#METABOLOMICS WORKBENCH n_hiraoka_20240509_004912 DATATRACK_ID:4828 STUDY_ID:ST003298 ANALYSIS_ID:AN005402 PROJECT_ID:PR002049
VERSION             	1
CREATED_ON             	May 14, 2024, 1:44 am
#PROJECT
PR:PROJECT_TITLE                 	Annual changes on metabolomics profile in latex
PR:PROJECT_SUMMARY               	To clarify seasonal changes in metabolites contained in latex, we determine the
PR:PROJECT_SUMMARY               	metabolomics profile in latex of Hevea brasiliensis throughout the year. As a
PR:PROJECT_SUMMARY               	result, a total of more than 400 metabolites had difference not only in amount,
PR:PROJECT_SUMMARY               	but also in existence.
PR:INSTITUTE                     	Sumitomo Riko Co., Ltd.
PR:DEPARTMENT                    	Fundamental Material Development Laboratory
PR:LAST_NAME                     	HIRAOKA
PR:FIRST_NAME                    	Nobuyuki
PR:ADDRESS                       	1, Higashi 3-chome, Komaki-shi, Aichi, 485-8550, Japan
PR:EMAIL                         	nobuyuki.hiraoka@jp.sumitomoriko.com
PR:PHONE                         	0568-77-2132
#STUDY
ST:STUDY_TITLE                   	Annual changes on metabolomics profile in latex
ST:STUDY_SUMMARY                 	Natural rubber (NR) is an important material with excellent physical properties.
ST:STUDY_SUMMARY                 	Unlike synthetic rubber from petroleum, NR contains non-rubber components such
ST:STUDY_SUMMARY                 	as proteins, lipids, and metal ions. The non-rubber components are known to
ST:STUDY_SUMMARY                 	affect the properties of NR. In this study, latex samples of Hevea brasiliensis
ST:STUDY_SUMMARY                 	were collected for nine months and their metabolites were comprehensively
ST:STUDY_SUMMARY                 	analyzed by mass spectrometry. NR was made from the same latex samples used for
ST:STUDY_SUMMARY                 	the mass spectrometry, and their vulcanization, tensile and thermal-aging
ST:STUDY_SUMMARY                 	properties were assessed. These results suggest that the metabolite composition
ST:STUDY_SUMMARY                 	in the latex and the NR properties changed seasonally. Correlation analysis
ST:STUDY_SUMMARY                 	between the metabolites and the properties of NR indicated that different
ST:STUDY_SUMMARY                 	metabolites affected different properties. A regression model of NR properties
ST:STUDY_SUMMARY                 	using metabolites as the explanatory variables suggests that about five
ST:STUDY_SUMMARY                 	metabolites need to be considered when examining the relationship between
ST:STUDY_SUMMARY                 	properties and metabolites. This method, which combines comprehensive analysis
ST:STUDY_SUMMARY                 	and characterization of NR, contributes to studies aimed at elucidating how the
ST:STUDY_SUMMARY                 	superior properties of NR are brought about.
ST:INSTITUTE                     	Sumitomo Riko Co., Ltd.
ST:DEPARTMENT                    	Fundamental Material Development Laboratory
ST:LAST_NAME                     	Nobuyuki
ST:FIRST_NAME                    	Hiraoka
ST:ADDRESS                       	1, Higashi 3-chome, Komaki-shi, Aichi 485-8550, Japan
ST:EMAIL                         	nobuyuki.hiraoka@jp.sumitomoriko.com
ST:PHONE                         	+81-568-77-2132
#SUBJECT
SU:SUBJECT_TYPE                  	Plant
SU:SUBJECT_SPECIES               	Hevea brasiliensis
#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           	STRCH-HMT-003	TFL269	Sample source:latex | collected month:May-22	
SUBJECT_SAMPLE_FACTORS           	STRCH-HMT-003	TFL272	Sample source:latex | collected month:Jun-22	
SUBJECT_SAMPLE_FACTORS           	STRCH-HMT-003	TFL275	Sample source:latex | collected month:Jul-22	
SUBJECT_SAMPLE_FACTORS           	STRCH-HMT-004	TFL278	Sample source:latex | collected month:Aug-22	
SUBJECT_SAMPLE_FACTORS           	STRCH-HMT-004	TFL281	Sample source:latex | collected month:Sep-22	
SUBJECT_SAMPLE_FACTORS           	STRCH-HMT-004	TFL284	Sample source:latex | collected month:Oct-22	
SUBJECT_SAMPLE_FACTORS           	STRCH-HMT-004	TFL287	Sample source:latex | collected month:Nov-22	
SUBJECT_SAMPLE_FACTORS           	STRCH-HMT-004	TFL290	Sample source:latex | collected month:Dec-22	
SUBJECT_SAMPLE_FACTORS           	STRCH-HMT-004	TFL293	Sample source:latex | collected month:Jan-23	
#COLLECTION
CO:COLLECTION_SUMMARY            	The latex collected on same day from some trees (Hevea brasiliensis) was mixed.
CO:SAMPLE_TYPE                   	Latex
CO:STORAGE_CONDITIONS            	4℃
#TREATMENT
TR:TREATMENT_SUMMARY             	Ammonia was added to the latex to prevent coagulation.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	For CE-TOFMS, the latex was plunged into methanol containing internal standards.
SP:SAMPLEPREP_SUMMARY            	The latex sample was homogenized thrice, and then centrifuged. The upper aqueous
SP:SAMPLEPREP_SUMMARY            	layer was centrifugally filtered to remove the proteins. The filtrate was then
SP:SAMPLEPREP_SUMMARY            	centrifugally concentrated and re-suspended in Milli-Q water for CE-MS analysis.
SP:SAMPLEPREP_SUMMARY            	For LC-TOFMS, the latex was plunged into 1% formic acid/acetonitrile containing
SP:SAMPLEPREP_SUMMARY            	the internal standard solution. The latex sample was homogenized thrice, and the
SP:SAMPLEPREP_SUMMARY            	mixture was yet again homogenized after adding Milli-Q water and then
SP:SAMPLEPREP_SUMMARY            	centrifuged. The supernatant was collected and 1% formic acid/acetonitrile and
SP:SAMPLEPREP_SUMMARY            	Milli-Q water were added to the precipitate. Homogenization and centrifugation
SP:SAMPLEPREP_SUMMARY            	were performed as described previously, and the supernatant was mixed with
SP:SAMPLEPREP_SUMMARY            	previously collected one. The mixed supernatant was filtrated to remove the
SP:SAMPLEPREP_SUMMARY            	proteins and phospholipids. The filtrate was then desiccated and dissolved in 1%
SP:SAMPLEPREP_SUMMARY            	isopropanol/Milli-Q water for LC-MS analysis.
SP:PROCESSING_STORAGE_CONDITIONS 	Room temperature
SP:EXTRACT_STORAGE               	-80℃
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	CE
CH:INSTRUMENT_NAME               	Agilent CE
CH:COLUMN_NAME                   	Fused silica capillary i.d. 50 μm × 80 cm
CH:SOLVENT_A                     	Cation Buffer Solution (p/n : H3301-1001)
CH:SOLVENT_B                     	Cation Buffer Solution (p/n : H3301-1001)
CH:FLOW_GRADIENT                 	not gradient
CH:FLOW_RATE                     	-
CH:COLUMN_TEMPERATURE            	20°C
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent 6210 TOF
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 (Keio University, Tsuruoka, Japan).
MS:MS_COMMENTS                   	Signal peaks corresponding to isotopomers, adduct ions, and other product ions
MS:MS_COMMENTS                   	of known metabolites were excluded, and the remaining peaks were annotated
MS:MS_COMMENTS                   	according to HMT’s metabolite database based on their m/z values and MTs.
MS:MS_COMMENTS                   	Areas of the annotated peaks were then normalized to internal standards and
MS:MS_COMMENTS                   	sample amount in order to obtain relative levels of each metabolite.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Relative Area
MS_METABOLITE_DATA_START
Samples	TFL269	TFL272	TFL275	TFL278	TFL281	TFL284	TFL287	TFL290	TFL293
Factors	Sample source:latex | collected month:May-22	Sample source:latex | collected month:Jun-22	Sample source:latex | collected month:Jul-22	Sample source:latex | collected month:Aug-22	Sample source:latex | collected month:Sep-22	Sample source:latex | collected month:Oct-22	Sample source:latex | collected month:Nov-22	Sample source:latex | collected month:Dec-22	Sample source:latex | collected month:Jan-23
1,3-Diaminopropane	1.01E-05	1.27E-05	1.92E-05						
1-Deoxynojirimycin				0.000608567	0.000985917	0.001096412	0.001230486	0.001198566	0.001078187
1-Methyl-4-imidazoleacetic acid	5.10E-05	1.52E-05	6.08E-05	1.62E-05	1.65E-05	2.44E-05	1.92E-05	2.95E-05	2.15E-05
1-Methyladenosine	8.74E-06	1.53E-05	1.35E-05	1.71E-05	9.21E-06	6.57E-06		8.42E-06	1.60E-05
2,4-Diaminobutyric acid	4.14E-05	2.70E-05	2.82E-05				2.73E-05	2.27E-05	2.04E-05
2'-Deoxycytidine				1.62E-05	1.12E-05	1.38E-05	1.20E-05	1.33E-05	6.70E-06
2-Methylserine	2.63E-05	1.97E-05	3.14E-05	3.40E-05			3.89E-05	3.96E-05	5.37E-05
2'-O-Methylcytidine				7.18E-06			4.27E-06	9.19E-06	1.08E-05
3-Amino-2-piperidone	0.002246192	0.001370407	0.001470898	0.000856552	0.001214719	0.001350464	0.002255295	0.00111125	0.001770301
3-Aminopropane-1,2-diol	0.00015981	0.000145416	0.000199414	0.000128386	0.000145808	0.000142024	0.00024369	0.000157513	0.000264879
3-Aminopropionitrile	1.25E-05	1.55E-05	7.16E-06	2.26E-05	2.02E-05				2.27E-05
3-Hydroxy-2-methyl-4-pyrone	0.007172278	0.008608442	0.008392608	0.015506758	0.016816838	0.016889212	0.012506062	0.011650345	0.013652311
3-Hydroxyanthranilic acid	4.68E-06	5.40E-06	6.04E-06						
3-Hydroxyproline				5.44E-05	9.07E-05	5.17E-05	4.41E-05		4.91E-05
3-Methylguanine	1.02E-05	7.42E-06	3.72E-05						
3-Nitrotyrosine	1.32E-05								
4-(β-Acetylaminoethyl)imidazole	6.79E-06								
4-Amino-3-hydroxybutyric acid	0.000104128	8.65E-05	8.51E-05	9.71E-05	6.43E-05	0.000108997	9.63E-05	7.42E-05	6.23E-05
4-Guanidinobutyric acid	0.000518541	0.000413709	0.000314471	0.000179544	0.000360643	0.000274443	0.000213014	0.000265889	0.000287996
4-Methylpyrazole				0.000408439	0.000931845	0.00073236	0.00062118	0.000756538	0.000798999
4-Oxopyrrolidine-2-carboxylic acid	0.000523309	0.000734259	0.000493482	0.001059512	0.000694008	0.000825357	0.001153602	0.001190426	0.001028622
5-Amino-3,4-dihydro-2H-pyrrole-2-carboxylic acid				0.001699523	0.001445879	0.00099887	0.00166334	0.002136368	0.002217625
5-Hydroxylysine	2.95E-05	2.87E-05	2.85E-05	2.90E-05	2.66E-05	2.85E-05	2.88E-05	3.26E-05	3.00E-05
5-Methyl-2'-deoxycytidine				1.64E-05		1.71E-05		1.70E-05	2.59E-05
5-Methylcytidine				1.29E-05	9.73E-06	8.98E-06		1.44E-05	1.82E-05
5-Methylcytosine	5.25E-06	4.79E-06	1.20E-05	7.74E-06	4.28E-06	1.16E-05	1.21E-05	8.16E-06	1.17E-05
Adenine	0.003886918	0.003795274	0.006479407	0.002112043	0.003345547	0.003280389	0.002905332	0.001242256	0.002998169
Adenosine				6.82E-05					
ADMA	0.001064568	0.001146223	0.000942814	0.000913084	0.001021853	0.001145908	0.00059265	0.00061147	0.000502366
Ala	0.002092314	0.003043564	0.001980016	0.003773922	0.003575696	0.004022243	0.003468226	0.00287204	0.00376666
Albendazole			3.84E-06						
allo-Threonine	0.00033027	0.000457066	0.000386548	0.000377932	0.000455096	0.000323983	0.000365535	0.000581647	0.000564907
Aminoacetone	0.000346246	0.000409078	0.000499139	0.000214824	0.000228759	0.000207342		0.000236776	0.000215122
Arg	0.004524475	0.006098699	0.005518935	0.005250971	0.005692749	0.006948452	0.005572124	0.004767583	0.005283641
Argininosuccinic acid	0.000364082	0.000472839	0.000377624	0.000315356	0.000484164	0.000422194	0.000360814	0.00049319	0.000469538
Asn	0.000583418	0.000783858	0.000526355	0.00115293	0.000951203	0.001948511	0.001838075	0.002957461	0.001182493
Asp	0.022455113	0.018346288	0.029306506	0.0105151	0.011538362	0.022403743	0.031863292	0.024109855	0.02160567
Betaine	0.019334938	0.019904864	0.021220971	0.026094024	0.025768223	0.027628431	0.032055624	0.028911352	0.040604399
Betaine aldehyde_+H2O	0.000657441	0.000440555	0.000573949	0.000215916	0.000510284	0.000301987	8.16E-05	0.00018079	5.75E-05
Betonicine	3.57E-05	2.50E-05	4.70E-05	4.12E-05			4.13E-05	4.34E-05	5.72E-05
Cadaverine	0.00013035	0.000177256	0.000377688	5.26E-05	2.54E-05	4.92E-05	4.91E-05	8.63E-05	0.000150003
Caffeine				0.00836809	0.008872709	0.008129504	0.008241921	0.008257747	0.008404119
Carboxymethyllysine	0.000105342	0.000140731	0.000164443	0.000137195	0.000117244	0.000139305	0.000157446	0.000155382	0.000153591
Carnitine	0.009508241	0.009030823	0.010852682	0.008422727	0.008726333	0.012050483	0.012304329	0.009513353	0.010806487
Choline	0.00500823	0.003731862	0.004597452	0.005012665	0.005196831	0.002562581	0.002261814	0.004570815	0.005534598
cis-4-Hydroxyproline	3.09E-05	3.03E-05	3.22E-05	2.97E-05	2.54E-05	3.61E-05	3.65E-05	3.10E-05	4.61E-05
Citrulline	0.000253616	0.000404702	0.000343022	0.000259961	0.000283063	0.000206094	0.000279393	0.000315716	0.000299469
Creatinine	4.83E-05	5.42E-05	4.15E-05	8.31E-05	0.000115454	7.54E-05	5.56E-05	0.000158439	8.64E-05
Cystathionine		6.79E-06	9.29E-06						
Cysteine glutathione disulfide	2.66E-05	8.56E-05	0.000133032	8.43E-05	2.42E-05	0.000313286	0.000356236	0.000122415	0.000141538
Cystine	3.34E-06	1.92E-05	0.000452854	4.31E-05		0.00013204	6.91E-05	2.26E-05	1.28E-05
Cytidine	1.08E-05	1.36E-05		0.000364908	0.000366836	0.000415821	0.00037982	0.001134828	0.000964514
Cytosine	6.13E-05	9.03E-05	8.84E-05	6.36E-05	4.96E-05	6.95E-05	9.46E-05	0.000123534	0.000165966
Dimethylaminoethanol	9.63E-05	7.85E-05	5.34E-05	5.49E-05	5.77E-05	4.49E-05	4.56E-05	5.40E-05	
Ectoine	0.000157925	9.77E-05	5.36E-05	7.37E-05	7.08E-05	6.59E-05	7.15E-05	0.000123728	6.67E-05
Ergothioneine	0.003831147	0.004961712	0.005393785				0.00469021	4.00E-05	
Ethanolamine	0.005483447	0.005428067	0.006640913	0.005132063	0.004420946	0.003695251	0.003769466	0.006004391	0.00679987
Ethylacetimidate	0.000474825	0.001294148	0.001286485	0.000608322	0.000978482	0.000703011	0.00067589	0.000629687	0.000766321
GABA	0.003362065	0.004906206	0.004456335	0.003307077	0.003601648	0.003378221	0.000455927	0.001544363	0.000515042
Gibberellic acid	1.78E-05	1.50E-05	1.73E-05		1.17E-05	1.37E-05		1.48E-05	1.54E-05
Gln	0.001526757	0.004153772	0.002155836	0.017112528	0.003855199	0.013190663	0.005135346	0.031722799	0.011797083
Glu	0.002496064	0.003511651	0.002456997	0.006058261	0.003635098	0.004829816	0.006562333	0.00672695	0.006085712
Gluconolactone	0.000285125	0.000389023	0.000345513	0.000342072	0.000388048	0.000265195	0.000345609	0.000257254	0.000456239
Glucosamine	0.00703253	0.001774343	0.005525762	0.016609154	0.00323795	0.010393997	0.008922061	0.003053713	0.003026549
Glucosaminic acid	2.50E-05	2.82E-05	8.48E-05	4.72E-05	1.51E-05	5.15E-05	4.05E-05	3.41E-05	1.94E-05
Glu-Glu	5.17E-06	5.75E-06	7.14E-06	1.28E-05			9.20E-06	8.98E-06	9.84E-06
Glutathione (GSSG)_divalent	0.000268403	0.000302751	3.57E-05	0.000353646	0.000308066	0.001203827	0.001810302	0.000975205	0.001902816
Gly	0.000520236	0.000584092	0.000575335	0.033403449	0.03189593	0.028479259	0.030604706	0.040158429	0.039732547
Gly-Asp	1.45E-05	1.69E-05	2.09E-05	1.89E-05	1.65E-05	1.65E-05	1.35E-05	1.54E-05	1.44E-05
Glycerol	0.002479759	0.002224201	0.001543675	0.001246749	0.002509987	0.002038298	0.005423343	0.018832394	0.001487225
Glycerophosphocholine	0.023190865	0.021253967	0.012864592	0.007285118	0.026762334	0.052266225	0.056470439	0.019562704	0.019895481
Gly-Gly			3.40E-05	7.79E-05	7.31E-05	6.83E-05	4.90E-05	4.91E-05	7.93E-05
Gly-Leu	1.36E-05	1.18E-05	1.44E-05		1.81E-05	1.83E-05			
Guanidinosuccinic acid	6.27E-06	7.30E-06			8.22E-06	4.95E-06	8.91E-06	6.37E-06	8.21E-06
Guanidoacetic acid	8.74E-05	6.07E-05	3.74E-05	2.08E-05	8.01E-05	4.28E-05	4.20E-05	4.77E-05	6.07E-05
Guanine	0.001208276	0.001310189	0.000111815	0.000231259	0.000259323	0.000346892	0.000318468	0.000340586	0.000913123
Guanosine	0.00041311	0.00046853	3.10E-05	0.000583746	0.000552097	0.00021269	2.91E-05	0.000350233	0.000253901
Gulonolactone	0.000370874	0.000396903	0.00029703	0.000375546	0.000332311	0.000286611	0.000342911	0.000437183	0.000458151
H-Asp(Gly-OH)-OH				1.31E-05	1.52E-05	1.72E-05	2.02E-05	3.15E-05	1.67E-05
Hercynine	0.004836694	0.005641969	0.008704854	0.00433472	0.005067559	0.007176587	0.011328119	0.007538547	0.013155402
Hexylamine	1.57E-05								
His	0.004088938	0.00594182	0.007301927	0.007190785	0.005841316	0.005004554	0.002952623	0.006782268	0.006831301
Histamine	1.11E-05	1.29E-05	2.29E-05	5.46E-06	9.10E-06	1.31E-05	1.81E-05	1.31E-05	8.85E-05
Homoarginine	0.00018822	0.000171511	0.000139845						
Homocitrulline	3.27E-05	2.39E-05	3.08E-05				2.79E-05	2.89E-05	2.75E-05
Homoserine	0.000504981	0.000803497	0.000930535	0.000612804	0.000626265	0.000528406	0.000684964	0.000623701	0.000748275
Hydroxyproline	4.45E-05	5.15E-05	4.64E-05	4.89E-05	4.74E-05	3.65E-05	5.49E-05	4.85E-05	4.39E-05
Hypotaurine	1.66E-05	1.55E-05	9.34E-06	2.66E-05	3.61E-05	1.93E-05	2.18E-05	4.20E-05	4.86E-05
Hypoxanthine	0.00072557	0.000590642	0.001401986	0.000203205	0.000151158	0.000390705	0.0003686	0.000109883	0.00023869
Ile	0.01685819	0.017592404	0.024192768	0.023611809	0.021322168	0.01793858	0.014421001	0.022307076	0.020739253
Imidazole-4-methanol	7.45E-05	3.29E-05	4.91E-05	1.54E-05	2.55E-05	4.92E-05	4.67E-05	0.000265049	4.86E-05
Imidazolelactic acid	8.66E-06	6.09E-06	5.00E-06						
Inosine	0.000290311	0.000223338	3.08E-05	0.000219195	0.000212876	0.000320306	6.33E-05	0.00016716	0.000103962
Isoglutamic acid	0.002435247	0.001680071	0.002127005	0.001970411	0.001779012	0.002195966	0.00261803	0.002265759	0.003254003
Isopropanolamine	1.80E-05	1.40E-05	1.48E-05		1.59E-05				
Leu	0.001604903	0.001439416	0.002081788	0.027345991	0.026963204	0.028419869	0.020747329	0.023936601	0.019061484
Lipoamide	1.13E-05	8.75E-06	1.08E-05						
Lys	0.014283865	0.016697736	0.022208315	0.019002321	0.017064576	0.018335481	0.011700235	0.017805532	0.014474964
Mannosamine	0.000129034	0.000133791	0.000250821	8.05E-05	0.000120235	0.000107838	0.000136519	0.000128078	9.78E-05
Met	0.002946097	0.001844145	0.003206118	0.000982061	0.000931129	0.000872356	0.001647379	0.000615626	0.000697035
Methionine sulfoxide	3.85E-05	2.16E-05	6.22E-05						
Methoxamine				1.45E-05			6.36E-06		
N-(1-Deoxy-1-fructosyl)valine	1.05E-05		1.10E-05	3.70E-05		1.22E-05	7.38E-06	6.57E-06	
N’-Formylkynurenine		3.76E-06	5.42E-06						
N1-Acetylspermidine		7.15E-06						1.01E-05	
N1-Methylguanosine	1.29E-05	1.48E-05		1.66E-05	1.37E-05				
N2,N2-Dimethylguanosine				1.18E-05	9.98E-06			7.17E-06	1.10E-05
N5-Ethylglutamine	0.000520021	0.000647061	0.000477719	0.000534194	0.00048684	0.000503246	0.000704215	0.000487096	0.000799966
N6,N6,N6-Trimethyllysine	0.001182054	0.001242361	0.000986862	0.0008514	0.00076036	0.000950265	0.000923748	0.000831645	0.000922533
N6-Acetyllysine	5.08E-05	5.54E-05	6.15E-05	5.50E-05	4.68E-05	5.96E-05	4.41E-05	6.22E-05	4.89E-05
N6-Methyladenine	3.29E-05	4.53E-05	0.000102281						
N6-Methyladenosine				1.35E-05	1.20E-05			7.51E-06	5.56E-06
N6-Methyllysine	0.000279421	0.000297838	0.000273411	0.000188754	0.000191117	0.000270342	0.000246714	0.000252409	0.000213596
N-Acetylglucosylamine	0.00013164	8.01E-05	9.48E-05	8.18E-05	0.000107723	0.000123059	0.00016278	0.000157815	0.00015372
N-Acetylhistidine	7.22E-06								
N-Acetylornithine	7.00E-05	8.33E-05	6.30E-05	6.45E-05	6.47E-05	6.87E-05	0.000126627	9.44E-05	9.68E-05
N-Acetylputrescine		7.48E-06	8.56E-06						
N-Acetylserine	6.20E-05	9.81E-05	8.37E-05		0.000101804		6.19E-05	9.74E-05	8.26E-05
N-Amidinoglutamic acid	2.40E-05	1.73E-05	1.15E-05		2.34E-05	1.39E-05	2.08E-05	2.60E-05	2.55E-05
N-Ethylglycine		0.000234439	0.000377904						
Nicotinamide	0.000506891	0.001166948	0.000860542	0.001011431	0.000787512	0.000646495	0.001254091	0.001002853	0.001423374
Nicotinamide riboside				4.20E-05	3.39E-05	3.36E-05	1.60E-05	6.87E-05	4.83E-05
Nicotinic acid	0.001293101	0.001127175	0.00115236	0.001100367	0.001258954	0.001329293	0.001449427	0.001126516	0.001252961
N-Methylalanine		0.00013571							
N-Methylanthranilic acid	1.98E-05								
N-Methylaspartic acid	4.52E-05	2.01E-05	2.19E-05						
N-Methylglutamic acid	2.90E-05	3.06E-05	3.63E-05	2.89E-05	2.61E-05		3.81E-05	3.69E-05	5.97E-05
N-Methylproline	7.70E-05	0.000111683	6.79E-05		6.71E-05	9.89E-05	8.94E-05	8.45E-05	
Nω-Methylarginine	0.001223088	0.001188224	0.000876063	0.00078006	0.0008506	0.000882964	0.000864624	0.000722989	0.000793349
Ophthalmic acid	3.48E-05	4.75E-05	2.49E-05	2.57E-05	2.91E-05	3.50E-05	6.38E-05	4.41E-05	5.47E-05
Ornithine	0.003530792	0.003715203	0.003743584	0.003878513	0.003509217	0.005890104	0.005616901	0.003396323	0.004095025
Oxalic acid	4.05E-06	7.96E-06	3.38E-06						
Phe	0.01424655	0.014144366	0.023222203	0.018090195	0.01530191	0.013434642	0.010500976	0.017006122	0.019243843
Phosphorylcholine	0.002937014	0.004901213	0.005980357	0.006328413	0.005323891	0.004533043	0.007332989	0.008570857	0.012859521
Pipecolic acid	0.001235547	0.001531796	0.000666149	0.000901733	0.000927464	0.000990201	0.000959738	0.001501943	0.002226412
Piperidine	5.86E-06		5.53E-06						
Pro	0.00904394	0.016962874	0.014433373	0.013500666	0.013316552	0.012982786	0.010735796	0.013657795	0.009896887
Putrescine	0.000145023	0.000315718	0.000337835	0.000210988	0.000286623	0.000246297	0.000259569	0.000187186	0.000275256
Pyrazole			1.65E-06						
Pyridoxal				7.40E-06		5.15E-06		8.79E-06	
Pyridoxine	7.75E-05	9.13E-05	0.000132434					4.55E-05	
Pyroglutamine				9.43E-05	8.22E-05	7.87E-05	9.72E-05	0.000159537	0.000185667
Saccharopine	6.44E-05	0.000110461	8.79E-05	0.000166342	0.000105322	7.50E-05	4.68E-05	8.81E-05	8.15E-05
S-Adenosylhomocysteine				1.20E-05	1.18E-05				
Sarcosine	0.00012424								
S-Carboxymethylcysteine	1.97E-05	2.18E-05	3.63E-05	2.24E-05	1.82E-05	1.54E-05	2.37E-05	2.97E-05	2.81E-05
SDMA	0.000304757	0.000320926	0.000251851	0.000182175	0.000231181	0.000304617	0.000216202	0.000182685	0.000148606
Ser	0.00864372	0.007065935	0.007876715	0.006755496	0.007188045	0.009598748	0.008581868	0.008598032	0.006627695
Ser-Glu				1.96E-05	8.85E-06	8.56E-06			1.18E-05
S-Methylglutathione	1.91E-05	7.89E-06				1.28E-05	2.43E-05		1.19E-05
S-Methylmethionine	1.06E-05	7.95E-05	0.000238071	0.000410246	0.000157309	0.000119872	7.88E-05	0.000395646	0.000385234
Spermidine	0.000346309	0.000449146	0.000327933	0.00042851	0.000540132	0.000584698	0.000540332	0.000515907	0.000575584
Spermine	0.000270275	0.000263984	0.000269025	0.000361585	0.000403656	0.000535269	0.000508573	0.000472023	0.000536268
Stachydrine	0.000866115	0.000766301	0.000919984	0.00075738	0.000792947	0.001083531	0.001101917	0.001085259	0.001527057
Succinyladenosine				0.001511661	0.00117457	0.001088724	0.000796161	0.000994993	0.00116103
Theobromine				0.001092494	0.001018609	0.001078272	0.001358033	0.001341953	0.001316082
Thiaproline	8.26E-06	3.63E-05	0.000183626	5.82E-05	1.47E-05	6.69E-05	6.83E-05	2.10E-05	1.92E-05
Thr	0.001848653	0.001964257	0.006567806	0.001632977	0.000846513	0.003291175	0.002076288	0.00128797	0.000919289
Thr-Asp	7.70E-06								
threo-3-Hydroxyaspartic acid	1.39E-05	1.09E-05		9.79E-06	1.89E-05		1.04E-05	1.53E-05	1.91E-05
threo-β-Methylaspartic acid	2.18E-05		2.81E-05						
Thymidine	5.37E-05	4.82E-05	5.69E-05	3.45E-05	3.73E-05	3.53E-05	2.82E-05	3.68E-05	4.51E-05
trans-Glutaconic acid	8.22E-05	0.00023899	0.000136375	6.45E-05	5.72E-05		6.97E-05	6.95E-05	0.000113437
Trigonelline	0.033183912	0.034027619	0.031499029	0.032845773	0.035873155	0.037988733	0.04020284	0.038948042	0.037523
Trimethylamine	0.000130072	0.000127777	0.000130502	4.48E-05	4.79E-05	7.49E-05	3.52E-05	5.63E-05	0.000137972
Trimethylamine N-oxide		1.37E-05		1.76E-05		3.75E-05			3.18E-05
Trp	0.003451179	0.004689513	0.006942367	0.004323213	0.004501075	0.004634798	0.00272236	0.004360762	0.004170027
Tryptamine	1.09E-05	9.61E-06	1.65E-05				8.71E-06		1.67E-05
Tyr	0.007484827	0.008434059	0.013748727	0.010420344	0.009240051	0.008232685	0.005332358	0.007066998	0.006791297
Tyramine	0.000104976	0.000142516	0.000187884	7.19E-05	7.17E-05	9.77E-05	7.23E-05	9.21E-05	0.000133868
Tyrosine methyl ester			4.60E-06						
Uracil	0.000864294	0.001135296	0.00124423	0.00029	0.000224357	0.000193391	0.000246163	0.000446205	0.000472503
Uridine	0.001457642	0.00104195	0.000399565	0.000418497	0.000457392	0.000441226	0.000388812	0.001144927	0.001033413
Urocanic acid	5.82E-05	2.39E-05	0.000197253	2.93E-05	2.59E-05	3.05E-05	1.50E-05	2.32E-05	1.84E-05
Val	0.001229058	0.001308847	0.001628617	0.043806064	0.037182684	0.034191883	0.026889234	0.039429346	0.035840762
Xanthine	0.000189194	0.000140073	0.002128823			6.84E-05			
XC0016	0.001054588	0.001646002	0.001351011						
XC0029	4.33E-05	5.55E-05	5.56E-05						
XC0040	0.000192078	8.99E-05	4.06E-05						
XC0065	1.15E-05	1.47E-05	1.77E-05						
XC0071	0.00011087	0.000170893	0.000189219						
XC0089		4.60E-05	1.37E-05						
XC0126	5.89E-05	9.57E-05	8.97E-05						
XC0144		5.72E-06							
XC0154	0.003107171	0.002069913	0.002101988						
β-Ala	0.000858007	0.00088303	0.00079163	0.000927892	0.000878068	0.000898007	0.001308759	0.000777037	0.001255689
β-Cyanoalanine	5.10E-05	0.000122623	0.000117981	8.73E-05	4.54E-05		2.63E-05	5.07E-05	0.000212436
γ-Butyrobetaine	0.001657688	0.001451605	0.001626621	0.00145243	0.001159677	0.001673199	0.001662727	0.001616886	0.001852629
γ-Glu-Ala	0.000581002	0.002545154	0.001829518	0.005901843	0.003112575	0.001039005	0.000637243	0.002021683	0.004122095
γ-Glu-Arg_divalent	4.68E-05	0.000138221	0.000133705	0.000374118	0.000187747	6.58E-05	4.10E-05	0.00014412	0.000200233
γ-Glu-Asn	7.26E-05	0.000114085	0.00011315	0.000160454	0.000117328	6.18E-05	0.000103983	0.000176656	0.000214756
γ-Glu-Asp	6.13E-05	3.28E-05	7.90E-05	7.06E-05	4.44E-05	4.71E-05	7.49E-05	6.77E-05	9.78E-05
γ-Glu-Citrulline	4.63E-06	1.24E-05	1.68E-05	1.57E-05	1.21E-05			8.79E-06	1.17E-05
γ-Glu-Gln	0.000953129	0.004586018	0.00492241	0.005838531	0.005505571	0.001389686	0.001630273	0.008070734	0.012018327
γ-Glu-Glu	0.000333521	0.000800034	0.000829715	0.003614895	0.001092861	0.000323493	0.000292841	0.00143405	0.002101073
γ-Glu-Gly	0.000212633	0.00037709	0.000535241	0.000907911	0.000399001	0.000123215	0.000106762	0.000434104	0.000555819
γ-Glu-His	2.30E-05	6.17E-05	0.000108116	8.92E-05	6.02E-05	3.94E-05	3.69E-05	7.11E-05	7.61E-05
γ-Glu-Lys_divalent	0.000139078	0.000480665	0.000782083	0.00144681	0.000625043	0.000177391	0.000101735	0.00059011	0.000696949
γ-Glu-Met	2.46E-05	5.35E-05	7.86E-05	3.01E-05	2.49E-05	7.47E-06	1.34E-05	2.04E-05	2.12E-05
γ-Glu-Phe	4.70E-05	0.00023409	0.000422726	0.000680086	0.000300399	6.76E-05	3.59E-05	0.000297779	0.00052153
γ-Glu-Ser	2.98E-05	5.76E-05	6.80E-05	0.00018445	7.87E-05	3.46E-05	1.98E-05	7.85E-05	8.78E-05
γ-Glutamyl-S-Allylcysteine	2.61E-05	2.92E-05	1.83E-05	2.30E-05	2.45E-05	1.72E-05	1.99E-05	1.55E-05	2.31E-05
γ-Glu-Thr	2.13E-05	6.37E-05	9.65E-05	8.53E-05	4.63E-05	2.13E-05	1.48E-05	4.75E-05	7.50E-05
γ-Glu-Trp	4.44E-05	0.00019872	0.000306398	0.000248119	0.000206705	6.96E-05	3.27E-05	0.000205359	0.000281229
γ-Glu-Tyr	3.85E-05	0.000182545	0.000305356	0.000518003	0.000270593	6.33E-05	2.73E-05	0.000189124	0.000255555
γ-Glu-Val	0.000156458	0.000533821	0.000784829	0.001698764	0.000698705	0.000152966	9.57E-05	0.000617306	0.000881047
γ-Glu-Val-Gly	9.44E-06	2.08E-05	1.87E-05	2.89E-05	1.90E-05	8.36E-06		1.40E-05	3.35E-05
2-Aminoisobutyric acid;2-Aminobutyric acid	0.000668079	0.001290188	0.001346333	0.000533413	0.000549485	0.000352664	0.000569045	0.000841851	0.00072056
3-(3,4-Dihydroxyphenyl)-2-methylalanine;3-Methoxytyrosine	0.000114842	0.000161134	0.000166757	0.000228227	0.00018484	0.000186082	0.000155811	0.000164318	0.000195807
3-Methylhistidine;1-Methylhistidine	0.000165388	0.000224573	0.000237614	0.000206238	0.000176203	0.000221493	0.000281723	0.000215157	0.000345553
4-Methylaminobutyric acid;5-Aminovaleric acid	0.000908857	0.001252039	0.001143868	0.001077263	0.000983032	0.001088768	0.001373115	0.001443223	0.002090395
Ala-Ala;XC0145	4.44E-05	8.50E-05	0.000104544	5.77E-05	4.28E-05	4.05E-05	5.67E-05	6.25E-05	5.68E-05
N-Acetylglucosamine;N-Acetylgalactosamine;N-Acetylmannosamine	0.000367547	0.000358753	0.00036823	0.000247584	0.00022126	0.000296327	0.000262512	0.000343149	0.000264321
Octopamine;Dopamine		1.06E-05	8.48E-06						
γ-Glu-Leu;γ-Glu-Ile	0.000193077	0.000835069	0.001289764	0.001817494	0.00089612	0.000223031	0.000107498	0.000828372	0.001041513
γ-Glu-Ornitine;H-Asp(Lys-OH)-OH	2.29E-05	4.39E-05	5.22E-05	9.85E-05	5.86E-05	2.75E-05	2.23E-05	4.34E-05	8.42E-05
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	PubChem CID	m/z	MT/RT
1,3-Diaminopropane	428	75.090512	3.630557533
1-Deoxynojirimycin	96023367	164.0918	6.97208805
1-Methyl-4-imidazoleacetic acid	75810	141.0656033	6.727568
1-Methyladenosine	27476	282.1197533	8.165685333
2,4-Diaminobutyric acid	134490	119.0817233	5.643807133
2'-Deoxycytidine	13711	228.1000067	7.1802073
2-Methylserine	439656	120.0647067	8.457629667
2'-O-Methylcytidine	150971	258.108855	7.609726075
3-Amino-2-piperidone	5200225	115.0863513	6.157980567
3-Aminopropane-1,2-diol	440902	92.07038133	6.047006
3-Aminopropionitrile	1647	71.05991667	5.447731133
3-Hydroxy-2-methyl-4-pyrone	8369	127.0388233	18.126456
3-Hydroxyanthranilic acid	86	154.04889	9.045217667
3-Hydroxyproline	150779	132.065248	8.3057584
3-Methylguanine	76292	166.07205	6.8976298
3-Nitrotyrosine	65124	227.06694	9.883838
4-(β-Acetylaminoethyl)imidazole	69602	154.09674	6.9694963
4-Amino-3-hydroxybutyric acid	2149	120.0652633	6.601791067
4-Guanidinobutyric acid	500	146.0921733	6.746023333
4-Methylpyrazole	3406	83.06032833	5.193291383
4-Oxopyrrolidine-2-carboxylic acid	107541	130.0497167	8.923279667
5-Amino-3,4-dihydro-2H-pyrrole-2-carboxylic acid	13894665	129.0657	6.81227515
5-Hydroxylysine	3032849	163.10798	5.810277967
5-Methyl-2'-deoxycytidine	440055	242.1138375	7.5777414
5-Methylcytidine	92918	258.108782	7.67733326
5-Methylcytosine	65040	126.066492	6.335495
Adenine	190	136.06165	6.169076233
Adenosine	60961	268.10428	7.625933
ADMA	123831	203.1502267	6.217157533
Ala	602	91.05797533	7.330258167
Albendazole	2082	266.09824	8.191783
allo-Threonine	99289	120.065255	8.771767333
Aminoacetone	215	74.06009533	5.595699667
Arg	6322	175.11877	5.7991754
Argininosuccinic acid	16950	291.1296967	7.685146833
Asn	236	133.0605767	8.590696333
Asp	424	134.0447733	9.470091
Betaine	247	118.0862387	9.181916667
Betaine aldehyde_+H2O	249	120.1018617	6.0618022
Betonicine	164642	160.09641	10.54493233
Cadaverine	273	103.1229433	4.071084333
Caffeine	2519	195.0861983	15.90873833
Carboxymethyllysine	123800	205.1182133	7.522495067
Carnitine	85	162.1124167	6.919814733
Choline	305	105.1101333	5.547618533
cis-4-Hydroxyproline	440014	132.0654933	8.978697
Citrulline	9750	176.10285	9.004559667
Creatinine	588	114.06602	5.99522
Cystathionine	834	223.075685	8.0879165
Cysteine glutathione disulfide	10455148	427.0949633	9.495931333
Cystine	595	241.03136	8.982391333
Cytidine	6175	244.09239	7.8649835
Cytosine	597	112.0502567	5.913838867
Dimethylaminoethanol	7902	90.09132467	5.632682467
Ectoine	126041	143.0812	7.651878767
Ergothioneine	3037043	230.0958633	14.091342
Ethanolamine	700	62.060062	5.1776331
Ethylacetimidate	65066	88.07557633	5.765884367
GABA	119	105.0737487	6.1912672
Gibberellic acid	439551	347.15098	18.13387333
Gln	738	147.0763067	8.782852333
Glu	611	149.06342	8.919585667
Gluconolactone	7027	179.0546467	18.737625
Glucosamine	439213	180.0866567	7.522495067
Glucosaminic acid	73563	196.0812	9.76929
Glu-Glu	439500	277.1033433	8.878947
Glutathione (GSSG)_divalent	65359	307.0828467	9.920761667
Gly	750	77.04229467	6.7903958
Gly-Asp	97363	191.0663767	8.040007667
Glycerol	753	93.054605	18.126456
Glycerophosphocholine	439285	258.11	17.728716
Gly-Gly	11163	133.05788	6.866833
Gly-Leu	0	189.12296	7.940203
Guanidinosuccinic acid	439918	176.066035	8.241243
Guanidoacetic acid	763	118.0609633	6.712737867
Guanine	764	152.0566267	6.779302933
Guanosine	6802	284.09896	10.34181067
Gulonolactone	439373	179.0548667	18.395939
H-Asp(Gly-OH)-OH	99717	191.06649	9.160595833
Hercynine	440727	198.12355	6.864346233
Hexylamine	8102	102.12716	6.15008
His	773	156.0765433	5.954535033
Histamine	774	112.0868433	3.9119018
Homoarginine	9085	189.1345933	5.9434383
Homocitrulline	65072	190.1186533	9.107998667
Homoserine	12647	120.0653733	8.224820833
Hydroxyproline	5810	132.0653733	9.809971667
Hypotaurine	107812	110.0268	14.60766383
Hypoxanthine	790	137.0457033	9.2668925
Ile	791	132.1018167	8.283949
Imidazole-4-methanol	1745	99.055015	5.688197667
Imidazolelactic acid	793	157.0610567	7.193436367
Inosine	6021	269.08839	16.04508733
Isoglutamic acid	73064	148.06013	7.430080067
Isopropanolamine	4	76.07557333	5.703005967
Leu	857	133.1049567	8.376331667
Lipoamide	863	206.0660333	18.25168233
Lys	866	147.113	5.595699667
Mannosamine	440049	180.0874167	7.3228592
Met	876	150.0581867	8.7495975
Methionine sulfoxide	158980	166.0531133	9.617815333
Methoxamine	6082	212.12533	7.17293045
N-(1-Deoxy-1-fructosyl)valine	131752247	280.13917	11.38972225
N’-Formylkynurenine	910	237.0849	9.690035
N1-Acetylspermidine	496	188.17516	5.1492066
N1-Methylguanosine	96373	298.11465	9.8393975
N2,N2-Dimethylguanosine	135501639	312.1289525	9.080847
N5-Ethylglutamine	439378	175.1076133	9.252099
N6,N6,N6-Trimethyllysine	440120	189.1596667	5.8435745
N6-Acetyllysine	92832	189.1229733	9.303807333
N6-Methyladenine	67955	150.0765	6.6313611
N6-Methyladenosine	1869	282.118475	7.878126575
N6-Methyllysine	164795	161.12821	5.776981233
N-Acetylglucosylamine	439454	221.1130733	8.054813
N-Acetylhistidine	75619	198.08601	7.9664307
N-Acetylornithine	439232	175.1075167	7.773855467
N-Acetylputrescine	122356	131.11823	6.87262075
N-Acetylserine	65249	148.06028	18.94368033
N-Amidinoglutamic acid	135313	190.0818433	8.213732667
N-Ethylglycine	316542	104.070395	8.187666
Nicotinamide	936	123.05515	6.054417333
Nicotinamide riboside	439924	255.0977533	7.3604573
Nicotinic acid	938	124.0391267	8.184159
N-Methylalanine	5288725	104.07073	8.415803
N-Methylanthranilic acid	67069	152.07043	9.506893
N-Methylaspartic acid	22880	148.0604667	10.83294467
N-Methylglutamic acid	439377	162.07604	10.29374867
N-Methylproline	557	130.0862667	10.12760367
Nω-Methylarginine	132862	189.1344267	6.058107333
Ophthalmic acid	7018721	290.1349867	10.76648633
Ornithine	389	133.0969167	5.536506667
Oxalic acid	971	91.004524	4.559658833
Phe	994	166.08618	9.015644
Phosphorylcholine	1014	184.0733133	16.70472833
Pipecolic acid	439227	130.0862133	8.350471
Piperidine	8082	86.09508	5.541504
Pro	614	116.0705053	8.797648333
Putrescine	1045	89.10730667	3.852691133
Pyrazole	1048	69.04408	5.909283
Pyridoxal	1050	168.0657733	6.8132732
Pyridoxine	1054	170.0809867	7.023362333
Pyroglutamine	134508	129.0657333	6.217544317
Saccharopine	160556	277.1395967	8.760682333
S-Adenosylhomocysteine	439155	385.129315	6.8098619
Sarcosine	1088	90.05486	7.76701
S-Carboxymethylcysteine	193653	180.0325133	10.65202267
SDMA	169148	203.1502967	6.335515467
Ser	617	106.0497913	8.173071667
Ser-Glu		235.09288	8.0038195
S-Methylglutathione	115260	322.10781	10.8837435
S-Methylmethionine	145692	164.0738267	5.9656311
Spermidine	1102	146.16497	3.708307633
Spermine	1103	203.2229067	3.660177833
Stachydrine	115244	144.10176	9.333384333
Succinyladenosine	165243	384.1149233	10.9377615
Theobromine	5429	181.0707467	15.9180155
Thiaproline	9934	134.02711	11.394089
Thr	6288	120.0653467	8.590696333
Thr-Asp	3280446	235.09167	8.708855
threo-3-Hydroxyaspartic acid	443239	150.03888	12.12088075
threo-β-Methylaspartic acid	440064	148.059835	10.106221
Thymidine	5789	243.1009	18.112018
trans-Glutaconic acid	5280498	131.0337633	18.79285133
Trigonelline	5570	138.0550267	8.535261333
Trimethylamine	1146	60.080906	4.792794533
Trimethylamine N-oxide	1145	76.07632	5.393359
Trp	1148	205.0970833	8.956533
Tryptamine	1150	161.1075167	6.749714567
Tyr	1153	182.0812067	9.2410155
Tyramine	5610	138.09098	6.727528133
Tyrosine methyl ester	70652	196.09828	7.4124
Uracil	1174	113.0343633	18.08596867
Uridine	6029	245.07651	18.13379167
Urocanic acid	736715	139.0498367	6.746023333
Val	1182	119.0893167	8.128716
Xanthine	1188	153.04039	16.05998167
XC0016		129.0656367	7.1268785
XC0029		144.1016533	9.898569333
XC0040		174.0871767	9.821031
XC0065		221.0918567	10.65932067
XC0071		234.181	5.062941333
XC0089		255.09773	7.74402095
XC0126		310.1134767	12.21346567
XC0144	4091	130.10765	4.638424
XC0154	3182	255.1080067	18.13387833
β-Ala	239	90.05478833	5.980428733
β-Cyanoalanine	439742	115.0500587	11.58979067
γ-Butyrobetaine	134	146.1172367	6.5906972
γ-Glu-Ala	440103	219.0976167	10.02785733
γ-Glu-Arg_divalent	20719180	152.58435	7.089919767
γ-Glu-Asn	131801686	262.10336	10.382444
γ-Glu-Asp	161197	263.08721	10.64094533
γ-Glu-Citrulline		305.14416	10.74795967
γ-Glu-Gln	150914	276.1191467	10.59661
γ-Glu-Glu	92865	277.10334	10.681544
γ-Glu-Gly	165527	205.08199	9.821031
γ-Glu-His	7017195	285.1189933	7.09732
γ-Glu-Lys_divalent	65254	138.58118	6.982683167
γ-Glu-Met	7009567	279.1001067	10.55599567
γ-Glu-Phe	111299	295.12878	10.607702
γ-Glu-Ser	22844748	235.0925167	10.264224
γ-Glutamyl-S-Allylcysteine	11193907	291.1002233	10.47848017
γ-Glu-Thr	53861142	249.10848	10.36764933
γ-Glu-Trp	3038501	334.1400767	10.69629633
γ-Glu-Tyr	94340	311.1237467	10.78490167
γ-Glu-Val	7015683	247.12918	10.34181067
γ-Glu-Val-Gly		304.1511433	10.880882
2-Aminoisobutyric acid;2-Aminobutyric acid	6119	104.0704003	7.8404001
3-(3,4-Dihydroxyphenyl)-2-methylalanine;3-Methoxytyrosine	1670	212.0914433	9.591992667
3-Methylhistidine;1-Methylhistidine	92105	170.0922767	6.113586767
4-Methylaminobutyric acid;5-Aminovaleric acid	138	118.0861798	6.254711833
Ala-Ala;XC0145		161.0918733	7.504012633
N-Acetylglucosamine;N-Acetylgalactosamine;N-Acetylmannosamine	84265	222.09684	18.15942633
Octopamine;Dopamine	4581	154.087545	7.0115003
γ-Glu-Leu;γ-Glu-Ile		261.14423	10.508002
γ-Glu-Ornitine;H-Asp(Lys-OH)-OH		262.1395467	6.611563183
METABOLITES_END
#END