#METABOLOMICS WORKBENCH KDSpencer77_20230821_115049 DATATRACK_ID:4237 STUDY_ID:ST002837 ANALYSIS_ID:AN004637 PROJECT_ID:PR001776
VERSION             	1
CREATED_ON             	August 22, 2023, 12:07 pm
#PROJECT
PR:PROJECT_TITLE                 	Bacterial tryptophan metabolites increased by prebiotic galactooligosaccharide
PR:PROJECT_TITLE                 	reduce microglial reactivity and are associated with lower anxiety-like behavior
PR:PROJECT_SUMMARY               	Prebiotic galactooligosaccharides (GOS) reduce anxiety-like behaviors in mice
PR:PROJECT_SUMMARY               	and humans. However, the biological pathways behind these behavioral changes are
PR:PROJECT_SUMMARY               	not well understood. To begin to study these pathways, C57BL/6 mice were fed a
PR:PROJECT_SUMMARY               	standard diet with or without GOS supplementation for 3 weeks prior to testing
PR:PROJECT_SUMMARY               	on the open field. After behavioral testing, colonic contents and serum were
PR:PROJECT_SUMMARY               	collected for bacteriome (16S rRNA gene sequencing, colonic contents only) and
PR:PROJECT_SUMMARY               	metabolome (UPLC-MS, colonic contents and serum data) analyses. As expected, GOS
PR:PROJECT_SUMMARY               	significantly reduced anxiety-like behavior (i.e., increased time in the center
PR:PROJECT_SUMMARY               	(p < 0.05)). Time in the center was significantly correlated with serum
PR:PROJECT_SUMMARY               	methyl-indole-3-acetate (mI3A). This metabolite, which is a methylated form of
PR:PROJECT_SUMMARY               	indole-3-acetate, is derived from bacterial metabolism of tryptophan. Sequencing
PR:PROJECT_SUMMARY               	analyses showed that GOS significantly increased Akkermansia, which is known to
PR:PROJECT_SUMMARY               	metabolize both GOS and tryptophan. To test the hypothesis that mI3A can reduce
PR:PROJECT_SUMMARY               	anxiety-like behavior and affect microglial activity, we first tested mI3A
PR:PROJECT_SUMMARY               	effects on LPS-stimulated BV2 microglia. Cells treated with mI3A produced
PR:PROJECT_SUMMARY               	significantly less CCL2 and TNF-α than vehicle-treated cells (p<.05). We then
PR:PROJECT_SUMMARY               	treated mice with an intraperitoneal injection of mI3A or vehicle control, and
PR:PROJECT_SUMMARY               	found that mice given mI3A had lower CCL2 in the prefrontal cortex and
PR:PROJECT_SUMMARY               	hippocampus, as well as a reduction in a composite behavioral score in the open
PR:PROJECT_SUMMARY               	field. Together, these data support a novel pathway through which GOS reduces
PR:PROJECT_SUMMARY               	anxiety-like behaviors in mice, and suggests that the bacterial metabolite mI3A,
PR:PROJECT_SUMMARY               	which is elevated by GOS, reduces microglial CCL2, which in turn reduces
PR:PROJECT_SUMMARY               	anxiety-like behavior.
PR:INSTITUTE                     	National Center for Advancing Translational Sciences
PR:LAST_NAME                     	Spencer
PR:FIRST_NAME                    	Kyle
PR:ADDRESS                       	9800 Medical Center Dr, Rockville, MD 20850
PR:EMAIL                         	kyle.spencer@nih.gov
PR:PHONE                         	9897084858
#STUDY
ST:STUDY_TITLE                   	Bacterial tryptophan metabolites increased by prebiotic galactooligosaccharide
ST:STUDY_TITLE                   	reduce microglial reactivity and are associated with lower anxiety-like behavior
ST:STUDY_TITLE                   	(Blood)
ST:STUDY_SUMMARY                 	Prebiotic galactooligosaccharides (GOS) reduce anxiety-like behaviors in mice
ST:STUDY_SUMMARY                 	and humans. However, the biological pathways behind these behavioral changes are
ST:STUDY_SUMMARY                 	not well understood. To begin to study these pathways, C57BL/6 mice were fed a
ST:STUDY_SUMMARY                 	standard diet with or without GOS supplementation for 3 weeks prior to testing
ST:STUDY_SUMMARY                 	on the open field. After behavioral testing, colonic contents and serum were
ST:STUDY_SUMMARY                 	collected for bacteriome (16S rRNA gene sequencing, colonic contents only) and
ST:STUDY_SUMMARY                 	metabolome (UPLC-MS, colonic contents and serum data) analyses. As expected, GOS
ST:STUDY_SUMMARY                 	significantly reduced anxiety-like behavior (i.e., increased time in the center
ST:STUDY_SUMMARY                 	(p < 0.05)). Time in the center was significantly correlated with serum
ST:STUDY_SUMMARY                 	methyl-indole-3-acetate (mI3A). This metabolite, which is a methylated form of
ST:STUDY_SUMMARY                 	indole-3-acetate, is derived from bacterial metabolism of tryptophan. Sequencing
ST:STUDY_SUMMARY                 	analyses showed that GOS significantly increased Akkermansia, which is known to
ST:STUDY_SUMMARY                 	metabolize both GOS and tryptophan. To test the hypothesis that mI3A can reduce
ST:STUDY_SUMMARY                 	anxiety-like behavior and affect microglial activity, we first tested mI3A
ST:STUDY_SUMMARY                 	effects on LPS-stimulated BV2 microglia. Cells treated with mI3A produced
ST:STUDY_SUMMARY                 	significantly less CCL2 and TNF-α than vehicle-treated cells (p<.05). We then
ST:STUDY_SUMMARY                 	treated mice with an intraperitoneal injection of mI3A or vehicle control, and
ST:STUDY_SUMMARY                 	found that mice given mI3A had lower CCL2 in the prefrontal cortex and
ST:STUDY_SUMMARY                 	hippocampus, as well as a reduction in a composite behavioral score in the open
ST:STUDY_SUMMARY                 	field. Together, these data support a novel pathway through which GOS reduces
ST:STUDY_SUMMARY                 	anxiety-like behaviors in mice, and suggests that the bacterial metabolite mI3A,
ST:STUDY_SUMMARY                 	which is elevated by GOS, reduces microglial CCL2, which in turn reduces
ST:STUDY_SUMMARY                 	anxiety-like behavior.
ST:INSTITUTE                     	National Center for Advancing Translational Sciences
ST:LAST_NAME                     	Spencer
ST:FIRST_NAME                    	Kyle
ST:ADDRESS                       	9800 Medical Center Dr, Rockville, MD 20850
ST:EMAIL                         	kyle.spencer@nih.gov
ST:PHONE                         	9897084858
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#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           	-	NACH-00271	GROUP_ID:GOS	
SUBJECT_SAMPLE_FACTORS           	-	NACH-00272	GROUP_ID:GOS	
SUBJECT_SAMPLE_FACTORS           	-	NACH-00273	GROUP_ID:GOS	
SUBJECT_SAMPLE_FACTORS           	-	NACH-00274	GROUP_ID:GOS	
SUBJECT_SAMPLE_FACTORS           	-	NACH-00275	GROUP_ID:GOS	
SUBJECT_SAMPLE_FACTORS           	-	NACH-00276	GROUP_ID:CON	
SUBJECT_SAMPLE_FACTORS           	-	NACH-00277	GROUP_ID:CON	
SUBJECT_SAMPLE_FACTORS           	-	NACH-00278	GROUP_ID:CON	
SUBJECT_SAMPLE_FACTORS           	-	NACH-00279	GROUP_ID:CON	
SUBJECT_SAMPLE_FACTORS           	-	NACH-00280	GROUP_ID:CON	
SUBJECT_SAMPLE_FACTORS           	-	NACH-00281	GROUP_ID:CON	
#COLLECTION
CO:COLLECTION_SUMMARY            	After euthanasia the serum of the mice were collected and sent to Metabolon Inc
CO:COLLECTION_SUMMARY            	for UPLC-MS Analysis.
CO:SAMPLE_TYPE                   	Blood (serum)
#TREATMENT
TR:TREATMENT_SUMMARY             	The mice were fed either a control diet or a diet supplemented with 10%
TR:TREATMENT_SUMMARY             	galactooligosaccharide for 3 weeks. After the 3 weeks had elapsed the mice were
TR:TREATMENT_SUMMARY             	euthanized and the colonic contents were collected.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	The colonic contents were sent to Metabolon who then performed the sample
SP:SAMPLEPREP_SUMMARY            	preparation prior to UPLC-MS analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Low pH polar (LC/MS Pos early)
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Waters Acquity
CH:COLUMN_NAME                   	Waters Acquity BEH C18 (100 x 2mm, 1.7um)
CH:SOLVENT_A                     	-
CH:SOLVENT_B                     	-
CH:FLOW_GRADIENT                 	-
CH:FLOW_RATE                     	-
CH:COLUMN_TEMPERATURE            	-
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	Other
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Metabolon (LC/MS Pos early)
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Relative Abundance
MS_METABOLITE_DATA_START
Samples	NACH-00271	NACH-00272	NACH-00273	NACH-00274	NACH-00275	NACH-00276	NACH-00277	NACH-00278	NACH-00279	NACH-00280	NACH-00281
Factors	GROUP_ID:GOS	GROUP_ID:GOS	GROUP_ID:GOS	GROUP_ID:GOS	GROUP_ID:GOS	GROUP_ID:CON	GROUP_ID:CON	GROUP_ID:CON	GROUP_ID:CON	GROUP_ID:CON	GROUP_ID:CON
(N(1) + N(8))-acetylspermidine	1.7983	0.9061	0.3638	0.6105	1.1222	1.0729	1.5457	1.0054	0.6724	1	0.2859
(R)-3-hydroxybutyrylcarnitine	1.4861	1.0788	1.1573	0.7198	0.8987	1.1296	1.1054	1	0.912	0.9315	0.8877
(S)-3-hydroxybutyrylcarnitine	1.224	1	1.5112	0.8001	0.9451	0.988	1.0473	1.37	0.6862	0.7504	1.9016
1-methyl-4-imidazoleacetate	0.9641	0.9245	1.3855	1.2071	1	1.2107	1.253	0.9024	0.9449	0.9048	1.612
1-methyl-5-imidazoleacetate	0.5353	0.8766	1.1309	2.9463	0.8367	1	1.2651	0.8561	1.5061	0.7569	3.5316
1-methylhistamine	0.7993	1.0587	0.7264	0.7842	0.9542	1.2996	1.3728	0.8805	1.0686	1	1.1086
1-methylhistidine	0.4122	0.7994	0.7402	1.5964	1	0.8394	1.0903	0.9905	1.3639	1.0792	1.323
1-methylnicotinamide	0.2598	0.8209	0.8065	0.9084	0.4092	1.2053	1.292	1	1.1767	1.0282	2.1799
1-ribosyl-imidazoleacetate*	0.2534	1	1.1447	2.3815	0.6215	2.2962	2.4263	0.5889	1.5147	0.9323	0.97
2'-deoxycytidine	1.0007	0.6421	0.9694	1.2257	0.7671	0.9436	1.093	1.0525	1	0.7631	1.232
2'-O-methylcytidine	1.1189	0.8633	1.0183	0.8236	0.6594	1.4576	1.5212	1	0.6422	1.1803	0.9202
2-aminoheptanoate	0.8553	0.7379	0.5426	0.4917	0.4458	2.7792	1	1.9736	2.359	1.8999	2.8227
2-hydroxyglutarate	1.2431	1.0365	0.9821	1	1.1695	1.1094	1.0062	0.8242	0.8249	0.8531	0.9365
2-methylbutyrylcarnitine (C5)	2.2649	1.1936	0.9373	0.9531	1.4191	1.2453	1	0.737	0.9806	1.0397	0.9453
2-methylmalonylcarnitine (C4-DC)	0.621	0.8126	1.545	0.621	1.0062	0.9938	0.621	2.1109	0.621	0.6289	2.5524
2-oxoarginine*	0.6087	1.1178	1.1369	1	0.8565	1.1458	0.9654	0.8083	1.0149	0.9202	1.1741
3-amino-2-piperidone	2.2092	0.8889	0.9592	1	0.9086	0.9665	1.0082	1.4784	1.1228	0.7844	4.0437
3-aminoisobutyrate	3.003	0.635	1	0.5858	0.8686	1.3657	0.5168	2.0032	0.8437	1.3662	1.8237
3-hydroxyhexanoylcarnitine (1)	0.8765	0.8774	0.3989	1.6682	1.1604	0.3989	0.3989	0.4433	1.1226	0.3989	1.5925
3-hydroxyhexanoylcarnitine (2)	1	1.0989	1.0199	1.188	0.9107	0.9997	1.1155	0.8811	0.9518	0.9917	1.6403
3-methylcrotonylglycine	0.4999	0.6256	1.1241	1.412	0.9109	1.5782	1.113	0.7401	1	0.5792	1.2787
3-methylcytidine	0.8694	0.9932	0.662	1.2446	1.0127	0.4907	2.256	1.0068	0.748	1.0243	0.4907
3-methylhistidine	0.6674	0.9938	0.8727	0.6833	1.2066	0.9273	1.2348	1.0151	1	1.1314	1.2499
3-phosphoglycerate	0.5892	0.5644	2.7716	0.6375	0.3355	1.0338	0.3131	1.0602	1.3781	1	6.9425
3-ureidoisobutyrate	11.237	0.5038	0.6591	1.3409	0.5038	0.5038	0.5038	0.5038	0.5038	0.5038	0.5038
3-ureidopropionate	2.3325	0.8429	0.6074	0.9774	1.5042	1	1.1678	0.9917	1.0379	1.0019	0.7245
4-acetamidobutanoate	0.6957	1.401	0.9293	0.4593	1.6922	0.8998	1	0.9456	1.2295	1.0693	1.2645
4-guanidinobutanoate	0.8337	1.112	1.4162	0.8563	1.3779	1.1463	0.7423	0.5525	1.419	0.7252	1
4-hydroxybutyrate (GHB)	0.7196	1	1.1017	0.5514	0.9095	3.2501	1.9263	1.8101	0.8672	2.3942	0.7451
4-imidazoleacetate	0.9665	0.4841	1	1.0189	0.6306	1.0869	1.2835	0.7728	1.0931	0.7646	1.549
5,6-dihydrothymine	2.3208	0.591	1	1.6276	2.3126	0.5371	1.6817	0.9505	0.8296	0.6488	1.3023
5-(galactosylhydroxy)-L-lysine	0.5006	0.5784	1.1099	1.1252	0.5006	0.5006	1.0874	0.5748	1	0.8954	2.382
5-aminovalerate	2.6266	0.8988	0.7909	0.4854	2.2817	1.0031	0.9546	0.4854	1.6317	0.9969	2.8677
5-hydroxylysine	0.7003	0.8711	0.7382	0.8723	1.354	1.0356	1.186	1.141	1	1.2338	0.879
5-methyl-2'-deoxycytidine	0.9201	0.7124	0.9957	1.0338	0.687	1.0316	1.2037	1.0265	0.8782	1	1.2519
5-methylcytidine	0.8628	0.5901	1.1715	1.1268	0.6247	1.0865	1.3927	1.0402	0.902	0.7936	1
5-methylthioadenosine (MTA)	0.819	0.9653	1.5803	0.8827	0.9285	1.0657	0.9174	1	1.1569	1.0712	2.4514
5-methylthioribose**	0.6904	0.8813	1	0.943	1.4944	0.9798	0.9212	1.4106	1.0417	1.1422	1.3317
7-methylguanine	1	0.7816	1.2219	1.0248	0.6534	1.0865	1.2895	0.9516	0.8277	0.8686	1.5506
acetylcarnitine (C2)	1.0076	0.9604	1.0458	0.9508	0.9646	0.9903	1	1.0076	1.0478	0.9181	1.0961
adenine	0.6972	0.9866	1.118	0.695	0.8119	1.5727	2.4882	0.9444	1.0491	1.1293	1
adenosine	0.0483	1.1057	0.4436	1.9446	1.0325	1	1.411	0.9322	1.7702	0.7879	0.7709
adenosine 5'-monophosphate (AMP)	0.0041	1.1083	0.6541	0.8772	0.5671	1.2357	1.2353	0.4645	1.4719	1	1.1349
adipoylcarnitine (C6-DC)	1.8424	1	1.565	0.864	1.0392	1.0624	1.2075	0.9547	0.8042	0.7515	0.5457
alanine	1.1882	1.0248	0.9389	0.8233	1.1507	0.9942	1	0.989	0.9962	1.0343	1.3266
anserine	0.5618	0.9	1	0.7399	1.0669	1.1249	1.0598	0.9617	0.8145	1.064	1.067
anthranilate	1.036	0.7315	0.9659	0.5542	1.0618	1	0.6629	0.602	1.1773	1.2114	1.2339
argininate*	0.3952	1.2958	1.1458	0.8637	0.959	1.63	1.649	0.8853	1	1.2922	0.5801
arginine	0.4449	0.8727	0.9142	1.0844	1.0414	1.0001	0.8116	0.9906	1.1052	1	1.3277
argininosuccinate	0.8415	1.5	1.2918	1.5849	1.8889	0.905	1	0.3956	0.8715	0.7987	1.107
asparagine	1.7782	0.9571	0.9476	1	1.1974	1.0068	0.9388	0.9778	1.1903	0.9836	1.4272
aspartate	1.1244	0.8662	0.9142	1.1737	1	0.9928	0.8994	1.0104	1.08	0.9617	2.1332
beta-alanine	0.8838	0.8491	0.9445	1.045	1	1.0457	1.2646	0.8575	0.9066	1.1881	1.295
beta-hydroxyisovaleroylcarnitine	1.0555	0.9885	0.9276	1.079	1.0366	1.0641	1.2841	1	0.8341	0.8134	0.7681
betaine	1.8811	0.8441	0.9317	1.0124	0.7552	1.0304	1.076	0.8959	1	0.9711	1.013
butyrylcarnitine (C4)	1.1405	1.3617	1.0528	1.0635	1	0.8215	0.7824	0.6354	1.0395	0.831	0.8556
carboxyethyl-GABA	0.7768	1	0.7844	2.1074	0.7856	1.7309	1.4806	0.808	1.3732	0.7691	1.3494
carnitine	1.0472	0.8722	0.9218	1.1954	1.0044	0.9903	1	0.8487	1.2047	0.9273	1.3036
carnosine	0.5108	0.8447	0.8446	0.7715	1.0433	1	1.049	1.321	0.8409	1.0661	1.5965
choline	0.9022	0.8774	0.9718	1.2202	0.8495	1.0281	1	0.8618	1.0295	1.0219	1.3094
choline phosphate	0.6864	0.9139	1.7201	0.9699	1	0.9683	1.3054	1.1349	1.0876	0.9288	2.265
citrulline	1.009	0.9515	0.8992	0.9846	1.0012	1	0.8434	0.8923	1.1036	1.0098	1.2327
creatine	0.8792	1	1.3556	1.6031	0.9665	0.9567	1.0147	0.8589	1.1044	0.8728	2.3596
creatinine	0.9747	0.8638	1.2259	1.4756	0.881	1.2681	1.2753	0.906	1	0.886	1.6005
cystathionine	1	0.8546	1.7272	2.074	0.9187	1.0942	1.5068	0.7191	0.9484	0.825	1.7694
cysteine	0.5481	1.039	1.0059	0.9744	1.0475	0.9251	1.3255	0.9358	0.8025	1	1.5727
cysteine sulfinic acid	0.7246	1.1057	0.9517	1	0.8749	1.0263	1.2532	0.7426	1.4451	1.0785	0.7192
cysteine-glutathione disulfide	0.5719	1.0054	0.9566	0.5844	0.8105	1.0083	1.1769	0.6006	1	1.0335	1.1017
cysteinylglycine disulfide*	0.8261	0.8261	0.8261	1	1.2835	1.3588	1.71	0.9873	0.8636	1.2689	0.9739
cystine	0.4162	1	0.4364	0.6195	1.1313	0.6709	0.4341	1.2664	1.7683	1.1519	1.3266
cytidine	1.135	0.6407	1	1.1327	0.5798	1.2702	1.3657	0.6926	0.8981	0.7791	1.1303
cytidine 2' or 3'-monophosphate (2' or 3'-CMP)	0.393	0.8442	1.5895	0.6075	0.2818	1.0012	1.2831	1	1.4245	0.7655	5.1983
cytidine 5'-monophosphate (5'-CMP)	0.6902	0.8611	1.4137	1	0.9922	1.1393	0.9637	1.2033	1.2113	0.8877	2.7323
cytosine	1.6093	0.5021	1.1529	1.9606	0.3856	0.7521	0.9433	0.3856	1.0567	0.6959	1.4911
deoxycarnitine	1.3895	0.9421	1.082	1	0.8998	0.9774	1.1617	0.8324	0.9409	1.0071	1.0136
dihydroxyacetone phosphate (DHAP)	0.2963	1.3394	1.0846	1.265	0.5508	0.9723	0.9655	1	1.6357	0.3881	6.5478
dimethyl sulfone	1.4981	0.8495	1.608	0.4774	1	0.4774	0.4774	1.3169	0.4774	0.4774	0.8429
dimethylarginine (SDMA + ADMA)	0.803	0.8093	0.8527	0.7507	1	1.024	1.0262	1.0474	0.9585	1.1194	1.136
dimethylglycine	1.6908	1	0.9963	1.2516	0.8749	0.931	1.1424	0.8496	1.0168	0.8894	1.0588
ergothioneine	1.0749	0.853	1.9807	0.5056	0.6672	1.0095	0.8979	1	0.4713	1.0791	1.0099
ethyl alpha-glucopyranoside	0.4899	0.4899	0.4899	1.7465	0.4899	1.4427	0.5019	0.5573	0.4899	0.4899	3.4904
formiminoglutamate	3.3088	1	0.75	0.7958	1.5486	0.7952	1.2317	0.6052	1.19	0.4486	1.3053
fructosyllysine	0.6409	1.0948	0.8042	1.1827	1	0.8659	0.8275	0.6509	1.3044	1.1508	1.342
gamma-glutamyl-2-aminobutyrate	1.6491	0.8478	0.9489	0.5556	1.793	0.5556	0.5556	0.5556	1.1259	1	0.5556
gamma-glutamyl-alpha-lysine	0.7119	0.898	0.9386	1	1.5064	1.1824	0.9271	1.3645	0.8952	1.0444	1.0881
gamma-glutamyl-epsilon-lysine	0.4469	0.7847	1.0799	4.3617	1.0559	0.795	1	0.9817	1.2165	0.9316	3.2431
gamma-glutamylalanine	1.6555	0.5971	0.5471	1.8133	0.7708	1.5837	1.0471	0.5471	0.9529	0.5471	0.5471
gamma-glutamylcitrulline*	1.1134	1.0176	0.5315	1.2233	0.9181	1.1763	1	0.6174	0.9475	1.0099	0.195
gamma-glutamylglutamate	1.5331	0.8628	1.2208	0.9018	1.2395	1.1403	1	0.9145	0.9444	0.9463	1.0103
gamma-glutamylglutamine	1.5405	0.9645	0.6525	1.0141	1.149	1	0.8996	0.8961	1.0427	1.0318	0.535
gamma-glutamylglycine	0.9362	0.9785	1.0541	0.9568	1	0.9696	1.0499	1.0598	0.8683	1.0326	1.0596
gamma-glutamylhistidine	1.2506	1.1275	0.8227	1.347	1	0.7366	0.7257	0.7103	1.2862	0.9978	1.8263
gamma-glutamylisoleucine*	0.8044	1	0.9245	1.0832	1.592	1.0479	0.9284	1.0574	0.9455	0.8691	1.1606
gamma-glutamylleucine	1.0155	1.062	0.9247	0.8391	1.8149	0.9769	0.7969	1.1086	1	0.9621	1.2243
gamma-glutamylmethionine	1	1.1297	0.2828	1.0989	1.1297	1.0843	0.8564	0.4909	1.1204	0.9358	0.0771
gamma-glutamylphenylalanine	2.2622	1	0.9575	0.8742	1.7329	1.0857	0.8642	1.1013	0.8732	0.9919	1.0121
gamma-glutamylserine	1.232	0.9445	0.7436	0.9789	1.1578	0.8718	0.8907	1.0658	1.0316	1	1.1924
gamma-glutamylthreonine	0.7942	0.8781	0.9738	1.1774	1.1181	1.0681	0.9734	1.0572	0.9542	1	1.2075
gamma-glutamyltryptophan	3.0619	0.9731	0.82	0.7577	2.0039	1.1473	0.7577	1.3602	1	0.7859	0.7577
gamma-glutamyltyrosine	2.5705	1.0297	1	1.5141	2.02	0.8175	0.7834	0.9324	0.8446	0.9249	1.7155
gamma-glutamylvaline	0.8669	0.9547	1.0741	1.068	1.4412	1.0073	0.871	1	0.8749	0.9082	1.2248
glutamate	1.3041	0.8672	1.3119	0.9775	1.2374	1.0681	0.9613	0.8686	1	0.9548	1.5775
glutamine	1.6041	0.8328	0.9456	0.8427	1.0448	1.04	1	0.9974	1.0307	0.9432	1.1289
glutarylcarnitine (C5-DC)	2.5089	1.3381	2.2632	0.5671	0.6014	1.0251	1.3993	0.9315	0.5753	1	0.4404
glutathione, oxidized (GSSG)	0.484	0.9266	1.774	1.4829	0.4931	0.839	1	0.7386	1.7056	1.0522	2.8564
glycerol 3-phosphate	0.7977	0.9143	1.3509	1.4023	0.9744	1	1.0296	0.94	1.14	0.9833	2.1167
glycerophosphorylcholine (GPC)	0.6557	0.998	1	1.1289	0.9921	1.2259	0.9881	0.8437	1.2347	1.1765	1.2575
glycerophosphoserine*	0.6742	1	1.2633	1.0218	0.8302	0.9255	0.8655	0.8637	1.5312	1.3304	2.0844
glycine	1.0394	1	1.0359	0.9395	0.9236	0.9689	1.0641	0.9825	0.9862	1.022	1.2753
glycylvaline	1.6907	1.1934	1.0224	0.8134	0.9354	1	0.6731	0.8647	1.3944	0.7945	1.2085
guanidinoacetate	2.2274	1.077	1	2.0112	0.7259	0.8143	0.8708	0.5648	1.3963	0.7638	2.9581
guanosine 5'- monophosphate (5'-GMP)	0.0065	0.9032	0.8222	1.2662	0.6739	1.1498	1.1078	0.6801	1.5065	1	1.6007
hexanoylcarnitine (C6)	1.5219	1.4535	0.9667	1	0.8497	1.0091	1.0154	0.6653	1.0474	0.7661	0.6647
histamine	1.0646	0.797	2.288	0.8094	1.3294	1	0.749	0.8697	0.8693	1.0239	3.7063
histidine betaine (hercynine)*	1.2697	0.7561	1.3439	0.5891	0.9535	1.1251	0.4669	0.3804	1.0356	1	1.4999
homoarginine	1.1729	0.9187	0.8461	0.7999	1.3239	1.1532	0.8451	1.0587	1	1.1368	0.9195
homocitrulline	0.6608	1.0323	0.8875	0.5152	1.4097	0.8899	1	1.4201	0.5152	1.2565	0.5152
homostachydrine*	0.2986	0.2986	0.2986	0.9021	0.2986	1.1465	0.4979	1	1.812	0.2986	1.5358
hydroxy-N6,N6,N6-trimethyllysine*	0.5321	0.8867	1.8438	0.9257	0.5974	1.1102	1.1073	1	0.8504	1.6758	2.0013
hydroxyasparagine**	0.5226	0.8571	0.8469	1.0608	0.9757	1	1.0466	1.1487	0.8731	1.0116	1.1809
imidazole lactate	0.7138	0.75	1.4367	1.942	0.5225	1.352	1.7012	0.717	1	0.86	1.2652
imidazole propionate	0.6111	1.2804	2.0086	0.6264	1.0001	1.9636	0.9628	0.4152	1	0.4659	1.2709
indoleacetate	1.5741	1.2356	0.9453	1.3519	1.9923	0.628	0.795	0.5955	0.7593	1	1.118
indolelactate	1.6131	1.0359	1	1.2998	1.2882	0.831	1.0706	0.8659	0.9844	0.8424	0.914
indolepropionate	1.0962	0.5022	0.5626	0.3704	0.5864	1.1743	1	1.0122	1.2208	1.2215	0.3598
indolin-2-one	1	0.7563	1.293	0.6951	0.247	1.1317	1.0491	0.7149	0.8802	1.0532	1.2986
inosine 5'-monophosphate (IMP)	0.4668	1.4172	1.2558	1.008	0.4668	0.8438	0.992	0.508	1.2297	0.722	2.7829
isobutyrylcarnitine (C4)	1.6824	1.141	1.1677	0.6751	1	1.2501	1.0831	0.7062	0.9359	0.7842	0.5247
isocaproylcarnitine	1.4998	1.2727	1.38	0.9312	1	1.1015	1.3021	0.7497	0.96	0.711	0.5521
isocitrate	0.7621	0.9191	1.0476	1.1065	1.4904	0.7086	1.5628	0.7985	1	0.6919	1.3237
isoleucine	1	0.9017	0.8628	0.8179	1.1972	1.1415	1.1055	0.9203	1.2129	0.8713	1.1
isovalerylcarnitine (C5)	1.1663	1.1152	1	0.6643	1.1555	0.8797	0.4206	0.7394	1.1997	0.3912	1.0193
kynurenine	1.3328	0.8637	1	1.0945	1.0125	1.0245	0.7678	0.7339	0.9858	0.7527	1.1397
leucine	0.9516	0.9428	0.9305	0.7395	1.265	1.1302	1.0592	1	1.2074	0.945	1.0595
lysine	0.9398	0.8798	0.9236	0.938	1.1923	1.0587	0.9361	1.1362	1.1078	1	1.1964
methionine	1.1858	1	0.9354	0.901	1.1703	0.9806	0.8924	1.1068	1.0978	0.9388	1.2928
methionine sulfone	2.1728	1.1969	1.1269	0.9783	1.3114	1.0672	1	0.7597	0.5625	0.6075	0.8041
methionine sulfoxide	1.4871	1	0.7741	0.8388	1.643	1.2091	0.6913	0.7623	1.4497	0.9079	1.2326
methyl indole-3-acetate	2.9367	1.256	0.9473	2.5444	0.838	0.9788	0.4779	1.0737	1.1153	0.8865	1
methylphosphate	1.6107	0.7296	1.6057	0.9714	0.649	0.9579	0.8357	1	1.6246	1.1288	3.4646
mevalonolactone	0.9932	1	1.1552	0.9065	0.664	1.6171	0.5249	1.2652	0.9473	1.6207	1.9296
N,N,N-trimethyl-5-aminovalerate	0.9385	0.9444	1	0.7297	1.0279	1.2664	0.7905	1.0469	0.6995	1.2001	1.0265
N,N,N-trimethyl-alanylproline betaine (TMAP)	0.6572	0.9651	2.1388	0.9007	1.403	0.9614	1.0731	2.3425	0.742	1	4.1315
N,N-dimethylalanine	0.1973	0.285	0.1973	1.6726	0.7185	1.0559	0.9441	4.0694	4.0092	0.1973	0.1973
N-acetyl-1-methylhistidine*	0.3676	0.7959	1.2001	1.3463	0.4979	1	1.5066	0.539	1.0287	0.7315	1.4385
N-acetyl-3-methylhistidine*	0.2966	0.8378	1.3885	1.9808	0.2966	1.1701	1.1795	0.4125	0.9938	0.5909	1.0062
N-acetyl-aspartyl-glutamate (NAAG)	0.7133	0.8808	1.0412	1.0217	0.853	0.9294	1.0545	1.2407	1	0.9713	1.1948
N-acetyl-isoputreanine	1.3904	0.8752	0.8752	0.8752	0.922	0.9567	2.0446	0.8752	0.8752	1.0433	0.8752
N-acetylarginine	0.7652	1.2356	1.1102	0.9832	1.0901	1	0.6462	0.6859	1.1628	0.8389	1.0131
N-acetylasparagine	1.2183	1.0958	0.9163	0.8353	1.2734	0.7892	0.6034	1	1.0227	0.8198	1.3751
N-acetylcarnosine	0.6102	0.4947	1.5861	0.7348	0.7897	1.2397	1.2103	0.4947	1.3355	0.7509	1.2421
N-acetylglucosamine/N-acetylgalactosamine	0.7955	0.9774	0.8015	1.1589	1.1563	0.9757	0.9958	1.0465	1.2293	1	1.443
N-acetylglucosaminylasparagine	0.7509	0.8815	2.2698	0.8356	0.7824	1.0911	1	0.9763	1.1812	1.573	2.6456
N-acetylglutamate	1	1.0036	1.2695	1.1826	1.1558	0.8105	0.8224	0.8297	0.7463	0.6126	1.0258
N-acetylglutamine	0.7351	1	0.754	0.8087	1.2248	0.9054	0.8532	1.0091	1.5798	1.2314	1.6197
N-acetylhistidine	0.9632	0.9625	1.2285	1.6742	0.853	1.3408	1.3058	0.5924	1.0494	0.787	1
N-acetylkynurenine (2)	1.674	1.4686	1.2132	1.3883	0.7162	1	0.5496	0.6219	0.5496	0.5496	0.7947
N-acetylmethionine sulfoxide	1.2364	1	0.5532	0.6798	1.9092	1.2368	0.5485	0.5988	1.5571	0.7067	1.1135
N-acetylproline	2.2512	1.034	0.6924	0.799	1.671	1	0.3249	0.4505	2.3818	0.8922	1.4495
N-acetylputrescine	1.4336	0.9947	0.7048	0.844	0.998	1.0925	1.3326	1.0257	1	0.9935	1.2915
N-alpha-acetylornithine	2.1842	0.3936	1.0294	1.9242	0.2973	1.0399	0.6732	0.2973	1	0.2973	0.5789
N-glycolylneuraminate	0.6968	0.8354	1.3151	1.4638	0.9944	0.8254	1.0774	1	1.2143	0.967	3.0489
N-methylproline	0.8845	0.7749	1.0767	0.9273	0.9124	1	0.858	1.1216	2.7278	1.8488	1.645
N-monomethylarginine	1.0383	0.823	0.9157	0.8203	0.7714	1	1.0708	1.0221	0.942	1.1433	1.0404
N1-Methyl-2-pyridone-5-carboxamide	0.6428	0.6	1.0417	2.2989	0.7748	1.6565	1.5944	0.3078	0.742	1	2.2623
N1-Methyl-4-pyridone-3-carboxamide	0.4815	0.7723	0.9306	2.6957	0.6118	1.6053	2.1078	0.9648	1	1.0666	2.5988
N1-methyladenosine	0.92	0.9021	0.9901	0.9205	1	1.169	1.2753	1.1079	0.9338	1.1213	1.4611
N1-methylinosine	0.596	0.7398	1.1395	1.3494	0.8293	1.5088	1.4415	0.8254	0.9188	1	1.4245
N2,N2-dimethylguanosine	1.6478	0.7235	1.0878	1.2934	0.6357	1	1.358	0.8274	0.8253	0.9279	1.1577
N2-acetyl,N6,N6-dimethyllysine	0.6291	0.8467	0.9327	1.0646	0.6627	1.2349	1.4795	0.6291	1.3051	0.9354	1.1508
N4-acetylcytidine	0.5637	0.5638	1.1603	0.5637	0.5637	1.303	2.0271	0.8397	0.5637	0.7354	2.2398
N6,N6,N6-trimethyllysine	0.831	0.793	1.6205	0.6749	0.7406	1.1129	0.78	1	1.1653	1.6344	2.182
N6,N6-dimethyllysine	0.877	0.8667	0.8682	0.8554	1.0011	1.0605	1.1402	1.0626	1	1.1158	0.9537
N6-carboxymethyllysine	0.6789	0.6248	1.4762	0.6553	0.5165	1.1465	0.7266	1	1.0745	1.2876	2.5123
N6-methyllysine	1.4628	0.978	0.802	1	1.5734	0.9303	0.9797	1.1456	1.0592	0.954	1.1528
nicotinamide	0.8385	0.7738	1.6489	0.9633	0.6205	1.224	1.0762	0.8517	1	1.0388	1.9717
nicotinamide N-oxide	0.1165	0.676	1	1.1382	0.5911	0.9091	0.5989	1.1182	1.3648	1.1034	1.8573
nicotinamide ribonucleotide (NMN)	2.6353	0.9421	1.737	0.5541	0.8629	1.5343	0.5541	0.9636	1	2.716	0.5541
nicotinamide riboside	0.8195	1.208	0.988	0.6895	0.7373	1	1.3827	0.26	1.1918	1.0118	1.0733
nicotinate ribonucleoside	2.1055	1.7667	1.2584	0.6665	1	0.9871	1.0425	0.8379	0.9271	1.1742	0.3718
ophthalmate	3.4844	0.7372	3.702	1.3755	0.7422	1.2113	1	0.6892	0.6307	0.7676	1.829
ornithine	2.1129	1.0284	0.9113	0.8483	1.0436	0.9649	1.063	0.8258	1.2477	0.9493	1
pantothenate	1	1.0212	1.1773	0.8991	1.1227	0.7758	1.0797	0.9268	0.9348	0.8201	1.3341
phenylacetylglycine	0.2899	0.9764	0.9611	0.7305	0.4807	1.1927	1	1.1743	1.4058	1.4507	2.1144
phenylalanine	1.572	0.9504	0.9679	0.8743	1.1014	1.1331	1.117	0.984	1.1651	0.9602	1
phosphate	0.7722	0.8066	1.0324	1.3788	0.7541	1.011	1	0.9787	1.2744	0.9684	2.5392
picolinate	1.1878	1.1238	1.0793	1.1779	1.0789	0.7542	0.597	0.4808	0.5679	0.5373	1
picolinoylglycine	1	0.8984	1.6862	2.2354	0.518	1.5711	1.3814	0.786	0.7458	0.4084	5.5468
pimeloylcarnitine/3-methyladipoylcarnitine (C7-DC)	0.944	0.844	2.4421	0.2451	2.3267	0.4085	1.31	1.056	0.672	1.6639	0.2451
pipecolate	0.5061	0.7142	0.9827	0.9241	1.0762	1.3094	1.2963	0.8907	1	1.1426	1.1925
pro-hydroxy-pro	0.7368	0.5219	1.2598	0.8786	0.6767	1.4001	1.5573	1	1.0835	1.2351	0.9721
proline	1.2899	1.0822	0.964	0.9388	1.3553	1	0.7931	0.8538	1.1204	0.9234	1.6898
prolylglycine	1.3889	0.6539	1.1431	1.0103	0.5188	1.6406	1.2601	0.7348	1	0.6438	0.851
propionylcarnitine (C3)	1.4931	1.1274	0.9652	0.7228	1.3464	0.9588	1	0.7751	1.0302	1.03	0.585
putrescine	0.954	0.9276	0.683	0.6964	0.9701	1.2535	1.1319	1	1.0051	1.0281	1.0947
pyridoxal	0.9275	1.0907	0.9504	1.3479	1.2784	0.9556	1.0356	1	0.9088	0.7395	1.3516
pyridoxamine	0.8796	1.2479	0.4216	1.772	1.1299	1	0.5755	0.4216	0.4216	0.8299	3.3735
pyroglutamine*	1.4636	0.717	1.2445	1.4194	0.6403	1.0172	1	0.6281	0.8931	0.6827	1.4417
quinolinate	0.7084	1.4963	1.8698	1.3015	1.2652	1	0.6593	0.4045	0.8377	0.8321	1.6458
S-1-pyrroline-5-carboxylate	1.4684	0.8432	1.1578	0.6291	1	0.6164	0.692	1.07	1.1749	0.7223	2.4014
S-methylcysteine sulfoxide	2.2688	0.6747	0.6747	0.6747	1.187	0.813	0.6747	0.6747	0.6747	0.6747	0.6747
S-methylmethionine	18.7042	7.5125	7.0648	0.5466	0.9013	0.0786	0.1333	0.0645	1	1.8324	4.2991
sarcosine	1	1.2352	1.5457	0.5432	1.1166	1.0768	1.0527	0.7033	0.8133	0.5924	0.8174
serine	1.4584	0.9892	0.967	0.9949	1	0.9834	1.0058	1.0211	1.0893	0.9891	1.447
serotonin	0.8128	1.1186	0.6505	1.3308	1	1.5155	1.6056	0.9159	1.3045	0.889	0.5277
spermidine	0.9365	0.8983	1.5006	0.6136	0.9204	1	1.3222	1.2908	0.6121	1.719	1.3172
spermine	0.544	0.463	2.9337	0.463	0.835	0.9472	1.8636	3.1886	0.463	1	1.2809
stachydrine	0.4841	2.5042	2.2539	1.4706	1	0.2808	0.9851	0.4769	1.2531	0.813	1.9187
succinylcarnitine (C4-DC)	0.7859	0.8201	2.2125	0.6529	1	1.199	0.753	1.3087	0.7602	1.0468	4.3283
taurocyamine	0.2532	0.2532	1.3074	1.0437	0.9563	0.2532	0.2532	0.6474	0.2532	0.2532	1.2708
thiamin (Vitamin B1)	0.2652	1.9825	1.3292	0.8803	1.0282	0.9609	1.7704	1.2271	0.803	1	0.7661
thiamin monophosphate	0.6495	1.3745	1.282	0.6495	0.6495	1.2283	1.6241	1	0.6616	0.7632	0.9461
thioproline	0.248	1.2086	1	1.4056	1.3298	0.7542	1.6689	0.6653	0.6913	0.7185	1.6846
threonine	1	0.971	0.8966	0.9179	1.1124	1.0564	0.9424	1.0125	1.0638	0.9189	1.2188
tigloylglycine	0.6211	1.098	1.204	0.9717	1.4908	2.5691	2.2721	0.7193	1	0.8648	0.5333
tiglylcarnitine (C5:1-DC)	1	1.1677	0.9139	0.4104	1.1851	0.4104	0.4104	0.651	0.4104	0.4104	2.0695
trans-4-hydroxyproline	0.5881	0.8623	0.6857	0.8807	1.0622	1	0.9908	1.094	1.1485	1.1152	1.4343
trans-urocanate	3.0779	0.7625	0.5014	0.6737	2.1972	0.5043	1	6.2528	1.016	0.4606	16.9707
trigonelline (N'-methylnicotinate)	0.2216	2.5046	0.9218	1	2.4647	0.6612	1.3401	0.6567	0.5119	1.1951	1.0699
trimethylamine N-oxide	0.2665	0.5633	1.0025	0.8735	1.2393	1.4464	1.0292	1.3216	1	0.7602	0.7042
tryptophan	1.5923	0.8596	0.9469	0.8507	1.1821	1.0788	0.8481	1.0177	1.1568	0.9559	1
tyrosine	2.2678	1.0567	0.9265	0.9331	1.6061	1.0426	0.9577	1	0.9694	0.9672	1.2054
uracil	1.4612	0.9642	0.7686	0.7406	0.8854	1.0067	1.11	0.9698	1	1.2626	1.1017
urea	0.7417	1.0383	1.1072	1.1437	0.968	1.0007	0.9858	0.9684	1	0.859	1.2732
uridine 5'-monophosphate (UMP)	0.6485	1.0448	0.8664	1.1076	0.6807	0.9431	1.0686	0.6485	1.505	0.9552	2.1288
valine	1.1445	1	0.9413	0.7092	1.131	1.1859	1.0255	0.9983	1.072	0.8325	0.9894
valylglycine	0.6156	0.6156	0.6156	0.6156	0.6156	0.6156	1.3844	0.6156	0.6156	0.6156	0.6156
xanthurenate	1	1.4199	0.7742	1.3634	1.2936	0.8404	0.8549	0.8169	1.0422	0.8871	2.1773
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	SUPER_PATHWAY	SUB_PATHWAY	COMP_ID	PLATFORM	CHEMICAL_ID	RI	MASS	CAS	PUBCHEM	CHEMSPIDER	KEGG	HMDB_ID
(N(1) + N(8))-acetylspermidine	Amino Acid	Polyamine Metabolism	57814	LC/MS Pos Early	100016038	3080	188.17574
(R)-3-hydroxybutyrylcarnitine	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Hydroxy)	43264	LC/MS Pos Early	100003926	2400	248.14925		53481617			HMDB13127
(S)-3-hydroxybutyrylcarnitine	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Hydroxy)	52984	LC/MS Pos Early	100009271	2340	248.14925					HMDB13127
1-methyl-4-imidazoleacetate	Amino Acid	Histidine Metabolism	32350	LC/MS Pos Early	100001208	2064	141.06586	2625-49-2	75810	68319	C05828	HMDB02820
1-methyl-5-imidazoleacetate	Amino Acid	Histidine Metabolism	62946	LC/MS Pos Early	100002910	1989	141.06586	4200-48-0	6451814	4954265		HMDB04988
1-methylhistamine	Amino Acid	Histidine Metabolism	43831	LC/MS Pos Early	100001204	3040	126.10258	501-75-7	3614	3488	C05127	HMDB00898
1-methylhistidine	Amino Acid	Histidine Metabolism	30460	LC/MS Pos Early	100001051	2755	170.09241	332-80-9	92105	83153	C01152	HMDB00001
1-methylnicotinamide	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	27665	LC/MS Pos Early	55	1940	137.07094	1005-24-9	457	8305504	C02918	HMDB00699
1-ribosyl-imidazoleacetate*	Amino Acid	Histidine Metabolism	61868	LC/MS Pos Early	100001668	2006	259.09247	29605-99-0	5117448	4292299	C05131	HMDB02331
2'-deoxycytidine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	15949	LC/MS Pos Early	100000125	2193	228.09789	951-77-9	13711	13117	C00881	HMDB00014
2'-O-methylcytidine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	57554	LC/MS Pos Early	100010895	2411	258.10845	2140-72-9	150971	133067
2-aminoheptanoate	Lipid	Fatty Acid, Amino	43761	LC/MS Pos Early	100004542	3160	146.11756	1115-90-8	227939	198338
2-hydroxyglutarate	Lipid	Fatty Acid, Dicarboxylate	37253	LC/MS Pos Early	100002070	958	131.03389	40951-21-1	43	42	C02630	HMDB0059655
2-methylbutyrylcarnitine (C5)	Amino Acid	Leucine, Isoleucine and Valine Metabolism	45095	LC/MS Pos Early	100001509	3050	246.16999	31023-25-3	6426901	4932320		HMDB00378
2-methylmalonylcarnitine (C4-DC)	Lipid	Fatty Acid Metabolism (also BCAA Metabolism)	35482	LC/MS Pos Early	100001596	2440	262.12852	149181-64-6	53481628	21403178		HMDB13133
2-oxoarginine*	Amino Acid	Urea cycle; Arginine and Proline Metabolism	55072	LC/MS Pos Early	100002784	1760	174.08732	10/4/3715	558	542	C03771	HMDB04225
3-amino-2-piperidone	Amino Acid	Urea cycle; Arginine and Proline Metabolism	62853	LC/MS Pos Early	100020361	2065	115.08659	1892-22-4	5200225	4371576		HMDB00323
3-aminoisobutyrate	Nucleotide	Pyrimidine Metabolism, Thymine containing	1566	LC/MS Pos Early	1114	2190	104.07061	10569-72-9;214139-20-5	64956	58481	C05145	HMDB03911
3-hydroxyhexanoylcarnitine (1)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Hydroxy)	62557	LC/MS Pos Early	100020825	2918	276.18055
3-hydroxyhexanoylcarnitine (2)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Hydroxy)	62556	LC/MS Pos Early	100020826	2968	276.18055
3-methylcrotonylglycine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	31940	LC/MS Pos Early	100001149	1980	158.08117	33008-07-0	169485	148224		HMDB00459
3-methylcytidine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	35132	LC/MS Pos Early	100001466	2176	258.10845	21028-20-6	159649	9164190
3-methylhistidine	Amino Acid	Histidine Metabolism	15677	LC/MS Pos Early	100000042	2670	170.09241	368-16-1	64969	58494	C01152	HMDB00479
3-phosphoglycerate	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	1414	LC/MS Pos Early	132	590	187.00022	80731-10-8	724	10669764	C00597	HMDB00807
3-ureidoisobutyrate	Nucleotide	Pyrimidine Metabolism, Uracil containing	57549	LC/MS Pos Early	100001531	1207	147.07642	2905-86-4	160663	141172	C05100	HMDB02031
3-ureidopropionate	Nucleotide	Pyrimidine Metabolism, Uracil containing	3155	LC/MS Pos Early	1053	875	133.06077	462-88-4	111	109	C02642	HMDB00026
4-acetamidobutanoate	Amino Acid	Polyamine Metabolism	1558	LC/MS Pos Early	1113	1350	146.08117	3025-96-5	18189	17180	C02946	HMDB03681
4-guanidinobutanoate	Amino Acid	Guanidino and Acetamido Metabolism	15681	LC/MS Pos Early	100000096	2320	146.09241	463-003;463-00-3	500	486	C01035	HMDB03464
4-hydroxybutyrate (GHB)	Lipid	Fatty Acid, Monohydroxy	34585	LC/MS Pos Early	100001507	1148	87.04406	502-85-2	10413	9984	C00989	HMDB00710
4-imidazoleacetate	Amino Acid	Histidine Metabolism	32349	LC/MS Pos Early	100001207	2055	127.05021	645-65-8	96215	86856	C02835	HMDB02024
5,6-dihydrothymine	Nucleotide	Pyrimidine Metabolism, Thymine containing	1418	LC/MS Pos Early	158	1280	129.06586	696-04-8	93556	84456	C00906	HMDB00079
5-(galactosylhydroxy)-L-lysine	Amino Acid	Lysine Metabolism	43582	LC/MS Pos Early	100002462	2755	325.16055	32448-36-5	123986
5-aminovalerate	Amino Acid	Lysine Metabolism	18319	LC/MS Pos Early	100000454	2220	118.08626	660-88-8	138	135	C00431	HMDB03355
5-hydroxylysine	Amino Acid	Lysine Metabolism	15685	LC/MS Pos Early	100000054	2790	163.10772	13204-98-3	1029	1002	C16741	HMDB00450
5-methyl-2'-deoxycytidine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	38159	LC/MS Pos Early	100002300	2303	242.11354	838-07-3	440055	389065	C03592	HMDB02224
5-methylcytidine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	22119	LC/MS Pos Early	100000763	2227	258.10845	2140-61-6	92918	83877		HMDB00982
5-methylthioadenosine (MTA)	Amino Acid	Polyamine Metabolism	1419	LC/MS Pos Early	212	2752	298.09684	2457-80-9	439176	388321	C00170	HMDB01173
5-methylthioribose**	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	62100	LC/MS Pos Early	100002103	790	181.05291	23656-67-9	494	480		HMDB01087
7-methylguanine	Nucleotide	Purine Metabolism, Guanine containing	35114	LC/MS Pos Early	100001456	2175	166.07234	578-76-7	11361	10883	C02242	HMDB00897
acetylcarnitine (C2)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Short Chain)	32198	LC/MS Pos Early	100000802	2282	204.12304	5080-50-2	1	5406074	C02571	HMDB00201
adenine	Nucleotide	Purine Metabolism, Adenine containing	554	LC/MS Pos Early	880	2221	136.06178	73-24-5	190	185	C00147	HMDB00034
adenosine	Nucleotide	Purine Metabolism, Adenine containing	555	LC/MS Pos Early	798	2169	268.10404	58-61-7	60961	54923	C00212	HMDB00050
adenosine 5'-monophosphate (AMP)	Nucleotide	Purine Metabolism, Adenine containing	32342	LC/MS Pos Early	209	1013	348.07037	149022-20-8	6083	10239183	C00020	HMDB00045
adipoylcarnitine (C6-DC)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate)	52988	LC/MS Pos Early	100006614	2570	290.15982		71296139	28540385		HMDB61677
alanine	Amino Acid	Alanine and Aspartate Metabolism	1126	LC/MS Pos Early	811	1700	90.05496	56-41-7	5950	5735	C00041	HMDB00161
anserine	Amino Acid	Histidine Metabolism	15747	LC/MS Pos Early	100000044	2924	241.12952	10030-52-1	112072	100482	C01262	HMDB00194
anthranilate	Amino Acid	Tryptophan Metabolism	4970	LC/MS Pos Early	1258	2606	138.05496	118-92-3	227	222	C00108	HMDB01123
argininate*	Amino Acid	Urea cycle; Arginine and Proline Metabolism	57461	LC/MS Pos Early	100002769	2150	176.10297	157-07-3	160437	140984		HMDB03148
arginine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	1638	LC/MS Pos Early	231	2825	175.11896	1119-34-2	232	227	C00062	HMDB00517
argininosuccinate	Amino Acid	Urea cycle; Arginine and Proline Metabolism	15497	LC/MS Pos Early	232	2745	291.12992	156637-58-0	16950	805	C03406	HMDB00052
asparagine	Amino Acid	Alanine and Aspartate Metabolism	512	LC/MS Pos Early	917	1225	133.06077	70-47-3	6267	6031	C00152	HMDB00168
aspartate	Amino Acid	Alanine and Aspartate Metabolism	443	LC/MS Pos Early	234	1165	134.04479	56-84-8	5960	5745	C00049	HMDB00191
beta-alanine	Nucleotide	Pyrimidine Metabolism, Uracil containing	55	LC/MS Pos Early	244	1905	90.05496	56-41-7;107-95-9	239	234	C00099	HMDB00056
beta-hydroxyisovaleroylcarnitine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	35433	LC/MS Pos Early	100001594	2584	262.1649	99159-87-2		21403176
betaine	Amino Acid	Glycine, Serine and Threonine Metabolism	3141	LC/MS Pos Early	799	1064	118.08626	107-43-7	247	24,219,951,173	C00719	HMDB00043
butyrylcarnitine (C4)	Lipid	Fatty Acid Metabolism (also BCAA Metabolism)	32412	LC/MS Pos Early	100001054	2860	232.15434	25576-40-3	439829	184820	C02862	HMDB02013
carboxyethyl-GABA	Amino Acid	Glutamate Metabolism	40007	LC/MS Pos Early	100003260	2085	176.09174	3/2/4386	2572	2474		HMDB02201
carnitine	Lipid	Carnitine Metabolism	15500	LC/MS Pos Early	100000007	1978	162.11247	461-05-2	10917	10455	C00318	HMDB00062
carnosine	Amino Acid	Histidine Metabolism	1768	LC/MS Pos Early	249	2942	227.11387	305-84-0	439224	388363	C00386	HMDB00033
choline	Lipid	Phospholipid Metabolism	15506	LC/MS Pos Early	1256	1961	104.10699	67-48-1	305	149278	C00114	HMDB00097
choline phosphate	Lipid	Phospholipid Metabolism	34396	LC/MS Pos Early	267	700	184.07332	72556-74-2	1014	119298	C00588	HMDB01565
citrulline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	2132	LC/MS Pos Early	391	1520	176.10297	372-75-8	9750	810	C00327	HMDB00904
creatine	Amino Acid	Creatine Metabolism	27718	LC/MS Pos Early	1221	1947	132.07676	57-00-1	586	566	C00300	HMDB00064
creatinine	Amino Acid	Creatine Metabolism	513	LC/MS Pos Early	275	2055	114.06619	60-27-5	588	568	C00791	HMDB00562
cystathionine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	15705	LC/MS Pos Early	310	2270	223.07471	535-34-2	439258	811	C02291	HMDB00099
cysteine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	1868	LC/MS Pos Early	800	1475	122.02703	52-90-4;56-89-3	5862	5653	C00097	HMDB00574
cysteine sulfinic acid	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	37443	LC/MS Pos Early	100002113	597	154.01686	207121-48-0	109	107	C00606	HMDB00996
cysteine-glutathione disulfide	Amino Acid	Glutathione Metabolism	35159	LC/MS Pos Early	100001437	2465	427.09519	13081-14-6	4247235	3455404		HMDB00656
cysteinylglycine disulfide*	Amino Acid	Glutathione Metabolism	62103	LC/MS Pos Early	100002466	2547	298.05259	70555-24-7		17215992		HMDB00709
cystine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	56	LC/MS Pos Early	279	2000	241.03113	56-89-3	67678	575	C00491	HMDB00192
cytidine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	514	LC/MS Pos Early	827	2124	244.0928	65-46-3	6175	5940	C00475	HMDB00089
cytidine 2' or 3'-monophosphate (2' or 3'-CMP)	Nucleotide	Pyrimidine Metabolism, Cytidine containing	61705	LC/MS Pos Early	100019915	847	324.05913
cytidine 5'-monophosphate (5'-CMP)	Nucleotide	Pyrimidine Metabolism, Cytidine containing	2372	LC/MS Pos Early	282	835	324.05914	63-37-6	6131	5414497	C00055	HMDB00095
cytosine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	573	LC/MS Pos Early	881	2060	112.05054	71-30-7	597	577	C00380	HMDB00630
deoxycarnitine	Lipid	Carnitine Metabolism	36747	LC/MS Pos Early	100001662	2052	146.11756	6249-56-5	134	705	C01181	HMDB01161
dihydroxyacetone phosphate (DHAP)	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	15522	LC/MS Pos Early	309	539	171.00531	102783-56-2	668	3833110	C00111	HMDB01473
dimethyl sulfone	Xenobiotics	Chemical	43424	LC/MS Pos Early	100004284	832	95.01613	67-71-0	6213	5978	C11142	HMDB04983
dimethylarginine (SDMA + ADMA)	Amino Acid	Urea cycle; Arginine and Proline Metabolism	36808	LC/MS Pos Early	100001810	2850	203.15026	102783-24-4	123831	110375	C03626	HMDB01539
dimethylglycine	Amino Acid	Glycine, Serine and Threonine Metabolism	5086	LC/MS Pos Early	806	1104	104.07061	1118-68-9	673	653	C01026	HMDB00092
ergothioneine	Xenobiotics	Food Component/Plant	37459	LC/MS Pos Early	100002154	850	230.09578	58511-63-0	3032311	2297320	C05570	HMDB03045
ethyl alpha-glucopyranoside	Xenobiotics	Food Component/Plant	63152	LC/MS Pos Early	100015965	1248	226.12852	34625-23-5	428040	378664
formiminoglutamate	Amino Acid	Histidine Metabolism	43493	LC/MS Pos Early	100002500	1880	175.07134	816-90-0	439233	388370	C00439	HMDB00854
fructosyllysine	Amino Acid	Lysine Metabolism	46227	LC/MS Pos Early	100005373	2784	309.16563	21291-40-7	123708	110281
gamma-glutamyl-2-aminobutyrate	Peptide	Gamma-glutamyl Amino Acid	37092	LC/MS Pos Early	100001502	2380	233.1132	16869-42-4		21403151
gamma-glutamyl-alpha-lysine	Peptide	Gamma-glutamyl Amino Acid	55015	LC/MS Pos Early	100010901	2784	276.1554		65254	58747
gamma-glutamyl-epsilon-lysine	Peptide	Gamma-glutamyl Amino Acid	33934	LC/MS Pos Early	100001262	2725	276.1554	17105-15-6	7015685	5378717		HMDB03869
gamma-glutamylalanine	Peptide	Gamma-glutamyl Amino Acid	37063	LC/MS Pos Early	100001843	1986	219.09755	5875-41-2	440103	389104		HMDB29142
gamma-glutamylcitrulline*	Peptide	Gamma-glutamyl Amino Acid	62104	LC/MS Pos Early	100020241	1644	305.14556
gamma-glutamylglutamate	Peptide	Gamma-glutamyl Amino Acid	36738	LC/MS Pos Early	331	1775	277.10303	1116-22-9	92865	83831	C05282	HMDB11737
gamma-glutamylglutamine	Peptide	Gamma-glutamyl Amino Acid	2730	LC/MS Pos Early	1140	1430	276.11902	10148-81-9	150914	133013	C05283	HMDB11738
gamma-glutamylglycine	Peptide	Gamma-glutamyl Amino Acid	33949	LC/MS Pos Early	100001294	1535	205.0819	1948-29-4	165527	145071		HMDB11667
gamma-glutamylhistidine	Peptide	Gamma-glutamyl Amino Acid	18245	LC/MS Pos Early	1235	2740	285.11935	37460-15-4	7017195	5380197
gamma-glutamylisoleucine*	Peptide	Gamma-glutamyl Amino Acid	34456	LC/MS Pos Early	100001485	2940	261.1445		14253342	21403145		HMDB11170
gamma-glutamylleucine	Peptide	Gamma-glutamyl Amino Acid	18369	LC/MS Pos Early	1268	2991	261.1445	2566-39-4	151023	133115		HMDB11171
gamma-glutamylmethionine	Peptide	Gamma-glutamyl Amino Acid	44872	LC/MS Pos Early	100001313	2640	279.10092	17663-87-5	7009567	5373147		HMDB29155
gamma-glutamylphenylalanine	Peptide	Gamma-glutamyl Amino Acid	33422	LC/MS Pos Early	100000491	2992	295.12885	7432-24-8	111299	99868		HMDB00594
gamma-glutamylserine	Peptide	Gamma-glutamyl Amino Acid	54914	LC/MS Pos Early	100009231	1351	235.09247	5875-35-4		18691889
gamma-glutamylthreonine	Peptide	Gamma-glutamyl Amino Acid	33364	LC/MS Pos Early	100001314	1750	249.10812	5652-48-2	76078708	21403107		HMDB29159
gamma-glutamyltryptophan	Peptide	Gamma-glutamyl Amino Acid	33947	LC/MS Pos Early	100001295	2975	334.13975	66471-20-3	3989307	2302065		HMDB29160
gamma-glutamyltyrosine	Peptide	Gamma-glutamyl Amino Acid	2734	LC/MS Pos Early	1102	2518	311.12377	7432-23-7	94340	85142		HMDB11741
gamma-glutamylvaline	Peptide	Gamma-glutamyl Amino Acid	43829	LC/MS Pos Early	100001126	2700	247.12885	2746-34-1	7015683			HMDB11172
glutamate	Amino Acid	Glutamate Metabolism	57	LC/MS Pos Early	561	1500	148.06044	56-86-0	611	591	C00025	HMDB00148
glutamine	Amino Acid	Glutamate Metabolism	53	LC/MS Pos Early	563	1291	147.07642	56-85-9	5961	5746	C00064	HMDB00641
glutarylcarnitine (C5-DC)	Amino Acid	Lysine Metabolism	44664	LC/MS Pos Early	100001593	2393	276.14417	102636-82-8	71464488	21403175		HMDB13130
glutathione, oxidized (GSSG)	Amino Acid	Glutathione Metabolism	27727	LC/MS Pos Early	448	2667	613.15925	103239-24-3	65359	58835	C00127	HMDB03337
glycerol 3-phosphate	Lipid	Glycerolipid Metabolism	43847	LC/MS Pos Early	100000258	580	173.02095	29849-82-9	754	734	C00093	HMDB00126
glycerophosphorylcholine (GPC)	Lipid	Phospholipid Metabolism	15990	LC/MS Pos Early	100000269	672	258.1101	28319-77-9	71920	571409	C00670	HMDB00086
glycerophosphoserine*	Lipid	Phospholipid Metabolism	57404	LC/MS Pos Early	100015666	577	260.05298		3081457	2339060
glycine	Amino Acid	Glycine, Serine and Threonine Metabolism	58	LC/MS Pos Early	340	1375	76.03931	56-40-6	750	730	C00037	HMDB00123
glycylvaline	Peptide	Dipeptide	18357	LC/MS Pos Early	100000487	2734	175.10772	1963-21-9	97417	2006926		HMDB28854
guanidinoacetate	Amino Acid	Creatine Metabolism	43802	LC/MS Pos Early	344	1937	118.06111	352-97-6	763	743	C00581	HMDB00128
guanosine 5'- monophosphate (5'-GMP)	Nucleotide	Purine Metabolism, Guanine containing	2849	LC/MS Pos Early	347	800	364.06528	12/9/5550	6804	741	C00144	HMDB01397
hexanoylcarnitine (C6)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Medium Chain)	32328	LC/MS Pos Early	100000781	3358	260.18564	6920-35-0	6426853	4932273		HMDB00705
histamine	Amino Acid	Histidine Metabolism	1574	LC/MS Pos Early	354	3035	112.08693	51-45-6	774	753	C00388	HMDB00870
histidine betaine (hercynine)*	Xenobiotics	Food Component/Plant	62278	LC/MS Pos Early	100004059	2094	198.12371	534-30-5	3083620	2340795
homoarginine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	22137	LC/MS Pos Early	100000961	2882	189.13461	156-86-5	9085	8732	C01924	HMDB00670
homocitrulline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	22138	LC/MS Pos Early	100000963	1908	190.11862	1190-49-4	65072	58582	C02427	HMDB00679
homostachydrine*	Xenobiotics	Food Component/Plant	33009	LC/MS Pos Early	100001550	1750	158.11756	1195-94-4	441447	390180	C08283	HMDB33433
hydroxy-N6,N6,N6-trimethyllysine*	Amino Acid	Lysine Metabolism	62959	LC/MS Pos Early	100021123	2759	205.15468
hydroxyasparagine**	Amino Acid	Alanine and Aspartate Metabolism	62060	LC/MS Pos Early	100020205	1149	149.05568		97663	88149	C03124	HMDB32332
imidazole lactate	Amino Acid	Histidine Metabolism	15716	LC/MS Pos Early	100000263	2040	157.06077	14403-45-3	793	389128	C05568	HMDB02320
imidazole propionate	Amino Acid	Histidine Metabolism	40730	LC/MS Pos Early	100003434	2263	141.06586	1074-59-5	70630	63798		HMDB02271
indoleacetate	Amino Acid	Tryptophan Metabolism	27513	LC/MS Pos Early	100001034	2850	176.07061	6505-45-9	802	780	C00954	HMDB00197
indolelactate	Amino Acid	Tryptophan Metabolism	18349	LC/MS Pos Early	100000463	2600	206.08117	832-97-3	92904	83867	C02043	HMDB00671
indolepropionate	Amino Acid	Tryptophan Metabolism	32405	LC/MS Pos Early	100001083	3205	190.08626	830-96-6	3744	3613		HMDB02302
indolin-2-one	Xenobiotics	Food Component/Plant	43374	LC/MS Pos Early	100004318	2575	134.06004	59-48-3	321710	284794	C12312
inosine 5'-monophosphate (IMP)	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	2133	LC/MS Pos Early	362	650	349.05438	4691-65-0	8582	5482599	C00130	HMDB00175
isobutyrylcarnitine (C4)	Amino Acid	Leucine, Isoleucine and Valine Metabolism	33441	LC/MS Pos Early	100001055	2810	232.15434	25518-49-4	168379			HMDB00736
isocaproylcarnitine	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Short Chain)	61779	LC/MS Pos Early	100016063	3322	260.18564
isocitrate	Energy	TCA Cycle	12110	LC/MS Pos Early	1206	773	210.0608	20226-99-7	1198	1161	C00311	HMDB00193
isoleucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	1125	LC/MS Pos Early	376	2800	132.10191	73-32-5	6306	769	C00407	HMDB00172
isovalerylcarnitine (C5)	Amino Acid	Leucine, Isoleucine and Valine Metabolism	34407	LC/MS Pos Early	100001393	3085	246.16999	31023-24-2	6426851	4932271		HMDB00688
kynurenine	Amino Acid	Tryptophan Metabolism	15140	LC/MS Pos Early	100000265	2739	209.09207	2922-83-0	161166	141580	C00328	HMDB00684
leucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	60	LC/MS Pos Early	397	2864	132.10191	61-90-5
lysine	Amino Acid	Lysine Metabolism	1301	LC/MS Pos Early	407	2850	147.11281	56-87-1	5962	5747	C00047	HMDB00182
methionine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	1302	LC/MS Pos Early	415	2526	150.05833	63-68-3	6137	5907	C00073	HMDB00696
methionine sulfone	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	44878	LC/MS Pos Early	100004635	1250	182.04816	820-10-0	69961	63154
methionine sulfoxide	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	18374	LC/MS Pos Early	100000039	1272	166.05325	3226-65-1	158980	139840	C02989	HMDB02005
methyl indole-3-acetate	Xenobiotics	Food Component/Plant	1584	LC/MS Pos Early	1104	3380	190.08626	1912-33-0	74706	67279		HMDB29738
methylphosphate	Nucleotide	Purine and Pyrimidine Metabolism	37070	LC/MS Pos Early	100001805	544	112.99983	7023-27-0	13130	12578		HMDB61711
mevalonolactone	Lipid	Mevalonate Metabolism	48118	LC/MS Pos Early	100000772	1375	131.07027	674-26-0	10428	9999		HMDB06024
N,N,N-trimethyl-5-aminovalerate	Amino Acid	Lysine Metabolism	57687	LC/MS Pos Early	100015962	2186	160.13321			34236878
N,N,N-trimethyl-alanylproline betaine (TMAP)	Amino Acid	Urea cycle; Arginine and Proline Metabolism	62947	LC/MS Pos Early	100020217	2470	229.15467
N,N-dimethylalanine	Amino Acid	Alanine and Aspartate Metabolism	63151	LC/MS Pos Early	100020371	1370	118.08626	2812-31-9	5488191	4589713
N-acetyl-1-methylhistidine*	Amino Acid	Histidine Metabolism	43255	LC/MS Pos Early	100004299	2100	212.1028		53859791
N-acetyl-3-methylhistidine*	Amino Acid	Histidine Metabolism	43256	LC/MS Pos Early	100002204	2056	212.10297	37841-04-6	193270	19993498
N-acetyl-aspartyl-glutamate (NAAG)	Amino Acid	Glutamate Metabolism	35665	LC/MS Pos Early	100001612	1035	305.09795	3106-85-2	5255	5065	C12270	HMDB01067
N-acetyl-isoputreanine	Amino Acid	Polyamine Metabolism	62309	LC/MS Pos Early	100020487	2305	203.13902		131802901
N-acetylarginine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	33953	LC/MS Pos Early	100001266	2245	217.12952	155-84-0	67427	60752	C02562	HMDB04620
N-acetylasparagine	Amino Acid	Alanine and Aspartate Metabolism	33942	LC/MS Pos Early	100001257	785	175.07134	4033-40-3	99715	90090		HMDB06028
N-acetylcarnosine	Amino Acid	Histidine Metabolism	43488	LC/MS Pos Early	100004046	2141	269.12444	56353-15-2	9903482	8079136		HMDB12881
N-acetylglucosamine/N-acetylgalactosamine	Carbohydrate	Aminosugar Metabolism	46539	LC/MS Pos Early	100006435	715	222.0972		24139			HMDB00215
N-acetylglucosaminylasparagine	Carbohydrate	Aminosugar Metabolism	48149	LC/MS Pos Early	1215	1212	336.14015	2776-93-4	123826	21403014	C04540	HMDB00489
N-acetylglutamate	Amino Acid	Glutamate Metabolism	15720	LC/MS Pos Early	100000282	1050	190.071	8/3/5817	70914	1266066	C00624	HMDB01138
N-acetylglutamine	Amino Acid	Glutamate Metabolism	33943	LC/MS Pos Early	100001253	845	189.08699	2490-97-3	182230	158492	C02716	HMDB06029
N-acetylhistidine	Amino Acid	Histidine Metabolism	33946	LC/MS Pos Early	100001293	2065	198.08732	39145-52-3	75619	68142	C02997	HMDB32055
N-acetylkynurenine (2)	Amino Acid	Tryptophan Metabolism	48757	LC/MS Pos Early	100006378	2364	251.10264
N-acetylmethionine sulfoxide	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	45428	LC/MS Pos Early	100005463	880	208.06381	108646-71-5	193368	167798
N-acetylproline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	34387	LC/MS Pos Early	100001334	1695	158.08117	1074-79-9	322640	285677
N-acetylputrescine	Amino Acid	Polyamine Metabolism	37496	LC/MS Pos Early	192	2230	131.11789	18233-70-0	122356	109095	C02714	HMDB02064
N-alpha-acetylornithine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	32984	LC/MS Pos Early	100000285	2000	175.10772	8/9/6205	439232	388369	C00437	HMDB03357
N-glycolylneuraminate	Carbohydrate	Aminosugar Metabolism	37123	LC/MS Pos Early	100001491	636	326.10818	1113-83-3	123802	3794850	C03410	HMDB00833
N-methylproline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	37431	LC/MS Pos Early	100001956	1335	130.08626	475-11-6	557	541
N-monomethylarginine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	43586	LC/MS Pos Early	100004488	2845	189.13461	53308-83-1	132862	117259	C03884	HMDB29416
N1-Methyl-2-pyridone-5-carboxamide	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	40469	LC/MS Pos Early	100001468	1250	153.06586	701-44-0	69698	62899	C05842	HMDB04193
N1-Methyl-4-pyridone-3-carboxamide	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	57584	LC/MS Pos Early	100001469	1260	153.06586	769-49-3	440810	389671	C05843	HMDB04194
N1-methyladenosine	Nucleotide	Purine Metabolism, Adenine containing	15650	LC/MS Pos Early	1242	2120	282.11969	15763-06-1	27476	4573813	C02494	HMDB03331
N1-methylinosine	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	48351	LC/MS Pos Early	100001409	1430	283.1037	20245-33-4	65095	513976		HMDB02721
N2,N2-dimethylguanosine	Nucleotide	Purine Metabolism, Guanine containing	35137	LC/MS Pos Early	100001412	2210	312.13025	2140-67-2	92919	83878		HMDB04824
N2-acetyl,N6,N6-dimethyllysine	Amino Acid	Lysine Metabolism	63254	LC/MS Pos Early	100020545	2172	217.15467
N4-acetylcytidine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	35130	LC/MS Pos Early	100001413	1580	286.10337	3768-18-1	107461	96702		HMDB05923
N6,N6,N6-trimethyllysine	Amino Acid	Lysine Metabolism	1498	LC/MS Pos Early	189	2825	189.15976	23284-33-5	440120	140379	C03793	HMDB01325
N6,N6-dimethyllysine	Amino Acid	Lysine Metabolism	62862	LC/MS Pos Early	100020417	2831	175.14411	2259-86-1	193344	167778	C05545	HMDB13287
N6-carboxymethyllysine	Carbohydrate	Advanced Glycation End-product	36713	LC/MS Pos Early	100001768	2500	205.11829	4/3/5746	123800	11217184
N6-methyllysine	Amino Acid	Lysine Metabolism	62860	LC/MS Pos Early	100003415	2831	161.12846	1188-07-4	164795	144469	C02728	HMDB02038
nicotinamide	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	594	LC/MS Pos Early	432	1942	123.05529	98-92-0	936	911	C00153	HMDB01406
nicotinamide N-oxide	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	39582	LC/MS Pos Early	100002763	877	139.05021	1986-81-8	72661	65522		HMDB02730
nicotinamide ribonucleotide (NMN)	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	22152	LC/MS Pos Early	1312	766	335.06388	1094-61-7	14180	13553	C00455	HMDB00229
nicotinamide riboside	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	33013	LC/MS Pos Early	100001310	2040	255.09755	1341-23-7	439924		C03150	HMDB00855
nicotinate ribonucleoside	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	33471	LC/MS Pos Early	100001316	1536	256.08157	2625-49-2	161234	141635	C05841	HMDB06809
ophthalmate	Amino Acid	Glutathione Metabolism	34592	LC/MS Pos Early	100001311	2085	290.13467	495-27-2	7018721	7993181		HMDB05765
ornithine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	1493	LC/MS Pos Early	444	2800	133.09716	3184-13-2	6262	6026	C00077	HMDB03374
pantothenate	Cofactors and Vitamins	Pantothenate and CoA Metabolism	1508	LC/MS Pos Early	1024	1667	220.11795	137-08-6	6613	6361	C00864	HMDB00210
phenylacetylglycine	Peptide	Acetylated Peptides	33945	LC/MS Pos Early	100001275	2317	194.08117	500-98-1	68144	61452	C05598	HMDB00821
phenylalanine	Amino Acid	Phenylalanine Metabolism	64	LC/MS Pos Early	460	2878	166.08626	63-91-2	6140	5910	C00079	HMDB00159
phosphate	Energy	Oxidative Phosphorylation	42109	LC/MS Pos Early	461	576	98.98418	7664-38-2	1061	1032	C00009	HMDB01429
picolinate	Amino Acid	Tryptophan Metabolism	1512	LC/MS Pos Early	1022	910	124.03931	98-98-6	1018	993	C10164	HMDB02243
picolinoylglycine	Lipid	Fatty Acid Metabolism (Acyl Glycine)	63057	LC/MS Pos Early	100021198	1945	181.06077	5616-29-5	11788622	9963296		HMDB59766
pimeloylcarnitine/3-methyladipoylcarnitine (C7-DC)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate)	53224	LC/MS Pos Early	100009407	2773	304.17547
pipecolate	Amino Acid	Lysine Metabolism	1444	LC/MS Pos Early	1025	2200	130.08626	4043-87-2	849	826	C00408	HMDB00070
pro-hydroxy-pro	Amino Acid	Urea cycle; Arginine and Proline Metabolism	35127	LC/MS Pos Early	100001167	2128	229.11829	18684-24-7	11673055	9847785		HMDB06695
proline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	1898	LC/MS Pos Early	480	1603	116.07061	147-85-3	145742	128566	C00148	HMDB00162
prolylglycine	Peptide	Dipeptide	40703	LC/MS Pos Early	100003674	2136	173.09207	2578-57-6	6426709	4932143		HMDB11178
propionylcarnitine (C3)	Lipid	Fatty Acid Metabolism (also BCAA Metabolism)	32452	LC/MS Pos Early	100001162	2590	218.13869	17298-37-2	107738	96904	C03017	HMDB00824
putrescine	Amino Acid	Polyamine Metabolism	1408	LC/MS Pos Early	49	3027	89.10733	110-60-1	1045	13837702	C00134	HMDB01414
pyridoxal	Cofactors and Vitamins	Vitamin B6 Metabolism	1651	LC/MS Pos Early	491	2343	168.06552	65-22-5	1050	1021	C00250	HMDB01545
pyridoxamine	Cofactors and Vitamins	Vitamin B6 Metabolism	2150	LC/MS Pos Early	568	2975	169.09716	58052-48-5	1052	1023	C00534	HMDB01431
pyroglutamine*	Amino Acid	Glutamate Metabolism	46225	LC/MS Pos Early	100001540	1900	129.06586	2353-44-8	134508	118562
quinolinate	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	1899	LC/MS Pos Early	182	845	168.02914	89-00-9	1066	1037	C03722	HMDB00232
S-1-pyrroline-5-carboxylate	Amino Acid	Glutamate Metabolism	42370	LC/MS Pos Early	35	1528	114.05496	2906-39-0	1196	10140206	C04322	HMDB01301
S-methylcysteine sulfoxide	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	43378	LC/MS Pos Early	100002927	900	152.03759	6853-87-8	82142	74136		HMDB29432
S-methylmethionine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	38127	LC/MS Pos Early	100002183	2555	164.07398	12/7/3493	458	8351775	C05319	HMDB38670
sarcosine	Amino Acid	Glycine, Serine and Threonine Metabolism	1516	LC/MS Pos Early	1023	1280	90.05496	107-97-1	1088	1057	C00213	HMDB00271
serine	Amino Acid	Glycine, Serine and Threonine Metabolism	1648	LC/MS Pos Early	503	1239	106.04987	56-45-1	5951	5736	C00065	HMDB00187
serotonin	Amino Acid	Tryptophan Metabolism	2342	LC/MS Pos Early	504	2550	177.10224	153-98-0	5202	5013	C00780	HMDB00259
spermidine	Amino Acid	Polyamine Metabolism	485	LC/MS Pos Early	50	3355	146.16518	124-20-9	1102	1071	C00315	HMDB01257
spermine	Amino Acid	Polyamine Metabolism	603	LC/MS Pos Early	507	3350	203.22303	71-44-3	1103	1072	C00750	HMDB01256
stachydrine	Xenobiotics	Food Component/Plant	34384	LC/MS Pos Early	100001296	1440	144.10191	4136-37-2	115244	103115	C10172	HMDB04827
succinylcarnitine (C4-DC)	Energy	TCA Cycle	37058	LC/MS Pos Early	100001948	2291	262.12852	256928-74-2	71464481	28639166		HMDB61717
taurocyamine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	35117	LC/MS Pos Early	100001418	710	168.04374	543-18-0	68340	61635	C01959	HMDB03584
thiamin (Vitamin B1)	Cofactors and Vitamins	Thiamine Metabolism	5341	LC/MS Pos Early	873	3050	265.11176	59-43-8	1130		C00378	HMDB00235
thiamin monophosphate	Cofactors and Vitamins	Thiamine Metabolism	15798	LC/MS Pos Early	523	2378	345.07809	532-40-1	3382778	2627905	C01081	HMDB02666
thioproline	Xenobiotics	Chemical	53231	LC/MS Pos Early	100009232	1250	134.02703	34592-47-4	93176	84120
threonine	Amino Acid	Glycine, Serine and Threonine Metabolism	1284	LC/MS Pos Early	564	1514	120.06552	72-19-5	6288	6051	C00188	HMDB00167
tigloylglycine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	1598	LC/MS Pos Early	1161	1926	158.08117	35842-45-6	6441567	4945715		HMDB00959
tiglylcarnitine (C5:1-DC)	Amino Acid	Leucine, Isoleucine and Valine Metabolism	35428	LC/MS Pos Early	100001597	2962	244.15434	64191-86-2	22833596	17216200		HMDB02366
trans-4-hydroxyproline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	32306	LC/MS Pos Early	1001	1064	132.06552	51-35-4	5810	5605	C01157	HMDB00725
trans-urocanate	Amino Acid	Histidine Metabolism	607	LC/MS Pos Early	537	2285	139.05021	104-98-3	736715	643824	C00785	HMDB00301
trigonelline (N'-methylnicotinate)	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	32401	LC/MS Pos Early	100001092	1388	138.05496	535-83-1	5570	5369	C01004	HMDB00875
trimethylamine N-oxide	Lipid	Phospholipid Metabolism	40406	LC/MS Pos Early	100003397	2100	76.07569	1184-78-7	1145	1113	C01104	HMDB00925
tryptophan	Amino Acid	Tryptophan Metabolism	54	LC/MS Pos Early	565	2986	205.09716	73-22-3	6305	6066	C00078	HMDB00929
tyrosine	Amino Acid	Tyrosine Metabolism	1299	LC/MS Pos Early	815	2430	182.08117	60-18-4	6057	5833	C00082	HMDB00158
uracil	Nucleotide	Pyrimidine Metabolism, Uracil containing	605	LC/MS Pos Early	825	827	113.03456	66-22-8	1174	1141	C00106	HMDB00300
urea	Amino Acid	Urea cycle; Arginine and Proline Metabolism	1670	LC/MS Pos Early	533	700	121.07201	57-13-6	1176	1143	C00086	HMDB00294
uridine 5'-monophosphate (UMP)	Nucleotide	Pyrimidine Metabolism, Uracil containing	2856	LC/MS Pos Early	869	590	325.04315	3387-36-8	6030	1399139	C00105	HMDB00288
valine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	1649	LC/MS Pos Early	566	2479	118.08626	72-18-4	6287	6050	C00183	HMDB00883
valylglycine	Peptide	Dipeptide	40475	LC/MS Pos Early	100003641	2444	175.10772	686-43-1	136487	120256		HMDB29127
xanthurenate	Amino Acid	Tryptophan Metabolism	15679	LC/MS Pos Early	100000015	2236	206.04479	59-007	5699	5497	C02470	HMDB00881
METABOLITES_END
#END