.0003	0.0001	0.0003	0.0002	0.0002
Thiamine phosphate	0.0001		0.0001		0.0001		0.0001	0.0002	0.0002	0.0001
Thiaproline		0.0021	0.0005		0.0110	0.0004	0.0007	0.0009	0.0002	
Thr	0.0530	0.0610	0.0740	0.0620	0.0910	0.0940	0.0610	0.0550	0.0460	0.1100
Thr-Asp	0.0014	0.0008	0.0009	0.0007	0.0006	0.0007	0.0006		0.0004	0.0004
Thymidine	0.0008	0.0019	0.0008	0.0010	0.0020	0.0015	0.0007	0.0009	0.0010	0.0013
Triethanolamine						0.0005				
Trimethylamine			0.0009		0.0007	0.0011				
Trimethylamine N-oxide		0.0017		0.0005	0.0010	0.0003				0.0003
Trp	0.0350	0.0350	0.0470	0.0380	0.0510	0.0670	0.0450	0.0290	0.0200	0.0600
Tyr	0.0530	0.0470	0.0730	0.0600	0.1200	0.1300	0.0480	0.0470	0.0370	0.1100
Tyr-Glu	0.0011	0.0009	0.0013	0.0012	0.0019	0.0019	0.0008	0.0008	0.0007	0.0016
Tyramine	0.0009		0.0010							
Tyrosine methyl ester		0.0007								0.0002
Uracil	0.0009		0.0012					0.0018		0.0016
Urea	0.2100	0.1900	0.1400	0.1500	0.1900	0.1100	0.0870	0.0180	0.0640	
Uridine	0.0016	0.0018	0.0012	0.0010	0.0009	0.0008	0.0013	0.0032	0.0020	0.0010
Urocanic acid	0.0012	0.0120	0.0012	0.0021	0.0046	0.0011	0.0005	0.0016	0.0002	0.0047
Val	0.1400	0.1300	0.2000	0.1500	0.2400	0.2400	0.1400	0.1400	0.1200	0.2900
Xanthine	0.0040	0.0027	0.0092	0.0021	0.0030	0.0029	0.0037	0.0097	0.0024	0.0081
XC0001	0.0002		0.0002	0.0001		0.0001				
XC0017		0.0017			0.0016	0.0015	0.0006		0.0005	0.0006
XC0040		0.0006			0.0005	0.0006	0.0003			
XC0065		0.0004		0.0002	0.0002	0.0004		0.0003		0.0004
XC0120	0.0009	0.0007	0.0005	0.0001	0.0009	0.0005	0.0002	0.0001	0.0002	0.0000
XC0126		0.0010		0.0003		0.0022	0.0005	0.0003	0.0004	0.0002
β-Ala	0.0007	0.0004	0.0007			0.0005	0.0006	0.0009	0.0005	0.0007
β-Ala-Lys		0.0004	0.0006	0.0006	0.0014	0.0020				0.0007
γ-Butyrobetaine	0.0006	0.0004	0.0006	0.0004	0.0011	0.0008	0.0003	0.0004	0.0005	0.0004
γ-Glu-Cys	0.0008	0.0002	0.0003	0.0011	0.0015	0.0016	0.0005	0.0003	0.0001	0.0024
γ-Glu-Val-Gly		0.0016	0.0006	0.0013	0.0007	0.0018	0.0011	0.0011	0.0013	0.0008
2-Hydroxy-4-methylvaleric acid	0.0002	0.0018	0.0002	0.0002	0.0003	0.0005	0.0008	0.0007	0.0009	0.0002
2-Hydroxyglutaric acid								0.0001	0.0002	0.0002
2-Hydroxyvaleric acid		0.0002			0.0001	0.0001	0.0001	0.0001	0.0001	
3'-CMP and/or 2'-CMP	0.0000		0.0001			0.0001				
3-Hydroxybutyric acid	0.0003	0.0004	0.0003	0.0003	0.0008		0.0005	0.0004	0.0006	0.0007
3-Indoxylsulfuric acid	0.0006	0.0090	0.0003	0.0022	0.0020	0.0006	0.0010	0.0011	0.0006	0.0010
3-Ureidopropionic acid	0.0001	0.0006		0.0001						
4-Acetamidobutanoic acid		0.0001								
4-Methyl-2-oxovaleric acid and/or 3-Methyl-2-oxovaleric acid	0.0004	0.0005	0.0003	0.0004		0.0008	0.0004	0.0003	0.0004	0.0004
4-Pyridoxic acid	0.0004	0.0009	0.0004	0.0003	0.0004	0.0002	0.0003	0.0004	0.0003	0.0007
5-Oxoproline	0.0008	0.0025	0.0008	0.0016	0.0012	0.0025	0.0010	0.0009	0.0011	0.0016
8-Hydroxyoctanoic acid and/or 2-Hydroxyoctanoic acid		0.0000	0.0000				0.0000			
ADP	0.0000					0.0001				0.0000
ADP-ribose	0.0001					0.0004	0.0001	0.0001		0.0001
Allantoic acid	0.0001	0.0036		0.0003	0.0002	0.0002	0.0001	0.0001		0.0001
AMP	0.0006	0.0002	0.0003	0.0004	0.0004	0.0012	0.0004	0.0002	0.0002	0.0008
Ascorbate 2-sulfate		0.0007		0.0001	0.0004	0.0001	0.0001	0.0002	0.0001	0.0001
Azelaic acid	0.0002	0.0002	0.0001	0.0002		0.0002	0.0001		0.0002	0.0001
cGMP		0.0001			0.0001					
Citric acid	0.0019	0.0020	0.0013	0.0012	0.0017	0.0030	0.0025	0.0026	0.0023	0.0019
CMP	0.0007	0.0003	0.0008	0.0006	0.0006	0.0008	0.0008	0.0006	0.0004	0.0011
CMP-N-acetylneuraminate	0.0001	0.0001	0.0001	0.0001	0.0002	0.0002	0.0001	0.0001	0.0001	0.0001
Cysteic acid	0.0000	0.0000	0.0001		0.0000	0.0001	0.0001	0.0001	0.0001	0.0001
Cysteinesulfinic acid	0.0001	0.0000	0.0001	0.0001		0.0002	0.0000			
dAMP	0.0003	0.0004	0.0003	0.0006	0.0010	0.0012	0.0001		0.0000	0.0006
dCMP	0.0005	0.0009	0.0005	0.0010	0.0020	0.0021	0.0001	0.0000	0.0001	0.0013
Desthiobiotin								0.0001		
Digalacturonic acid	0.0001	0.0003	0.0001					0.0001	0.0001	0.0001
dTMP	0.0007	0.0011	0.0006	0.0015	0.0029	0.0032	0.0002	0.0001	0.0001	0.0017
Ethanolamine phosphate	0.0002	0.0000	0.0000	0.0003	0.0013	0.0015		0.0000		0.0002
Ethyl glucuronide	0.0003	0.0003	0.0003	0.0002		0.0002	0.0003	0.0004	0.0003	0.0004
Formiminoglutamic acid	0.0002	0.0001	0.0001	0.0001		0.0002	0.0002	0.0003	0.0002	0.0002
Fructose 6-phosphate	0.0001					0.0002	0.0001			
Fumaric acid	0.0005	0.0006	0.0005	0.0007	0.0005	0.0005				0.0006
Galacturonic acid-3	0.0002	0.0006		0.0004		0.0010	0.0003		0.0003	
Glucaric acid	0.0005	0.0032	0.0004	0.0015	0.0008	0.0063	0.0015	0.0008	0.0013	0.0007
Gluconic acid	0.0012	0.0069	0.0011	0.0034	0.0025	0.0220	0.0023	0.0016	0.0026	0.0012
Glucose 1-phosphate	0.0001			0.0001			0.0001			0.0001
Glucose 6-phosphate	0.0003		0.0001	0.0002	0.0001	0.0007	0.0003	0.0001		0.0001
Glucuronic acid-1 and/or Galacturonic acid-1	0.0015	0.0036	0.0012	0.0019	0.0012	0.0005	0.0006	0.0017	0.0007	0.0010
Glucuronic acid-2 and/or Galacturonic acid-2	0.0016	0.0017	0.0018	0.0038	0.0074	0.0032	0.0022	0.0040	0.0034	0.0016
Glyceric acid	0.0019	0.0031	0.0015	0.0007	0.0007	0.0008	0.0019	0.0019	0.0035	0.0025
Glycerol 3-phosphate	0.0004	0.0001	0.0004	0.0003	0.0007	0.0014	0.0004	0.0002	0.0001	0.0007
Glyoxylic acid		0.0003								
GMP	0.0002		0.0002	0.0001	0.0000	0.0001	0.0001	0.0001	0.0001	0.0001
Hexanoic acid									0.0001	
Homovanillic acid	0.0003	0.0012	0.0003	0.0006	0.0003	0.0003	0.0005	0.0008	0.0017	0.0006
IMP						0.0001				
Isethionic acid	0.0009	0.0043	0.0007	0.0023	0.0027	0.0009	0.0012	0.0010	0.0009	0.0012
Isobutyric acid and/or Butyric acid	0.0028	0.0007	0.0018	0.0011	0.0008	0.0027	0.0043	0.0031	0.0083	0.0010
Isocitric acid							0.0006	0.0006	0.0005	
Isovaleric acid and/or Valeric acid	0.0004		0.0003				0.0003	0.0005		0.0003
Isovalerylalanine and/or N-Acetylleucine	0.0001	0.0002	0.0001	0.0001	0.0001	0.0002	0.0001	0.0002	0.0002	0.0001
Lactic acid	0.0092	0.1700	0.0120	0.0240	0.0210	0.0450	0.0130	0.0023	0.0290	0.0150
Lauric acid	0.0001	0.0001	0.0001	0.0001	0.0001	0.0001	0.0001	0.0001	0.0001	0.0001
Malic acid	0.0080	0.0063	0.0071	0.0087	0.0076	0.0058	0.0097	0.0082	0.0053	0.0110
Mevalonic acid	0.0001		0.0000		0.0000	0.0001	0.0001	0.0003	0.0002	0.0001
Mucic acid	0.0005	0.0019	0.0002	0.0006	0.0006	0.0019	0.0009	0.0007	0.0008	0.0005
myo-Inositol 1-phosphate and/or myo-Inositol 3-phosphate	0.0001		0.0000	0.0001	0.0004	0.0005	0.0000			0.0001
myo-Inositol 2-phosphate	0.0002	0.0000	0.0003	0.0002	0.0001	0.0006	0.0001		0.0001	0.0001
N-Acetylalanine	0.0004	0.0024	0.0005	0.0007	0.0005	0.0014	0.0005	0.0006	0.0006	0.0006
N-Acetylasparagine	0.0001	0.0006	0.0001	0.0002	0.0001	0.0002	0.0002	0.0002	0.0003	0.0003
N-Acetylaspartic acid	0.0003	0.0002	0.0002	0.0001	0.0001	0.0002	0.0006	0.0006	0.0005	0.0007
N-Acetylcysteine			0.0001	0.0001	0.0000	0.0000	0.0001			0.0000
N-Acetylglucosamine 1-phosphate	0.0002	0.0001	0.0001	0.0002	0.0003	0.0002	0.0003	0.0003	0.0003	0.0004
N-Acetylglutamic acid	0.0004	0.0006	0.0004	0.0003	0.0002	0.0004	0.0012	0.0012	0.0011	0.0015
N-Acetylglutamine	0.0002	0.0005	0.0001	0.0002	0.0001	0.0001	0.0002	0.0002	0.0002	0.0002
N-Acetylglycine	0.0002	0.0007	0.0002	0.0001		0.0002	0.0002	0.0003	0.0009	0.0003
N-Acetylmethionine	0.0005	0.0017	0.0005	0.0006	0.0005	0.0010	0.0005	0.0005	0.0004	0.0005
N-Acetylmuramic acid	0.0001	0.0002	0.0002	0.0002			0.0002	0.0004	0.0002	0.0002
N-Acetylneuraminic acid	0.0003	0.0034	0.0002	0.0002	0.0020	0.0002	0.0001	0.0003	0.0001	0.0004
N-Acetylphenylalanine	0.0001	0.0001	0.0001	0.0001	0.0000	0.0001	0.0001	0.0000	0.0001	0.0000
N-Carbamoylaspartic acid									0.0002	
N-Formylmethionine	0.0002	0.0002	0.0002	0.0001	0.0001	0.0001	0.0001	0.0001	0.0001	0.0001
N-Glycolylneuraminic acid	0.0002	0.0007	0.0001	0.0003	0.0008	0.0003	0.0003	0.0003	0.0002	0.0003
NAD+	0.0001						0.0004	0.0001	0.0002	
o-Coumaric acid and/or p-Coumaric acid		0.0001	0.0000	0.0001	0.0000	0.0001				
O-Succinylhomoserine	0.0001		0.0001				0.0001	0.0001	0.0001	0.0001
Oxamic acid		0.0054								
p-Hydroxyphenylacetic acid	0.0002							0.0003		0.0001
Pantothenic acid	0.0015	0.0012	0.0020	0.0019	0.0008	0.0023	0.0009	0.0004	0.0004	0.0006
Pelargonic acid				0.0001	0.0001					
Propionic acid	0.0029	0.0012	0.0025	0.0018			0.0033	0.0028	0.0025	0.0026
Pyruvic acid						0.0030				
Quinic acid	0.0002	0.0007	0.0002	0.0003	0.0003	0.0013	0.0004	0.0003	0.0004	
Quinolinic acid		0.0004	0.0001	0.0001	0.0001	0.0002	0.0002	0.0003	0.0002	0.0001
Ribose 5-phosphate	0.0002		0.0001	0.0001	0.0001	0.0002	0.0001	0.0002	0.0001	0.0002
Ribulose 5-phosphate	0.0001					0.0001				0.0002
S-Sulfocysteine	0.0077	0.0043	0.0120	0.0130	0.0027	0.0094	0.0072	0.0062	0.0063	0.0240
Sedoheptulose 7-phosphate						0.0002				0.0001
Suberic acid	0.0001							0.0001		0.0002
Succinic acid	0.0130	0.0053	0.0120	0.0090	0.0049	0.0039	0.0160	0.0180	0.0170	0.0140
Terephthalic acid	0.0005	0.0005	0.0005	0.0005	0.0004	0.0005	0.0005	0.0005	0.0005	0.0005
Threonic acid	0.0007	0.0037	0.0004	0.0010	0.0011	0.0028	0.0015	0.0014	0.0015	0.0009
UDP-glucose and/or UDP-galactose	0.0000			0.0001	0.0000	0.0003	0.0001			0.0001
UDP-N-acetylgalactosamine and/or UDP-N-acetylglucosamine	0.0001			0.0001	0.0001	0.0003	0.0001	0.0001	0.0001	0.0002
UMP	0.0006	0.0001	0.0003	0.0004	0.0003	0.0007	0.0005	0.0002	0.0002	0.0008
Ureidoglycolic acid		0.0001								
Uric acid	0.0029	0.0019	0.0037	0.0032	0.0027	0.0024	0.0017	0.0022	0.0019	0.0057
XA0004		0.0002								
XA0012	0.0005	0.0019	0.0004	0.0004	0.0007	0.0005	0.0007	0.0006	0.0005	0.0012
XA0013	0.0004	0.0008	0.0004	0.0006	0.0002	0.0002	0.0004	0.0003	0.0002	0.0003
XA0017		0.0001		0.0000						
XA0019	0.0012	0.0018	0.0012	0.0018	0.0037	0.0009	0.0014	0.0007	0.0007	0.0008
XA0033	0.0004	0.0003	0.0002	0.0006	0.0031	0.0021	0.0002	0.0002	0.0002	0.0012
XA0035	0.0002	0.0030	0.0002	0.0007	0.0035	0.0006	0.0010	0.0013	0.0008	0.0011
Xanthosine	0.0001	0.0001	0.0001	0.0001	0.0001	0.0001	0.0000	0.0000	0.0001	
Xanthurenic acid		0.0004		0.0001	0.0001					0.0000
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	PubChem ID	quantitated m/z	migration time
1-Methyl-4-imidazoleacetic acid	75810	141.066	8.04
1-Methylhistidine and/or 3-Methylhistidine		170.093	7.24
1H-Imidazole-4-propionic acid	10105257	141.066	7.86
2'-Deoxycytidine	13711	228.099	9.2
2'-Deoxyguanosine	187790	268.105	11.32
2,6-Diaminopimelic acid	439283	191.103	8.62
2-(Creatinine-3-yl)propionic acid		186.088	10.97
3-Methylguanine	76292	166.073	8.23
4-(β-Acetylaminoethyl)imidazole	69602	154.097	8.19
5,6,7,8-Tetrahydrobiopterin	44257	242.127	9.54
5-Aminovaleric acid	138	118.087	7.8
5-Hydroxylysine	3032849	163.108	6.91
5-Methylcytosine	65040	126.067	7.55
7,8-Dihydrobiopterin	119055	240.111	10.79
7-Methylguanine	11361	166.072	7.99
Adenine	190	136.063	7.37
Adenosine	60961	268.105	9.65
ADMA	123831	203.151	7.41
Ala	602	90.056	8.8
Allantoin	204	159.052	23.04
Arg	6322	175.12	6.86
Arg-Glu	0	304.164	7.27
Argininosuccinic acid	16950	291.131	9.19
Asn	236	133.061	10.27
Asp	424	134.045	11.38
Betaine	247	118.087	11.09
Betaine aldehyde_+H2O	249	120.102	7.22
Biopterin	2380	238.095	11.72
Cadaverine	273	103.123	4.77
Carboxymethyllysine	123800	205.12	8.98
Carnitine	85	162.114	8.28
Choline	305	104.108	6.61
Citrulline	9750	176.104	10.87
Creatine	586	132.077	8.63
Creatinine	588	114.066	7.06
Cys	594	122.028	11.12
Cys-Gly	439498	179.049	8.98
Cysteine glutathione disulfide	10455148	427.098	11.48
Cystine	595	241.033	10.8
Cytidine	6175	244.095	9.45
Cytosine	597	112.052	7.01
Daminozide, Ala-Ala		161.093	9.04
Diethanolamine	8113	106.087	7.4
Diethylaminomalonic acid	81272	176.093	8.8
Diphenylcarbazide	8789	243.124	23.39
Dyphylline	3182	255.107	23.09
Ethanolamine	700	62.061	6.11
GABA	119	104.071	7.45
Galactosamine and/or Glucosamine		180.087	9.03
Gln	738	147.077	10.56
Glu	611	148.061	10.75
Glu-Glu	439500	277.105	10.72
Gluconolactone	7027	179.056	24.02
Glutathione (GSH)	124886	308.093	13.15
Glutathione (GSSG)_divalent	65359	307.085	12.04
Gly	750	76.04	8.07
Gly-Asp	97363	191.067	9.66
Gly-Gly	11163	133.061	8.14
Glycerol	753	93.055	23.05
Glycerophosphocholine	439285	258.111	22.64
Guanine	764	152.06	8.06
Guanosine	6802	284.101	12.39
His	773	156.078	7.05
His-Glu	7010583	285.12	7.33
Hydroxyproline	5810	132.067	11.9
Hypotaurine	107812	110.028	18.57
Hypoxanthine	790	137.047	10.9
Ile	791	132.103	10.01
Inosine	6021	269.089	20.12
Isoglutamic acid	73064	148.061	8.93
Leu	857	132.103	10.11
Lys	866	147.114	6.63
Mannosamine	440049	180.088	8.78
Met	876	150.059	10.53
Methionine sulfoxide	158980	166.053	11.62
N-Acetylgalactosamine, N-Acetylmannosamine and/or N-Acetylglucosamine		222.099	23.08
N-Acetylhistidine	75619	198.088	9.6
N-Acetyllysine	92907	189.125	9.5
N-Acetylornithine	439232	175.108	9.31
N-Acetylputrescine	122356	131.119	8.22
N-Acetylserine	65249	148.061	24.33
N1,N8-Diacetylspermidine	389613	230.186	10.04
N1-Acetylspermine	916	245.233	5.33
N2-Succinylornithine	127370	233.115	10.09
N6,N6,N6-Trimethyllysine	440120	189.161	6.93
N6-Methyladenine	67955	150.077	7.68
N8-Acetylspermidine	123689	188.177	6.1
Nicotinamide	936	123.056	7.15
Nicotinic acid	938	124.04	9.78
NMN	14180	335.065	21.5
O-Acetylcarnitine	439756	204.124	8.81
Ophthalmic acid	7018721	290.137	13.11
Ornithine	389	133.098	6.57
Phe	994	166.087	10.91
Phosphorylcholine	1014	184.075	21.35
Pro	614	116.071	10.62
Putrescine	1045	89.108	4.5
Pyridoxamine	1052	169.098	5.71
Pyridoxine	1054	170.082	8.32
S-Adenosylmethionine	34755	399.145	6.86
S-Lactoylglutathione	440018	380.116	13.85
S-Methylmethionine	145692	164.074	7.1
Sarcosine	1088	90.056	9.24
Ser	617	106.051	9.77
Ser-Glu	0	235.094	10.18
Spermidine	1102	146.166	4.32
Spermine	1103	203.224	4.27
Stachydrine	115244	144.103	11.35
Taurine	1123	126.023	23.03
Thiamine	1130	265.112	6.35
Thiamine phosphate	1131	345.08	10.54
Thiaproline	9934	134.028	13.95
Thr	6288	120.066	10.31
Thr-Asp	3280446	235.094	10.42
Thymidine	5789	243.1	23.09
Triethanolamine	7618	150.114	8.01
Trimethylamine	1146	60.081	5.63
Trimethylamine N-oxide	1145	76.076	6.35
Trp	1148	205.098	10.83
Tyr	1153	182.082	11.18
Tyr-Glu	0	311.126	10.97
Tyramine	5610	138.093	8.04
Tyrosine methyl ester	70652	196.098	8.93
Uracil	1174	113.034	23.08
Urea	1176	61.04	22
Uridine	6029	245.079	23.1
Urocanic acid	736715	139.051	8.04
Val	1182	118.087	9.81
Xanthine	1188	153.041	20.06
XC0001	0	72.082	6.14
XC0017	0	130.098	7.58
XC0040	0	174.088	12.04
XC0065	0	221.093	13
XC0120	0	298.053	9.24
XC0126	0	310.115	15.01
β-Ala	239	90.056	7.09
β-Ala-Lys	440638	218.151	6.55
γ-Butyrobetaine	134	146.118	7.85
γ-Glu-Cys	123938	251.071	12.73
γ-Glu-Val-Gly	0	304.151	13.25
2-Hydroxy-4-methylvaleric acid	439960	131.072	8.88
2-Hydroxyglutaric acid	43	147.03	17.02
2-Hydroxyvaleric acid	98009	117.055	9.29
3'-CMP and/or 2'-CMP		322.047	9.85
3-Hydroxybutyric acid	441	103.04	9.58
3-Indoxylsulfuric acid	10258	212.003	9.62
3-Ureidopropionic acid	111	131.047	9.31
4-Acetamidobutanoic acid	18189	144.065	8.53
4-Methyl-2-oxovaleric acid and/or 3-Methyl-2-oxovaleric acid		129.055	9.6
4-Pyridoxic acid	6723	182.046	8.82
5-Oxoproline	7405	128.036	9.55
8-Hydroxyoctanoic acid and/or 2-Hydroxyoctanoic acid		159.103	8.12
ADP	6022	426.023	10.91
ADP-ribose	445794	558.064	8.56
Allantoic acid	203	175.046	8.8
AMP	6083	346.056	9.36
Ascorbate 2-sulfate	54676864	254.981	14.33
Azelaic acid	2266	187.098	12.12
cGMP	24316	344.038	7.71
Citric acid	311	191.02	26.23
CMP	6131	322.046	9.64
CMP-N-acetylneuraminate	448209	613.144	8.24
Cysteic acid	72886	167.998	11.47
Cysteinesulfinic acid	1549098	152.004	9.68
dAMP	12599	330.062	9.45
dCMP	13945	306.05	9.81
Desthiobiotin	643	213.126	7.78
Digalacturonic acid	439694	369.068	9.61
dTMP	9700	321.05	9.63
Ethanolamine phosphate	1015	140.011	8.09
Ethyl glucuronide	18392195	221.068	7.85
Formiminoglutamic acid	439233	173.056	8.25
Fructose 6-phosphate	603	259.023	10.01
Fumaric acid	444972	115.003	25.22
Galacturonic acid-3	439215	193.036	8.44
Glucaric acid	33037	209.03	14.52
Gluconic acid	10690	195.051	8.22
Glucose 1-phosphate	65533	259.025	10.17
Glucose 6-phosphate	5958	259.022	9.89
Glucuronic acid-1 and/or Galacturonic acid-1		193.035	8.31
Glucuronic acid-2 and/or Galacturonic acid-2		193.035	8.17
Glyceric acid	439194	105.019	10.42
Glycerol 3-phosphate	439162	171.006	12.15
Glyoxylic acid	760	72.994	11.75
GMP	6804	362.052	9.24
Hexanoic acid	8892	115.077	8.98
Homovanillic acid	1738	181.051	8.34
IMP	8582	347.04	9.65
Isethionic acid	7866	124.991	11.67
Isobutyric acid and/or Butyric acid		87.045	9.89
Isocitric acid	1198	191.02	28.5
Isovaleric acid and/or Valeric acid		101.061	9.29
Isovalerylalanine and/or N-Acetylleucine		172.097	8.08
Lactic acid	612	89.025	10.79
Lauric acid	3893	199.171	7.73
Malic acid	525	133.014	21.31
Mevalonic acid	134965	147.065	8.61
Mucic acid	3037582	209.03	14.05
myo-Inositol 1-phosphate and/or myo-Inositol 3-phosphate		259.023	10.31
myo-Inositol 2-phosphate	160886	259.024	10.49
N-Acetylalanine	88064	130.051	8.96
N-Acetylasparagine	99715	173.057	8.48
N-Acetylaspartic acid	65065	174.041	14.58
N-Acetylcysteine	12035	162.023	8.98
N-Acetylglucosamine 1-phosphate	440272	300.049	9.61
N-Acetylglutamic acid	70914	188.057	13.22
N-Acetylglutamine	25561	187.073	8.18
N-Acetylglycine	10972	116.036	9.61
N-Acetylmethionine	448580	190.054	8.19
N-Acetylmuramic acid	5462244	292.105	7.37
N-Acetylneuraminic acid	439197	308.099	7.31
N-Acetylphenylalanine	74839	206.083	8.03
N-Carbamoylaspartic acid	93072	175.037	15.45
N-Formylmethionine	439750	176.039	8.67
N-Glycolylneuraminic acid	440001	324.095	7.33
NAD+	5893	662.103	6.68
o-Coumaric acid and/or p-Coumaric acid		163.04	8.92
O-Succinylhomoserine	439406	218.067	12.25
Oxamic acid	974	88.004	13.25
p-Hydroxyphenylacetic acid	127	151.041	8.77
Pantothenic acid	6613	218.104	7.75
Pelargonic acid	8158	157.125	8.2
Propionic acid	1032	73.029	10.93
Pyruvic acid	1060	87.009	12.84
Quinic acid	6508	191.056	8.32
Quinolinic acid	1066	166.014	15.68
Ribose 5-phosphate	439167	229.012	10.62
Ribulose 5-phosphate	439184	229.012	11
S-Sulfocysteine	115015	199.969	11.28
Sedoheptulose 7-phosphate	165007	289.033	9.66
Suberic acid	10457	173.083	12.8
Succinic acid	1110	117.019	20.91
Terephthalic acid	7489	165.019	16.6
Threonic acid	5460407	135.03	9.29
UDP-glucose and/or UDP-galactose		565.049	8.71
UDP-N-acetylgalactosamine and/or UDP-N-acetylglucosamine		606.075	8.53
UMP	6030	323.029	9.86
Ureidoglycolic acid	439269	133.026	9.77
Uric acid	1175	167.021	8.99
XA0004	0	144.03	9.35
XA0012	0	166.017	9.48
XA0013	0	172.993	10.83
XA0017	0	186.112	7.89
XA0019	0	191.019	8.37
XA0033	0	242.08	7.73
XA0035	0	254.982	13.72
Xanthosine	64959	283.066	7.73
Xanthurenic acid	5699	204.031	12.64
METABOLITES_END
#END