#METABOLOMICS WORKBENCH zuo_MUSC_20230803_094635 DATATRACK_ID:4200 STUDY_ID:ST002809 ANALYSIS_ID:AN004566 PROJECT_ID:PR001756
VERSION             	1
CREATED_ON             	August 7, 2023, 1:13 pm
#PROJECT
PR:PROJECT_TITLE                 	Role of cilia in mitochondrial function
PR:PROJECT_SUMMARY               	Autosomal dominant polycystic kidney disease (ADPKD), the most common
PR:PROJECT_SUMMARY               	potentially lethal genetic disease in humans and the fourth leading cause of
PR:PROJECT_SUMMARY               	kidney disease, exhibits features of both a ciliary and metabolic disorder. Our
PR:PROJECT_SUMMARY               	previous research revealed that cells overexpressing Exoc5 with elongated cilia
PR:PROJECT_SUMMARY               	demonstrate enhanced recovery from oxidative stress. To investigate the
PR:PROJECT_SUMMARY               	connection between primary cilia and metabolism, we conducted an unbiased
PR:PROJECT_SUMMARY               	metabolomics screen. Global metabolic profiling was performed on canine MDCK
PR:PROJECT_SUMMARY               	cells (Control, Exoc5 ciliary targeting sequence mutation (CTS-mut), Exoc5
PR:PROJECT_SUMMARY               	knockdown (KD), Exoc5 overexpression (OE)) and murine cells (Ift88 knockout
PR:PROJECT_SUMMARY               	(KO), Ift88 rescue). Knockdown (KD) or ciliary targeting sequence mutation
PR:PROJECT_SUMMARY               	(CTS-mut) in Exoc5, a central exocyst component, resulted in cilia loss.
PR:PROJECT_SUMMARY               	Similarly, Ift88 knockout (KO) resulted in cilia loss. For each experimental
PR:PROJECT_SUMMARY               	group, we cultivated six independent replicates of Exoc5 OE, KD, CTS-mut, and
PR:PROJECT_SUMMARY               	control MDCK cells, as well as six independent replicates of murine Ift88 KO and
PR:PROJECT_SUMMARY               	rescue cells. Cell pellets were obtained from the cultures, and we analyzed the
PR:PROJECT_SUMMARY               	global metabolic profiles for all 36 cell pellets. The most significant findings
PR:PROJECT_SUMMARY               	from the metabolomics screen indicated defects in tryptophan metabolism. This
PR:PROJECT_SUMMARY               	discovery suggests a potential link between primary cilia function and
PR:PROJECT_SUMMARY               	tryptophan-related metabolic pathways. Further exploration of these findings may
PR:PROJECT_SUMMARY               	shed light on the underlying mechanisms and implications for ADPKD pathogenesis
PR:PROJECT_SUMMARY               	and metabolic disturbances.
PR:INSTITUTE                     	Medical University of South Carolina
PR:DEPARTMENT                    	Medicine
PR:LAST_NAME                     	Lipschutz
PR:FIRST_NAME                    	Josh
PR:ADDRESS                       	96 Jonathan Lucas St, Charleston, SC 29425
PR:EMAIL                         	lipschut@musc.edu
PR:PHONE                         	843-792-7659
#STUDY
ST:STUDY_TITLE                   	Role of cilia in mitochondrial function
ST:STUDY_TYPE                    	cultured cells
ST:STUDY_SUMMARY                 	Autosomal dominant polycystic kidney disease (ADPKD), the most common
ST:STUDY_SUMMARY                 	potentially lethal genetic disease in humans and the fourth leading cause of
ST:STUDY_SUMMARY                 	kidney disease, exhibits features of both a ciliary and metabolic disorder. Our
ST:STUDY_SUMMARY                 	previous research revealed that cells overexpressing Exoc5 with elongated cilia
ST:STUDY_SUMMARY                 	demonstrate enhanced recovery from oxidative stress. To investigate the
ST:STUDY_SUMMARY                 	connection between primary cilia and metabolism, we conducted an unbiased
ST:STUDY_SUMMARY                 	metabolomics screen. Global metabolic profiling was performed on canine MDCK
ST:STUDY_SUMMARY                 	cells (Control, Exoc5 ciliary targeting sequence mutation (CTS-mut), Exoc5
ST:STUDY_SUMMARY                 	knockdown (KD), Exoc5 overexpression (OE)) and murine cells (Ift88 knockout
ST:STUDY_SUMMARY                 	(KO), Ift88 rescue). Knockdown (KD) or ciliary targeting sequence mutation
ST:STUDY_SUMMARY                 	(CTS-mut) in Exoc5, a central exocyst component, resulted in cilia loss.
ST:STUDY_SUMMARY                 	Similarly, Ift88 knockout (KO) resulted in cilia loss. For each experimental
ST:STUDY_SUMMARY                 	group, we cultivated six independent replicates of Exoc5 OE, KD, CTS-mut, and
ST:STUDY_SUMMARY                 	control MDCK cells, as well as six independent replicates of murine Ift88 KO and
ST:STUDY_SUMMARY                 	rescue cells. Cell pellets were obtained from the cultures, and we analyzed the
ST:STUDY_SUMMARY                 	global metabolic profiles for all 36 cell pellets. The most significant findings
ST:STUDY_SUMMARY                 	from the metabolomics screen indicated defects in tryptophan metabolism. This
ST:STUDY_SUMMARY                 	discovery suggests a potential link between primary cilia function and
ST:STUDY_SUMMARY                 	tryptophan-related metabolic pathways. Further exploration of these findings may
ST:STUDY_SUMMARY                 	shed light on the underlying mechanisms and implications for ADPKD pathogenesis
ST:STUDY_SUMMARY                 	and metabolic disturbances.
ST:INSTITUTE                     	Medical University of South Carolina
ST:DEPARTMENT                    	Medicine
ST:LAST_NAME                     	Lipschutz
ST:FIRST_NAME                    	Josh
ST:ADDRESS                       	96 Jonathan Lucas St, Charleston, SC 29425
ST:EMAIL                         	lipschut@musc.edu
ST:PHONE                         	8437927659
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mouse/canine
SU:TAXONOMY_ID                   	9606
#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           	-	MUSC-00277	Genotype:EXOC5_KO	Description=Exoc5 ciliary targeting sequence point mutant MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00278	Genotype:EXOC5_KO	Description=Exoc5 ciliary targeting sequence point mutant MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00279	Genotype:EXOC5_KO	Description=Exoc5 ciliary targeting sequence point mutant MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00280	Genotype:EXOC5_KO	Description=Exoc5 ciliary targeting sequence point mutant MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00281	Genotype:EXOC5_KO	Description=Exoc5 ciliary targeting sequence point mutant MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00282	Genotype:EXOC5_KO	Description=Exoc5 ciliary targeting sequence point mutant MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00283	Genotype:EXOC5_KD	Description=Exoc5 knockdown MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00284	Genotype:EXOC5_KD	Description=Exoc5 knockdown MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00285	Genotype:EXOC5_KD	Description=Exoc5 knockdown MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00286	Genotype:EXOC5_KD	Description=Exoc5 knockdown MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00287	Genotype:EXOC5_KD	Description=Exoc5 knockdown MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00288	Genotype:EXOC5_KD	Description=Exoc5 knockdown MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00289	Genotype:EXOC5_OE	Description=Exoc5 overexpressing MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00290	Genotype:EXOC5_OE	Description=Exoc5 overexpressing MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00291	Genotype:EXOC5_OE	Description=Exoc5 overexpressing MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00292	Genotype:EXOC5_OE	Description=Exoc5 overexpressing MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00293	Genotype:EXOC5_OE	Description=Exoc5 overexpressing MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00294	Genotype:EXOC5_OE	Description=Exoc5 overexpressing MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00295	Genotype:WT	Description=MDCK wild-type control cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00296	Genotype:WT	Description=MDCK wild-type control cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00297	Genotype:WT	Description=MDCK wild-type control cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00298	Genotype:WT	Description=MDCK wild-type control cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00299	Genotype:WT	Description=MDCK wild-type control cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00300	Genotype:WT	Description=MDCK wild-type control cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00301	Genotype:IFT88_KO	Description=Intraflagellar transport protein 88 (Ift88) null mouse cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00302	Genotype:IFT88_KO	Description=Intraflagellar transport protein 88 (Ift88) null mouse cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00303	Genotype:IFT88_KO	Description=Intraflagellar transport protein 88 (Ift88) null mouse cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00304	Genotype:IFT88_KO	Description=Intraflagellar transport protein 88 (Ift88) null mouse cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00305	Genotype:IFT88_KO	Description=Intraflagellar transport protein 88 (Ift88) null mouse cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00306	Genotype:IFT88_KO	Description=Intraflagellar transport protein 88 (Ift88) null mouse cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00307	Genotype:IFT88_KO_WT	Description=Ift88 rescue mouse cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00308	Genotype:IFT88_KO_WT	Description=Ift88 rescue mouse cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00309	Genotype:IFT88_KO_WT	Description=Ift88 rescue mouse cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00310	Genotype:IFT88_KO_WT	Description=Ift88 rescue mouse cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00311	Genotype:IFT88_KO_WT	Description=Ift88 rescue mouse cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00312	Genotype:IFT88_KO_WT	Description=Ift88 rescue mouse cells
#COLLECTION
CO:COLLECTION_SUMMARY            	Six independent replicates of Exoc5 OE, KD, CTS-mut, and control MDCK cells were
CO:COLLECTION_SUMMARY            	grown in cell culture in 15 cm dishes. The cells were then washed in PBS,
CO:COLLECTION_SUMMARY            	scraped, and centrifuged to a pellet and snap frozen in liquid nitrogen.
CO:COLLECTION_SUMMARY            	Similarly six independent replicates of murine Ift88 KO and rescue cells were
CO:COLLECTION_SUMMARY            	grown in cell culture, washed with PBS, scraped, centrifuged to a pellet and
CO:COLLECTION_SUMMARY            	snap frozen in liquid nitrogen.
CO:SAMPLE_TYPE                   	Cultured kidney cells
#TREATMENT
TR:TREATMENT_SUMMARY             	No treatment
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Samples were thawed on ice prior to extraction. Samples were prepared using the
SP:SAMPLEPREP_SUMMARY            	automated MicroLab STAR® system from Hamilton Company. Several recovery
SP:SAMPLEPREP_SUMMARY            	standards were added prior to the first step in the extraction process for QC
SP:SAMPLEPREP_SUMMARY            	purposes. In order to dissociate small molecules bound to or trapped in
SP:SAMPLEPREP_SUMMARY            	proteins, lysate was precipitated with methanol under vigorous shaking for 2 min
SP:SAMPLEPREP_SUMMARY            	(Glen Mills GenoGrinder 2000) followed by centrifugation. The resulting extract
SP:SAMPLEPREP_SUMMARY            	was divided into multiple fractions: two for analysis by two separate reverse
SP:SAMPLEPREP_SUMMARY            	phase (RP)/UPLC-MS/MS methods with positive ion mode electrospray ionization
SP:SAMPLEPREP_SUMMARY            	(ESI), one for analysis by RP/UPLC-MS/MS with negative ion mode ESI, one for
SP:SAMPLEPREP_SUMMARY            	analysis by HILIC/UPLC-MS/MS with negative ion mode ESI, and remaining fractions
SP:SAMPLEPREP_SUMMARY            	reserved for backup. Samples were dried under warm nitrogen to remove the
SP:SAMPLEPREP_SUMMARY            	organic solvent. The sample extracts were stored sealed at -80oC if not analyzed
SP:SAMPLEPREP_SUMMARY            	immediately.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Low pH polar
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                     	0.1% formic acid and 0.05% PFPA in water, pH ~2.5
CH:SOLVENT_B                     	0.1% formic acid and 0.05% PFPA in methanol, pH ~2.5
CH:FLOW_GRADIENT                 	Linear gradient from 5% B to 80% B over 3.35 minutes.
CH:FLOW_RATE                     	0.35 mL/min
CH:COLUMN_TEMPERATURE            	65
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Proprietary analytical software for integration and peak picking (Metabolon). Normalized raw
MS:MS_COMMENTS                   	area counts for each sample are normalized by Bradford protein concentration.
MS:MS_COMMENTS                   	Each metabolite is then rescaled to set the median equal to 1. Lastly, missing
MS:MS_COMMENTS                   	values are imputed with the minimum.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Normalized/scaled raw area counts
MS_METABOLITE_DATA_START
Samples	MUSC-00277	MUSC-00278	MUSC-00279	MUSC-00280	MUSC-00281	MUSC-00282	MUSC-00283	MUSC-00284	MUSC-00285	MUSC-00286	MUSC-00287	MUSC-00288	MUSC-00289	MUSC-00290	MUSC-00291	MUSC-00292	MUSC-00293	MUSC-00294	MUSC-00295	MUSC-00296	MUSC-00297	MUSC-00298	MUSC-00299	MUSC-00300	MUSC-00301	MUSC-00302	MUSC-00303	MUSC-00304	MUSC-00305	MUSC-00306	MUSC-00307	MUSC-00308	MUSC-00309	MUSC-00310	MUSC-00311	MUSC-00312
Factors	Genotype:EXOC5_KO	Genotype:EXOC5_KO	Genotype:EXOC5_KO	Genotype:EXOC5_KO	Genotype:EXOC5_KO	Genotype:EXOC5_KO	Genotype:EXOC5_KD	Genotype:EXOC5_KD	Genotype:EXOC5_KD	Genotype:EXOC5_KD	Genotype:EXOC5_KD	Genotype:EXOC5_KD	Genotype:EXOC5_OE	Genotype:EXOC5_OE	Genotype:EXOC5_OE	Genotype:EXOC5_OE	Genotype:EXOC5_OE	Genotype:EXOC5_OE	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:IFT88_KO	Genotype:IFT88_KO	Genotype:IFT88_KO	Genotype:IFT88_KO	Genotype:IFT88_KO	Genotype:IFT88_KO	Genotype:IFT88_KO_WT	Genotype:IFT88_KO_WT	Genotype:IFT88_KO_WT	Genotype:IFT88_KO_WT	Genotype:IFT88_KO_WT	Genotype:IFT88_KO_WT
(N(1) + N(8))-acetylspermidine	5.2449	5.2646	4.2785	4.4147	4.4941	5.7822	0.4382	0.4382	0.4382	0.4382	0.4382	0.4382	1.6105	1.3419	0.7412	0.7723	0.8218	1.0788	0.9212	0.5732	0.4382	0.7034	0.6254	0.6269	1.4054	1.007	1.0417	0.5527	1.0996	0.8779	0.993	0.9336	0.9654	0.81	1.2851	1.4746
(R)-3-hydroxybutyrylcarnitine	4.7647	3.3147	4.4898	3.8718	3.457	5.4652	0.969	0.713	0.2717	0.531	0.5475	0.5428	1.9609	1.4885	1.031	0.4041	0.8718	1.0811	1.1077	0.2717	0.2845	0.7082	0.8301	0.2717												
(S)-3-hydroxybutyrylcarnitine	1.8044	2.3015	2.1641	1.6268	1.7322	2.626	0.9359	0.7843	0.5031	0.7692	0.4745	0.4973	2.2681	2.0656	1.2081	1.2783	1.0641	1.4545	0.8627	0.5166	0.4895	0.5291	0.653	0.4864	0.6843	0.8194	0.828	0.7038	0.7858	0.6123	1.6519	1.3614	1.2866	1.2703	1.172	1.4057
1-methyl-4-imidazoleacetate	1.0891	1.1106	1.3187	1.382	1.1445	1.5678	0.7085	0.8108	0.8897	0.8041	0.55	0.4531	1.5648	0.9241	1.0641	0.8184	0.5175	1.0053	0.9087	1.0846	0.9947	1.0357	0.8377	1.2722	1.1945	0.9689	0.8441	0.8503	0.9792	1.0208	0.9315	1.1875	1.3409	0.9242	1.2967	1.1204
1-methyl-5-imidazoleacetate	3.8587	4.0051	4.7434	4.4904	3.9473	5.5577	1.2188	1.0777	0.6066	0.7179	0.7421	0.5892	1.5721	1.1441	0.9465	0.8481	0.9131	1.1541	1.0471	0.8509	0.7845	0.9529	0.7643	0.9482	1.2287	1.1578	1.1779	1.0443	1.2458	1.1278	0.8698	0.7749	0.8208	0.8477	0.8319	0.9557
1-methyl-5-imidazolelactate	2.9247	3.1121	3.0951	3.4036	3.4027	4.4834	1.1561	1.0358	0.5636	0.7457	0.6775	0.6593	1.6157	1.2856	0.9459	0.8827	0.841	1.143	1.2214	0.853	0.745	0.9642	0.8929	0.9312												
1-methyladenine	1	1.3853	1.2594	1.7942	1.4033	1.7071	0.5483	0.5483	0.5898	0.7882	0.5483	0.5483	1.0192	1.4908	0.5483	0.8216	1.0588	0.7912	0.5483	0.8449	0.5483	0.6119	0.5483	0.9979												
1-methyladenosine	1.3646	1.4706	1.5218	1.5087	1.4421	2.0125	0.6268	0.5575	0.436	0.5842	0.4506	0.4335	1.7181	1.5502	1.2399	1.068	1.031	1.2287	0.969	0.6841	0.7092	0.8096	0.7171	0.7457	1.1289	1.1128	1.0257	0.9743	1.1299	1.2165	0.8845	0.7618	0.8344	0.8347	0.9421	1.0669
1-methylhistidine	4.142	3.8837	4.1076	0.8862	0.1931	2.8801	0.3056	0.453	0.1931	0.1931	0.2132	0.1931	2.7194	2.5618	1.8773	1.1336	1.079	1.698	0.921	0.1931	0.428	0.6536	0.7588	0.6586	0.4342	0.6425	0.659	1.2647	1.1388	0.4342	1.9207	0.4342	1.2101	1.4146	0.8612	0.8107
1-methylnicotinamide																									1.2873	1.187	1.001	0.8407	1.1249	1.0153	0.969	0.7747	0.8496	0.7802	0.999	1.1132
2-aminoadipate	5.8412	5.3151	2.7164	5.648	5.9162	7.4385	0.5336	0.517	0.7021	0.8866	0.3572	0.3495	1.5128	3.6453	0.995	2.4057	2.0958	1.1183	0.5537	1.005	0.8085	0.4833	0.4548	0.4208												
2'-deoxyadenosine	0.8875	0.9132	1.0025	1.0054	0.9018	1.3312	2.4588	2.1378	1.6347	2.0948	2.2914	1.9936	1.7258	1.2626	0.9804	0.9191	0.9721	0.9975	0.8655	0.8055	1.0221	0.7526	0.6639	0.734												
2'-deoxyadenosine 5'-monophosphate	1.7775	1.4681	1.7138	1.7143	1.5241	2.1306	1.2225	0.9225	1.026	1.0865	1.0142	0.8418	1.2123	1.3393	0.8519	0.8036	0.9139	0.9858	0.7579	0.7482	0.7491	0.6711	0.669	0.667	0.7946	0.7206	0.7711	1.133	0.8489	1.0356	1.502	1.3092	1.4267	1.3058	0.6136	0.9644
2'-deoxycytidine	0.9006	0.8921	1.0699	0.9998	1.0909	1.6554	1.8005	1.6708	0.8465	1.1744	1.1938	1.3071	1.4328	1.3659	1.0063	0.8184	0.7583	0.9148	0.5965	1.0002	0.967	0.7961	0.4264	0.6945	1.0748	0.9033	0.9732	1.0824	1.1283	1.1631	0.7367	0.6525	0.7613	0.6571	1.0268	1.0724
2-hydroxyglutarate	1.8066	1.7799	2.0189	1.6686	1.6594	2.3852	1.0099	1.2781	0.6402	0.9901	0.916	0.7091	1.5549	1.2386	1.3062	0.9244	1.2259	0.8588	0.9429	0.5501	0.7353	0.6124	0.7047	0.6901	1.2858	0.7865	0.9947	0.8093	0.9266	0.7463	1.1418	1.0053	0.9105	1.0908	1.2278	1.3178
2-methylbutyrylcarnitine (C5)	1.4987	1.6421	1.6434	1.758	1.5063	2.2143	0.4291	0.4865	0.4195	0.4018	0.3287	0.2785	2.2489	2.4377	1.5243	1.6549	1.366	1.5593	0.6042	0.634	0.549	0.5076	0.488	0.5588	0.4508	0.4317	0.5662	0.3817	0.2948	0.235	2.0328	1.9646	1.5592	1.4519	1.6113	1.4338
2'-O-methylcytidine	1.2724	0.8486	1.1337	1.4202	1.012	1.4928	0.6413	0.6091	0.4266	0.4266	0.4574	0.4266	1.5156	1.2394	1.043	1.209	0.8985	1.3892	1.1587	0.635	0.9706	0.988	0.8909	0.8981	1.3634	1.2011	1.0268	0.9732	1.041	1.443	0.9692	0.9413	0.8327	0.8295	1.0609	0.8552
2-oxoarginine*	0.3874	0.4867	0.2125	0.4309	0.451	0.5744	3.7495	4.5619	2.2355	1.5292	2.9661	2.4881	0.4515	0.6944	0.4728	0.3519	0.4808	0.5304	1.5723	1.6089	1.603	1.3449	1.3056	1.5183	1.1865	1.385	1	1.1948	1.3461	1.1303	0.9196	0.6987	0.7285	0.6089	0.8032	0.6089
3-amino-2-piperidone	0.9738	0.9153	1.0391	0.9589	1.0017	1.2527	1.0058	1.0775	0.8166	0.9158	0.9366	0.9903	1.0232	1.0945	0.7998	0.8018	0.8884	1.7228	1.0716	1.0812	1.1102	0.9983	0.9067	1.0796	0.9437	1.02	0.765	0.7495	0.8813	0.8624	1.097	0.98	1.1875	1.1246	1.2696	1.1612
3-aminoisobutyrate	6.2297	6.1093	5.8685	6.9856	6.5486	8.299	0.6488	0.7629	0.668	0.7085	0.406	0.5705	0.8221	1.3927	0.8839	1.0624	0.607	1.0159	1.5042	0.9264	0.9841	1.14	0.7094	1.0811	0.9952	1.0048	0.9951	1.4026	0.6734	1.7326	0.7305	1.0254	0.7467	0.6587	1.8111	2.0525
3-formylindole	0.9547	0.8794	0.845	0.8457	0.7633	1.2884	0.2412	0.2783	0.2107	0.2805	0.1525	0.286	1.6447	1.4935	1.2302	1.3337	1.1725	1.1916	1.259	1.0225	1.0687	0.9781	1.0219	1.235	0.6042	0.5705	0.6545	0.5978	0.7049	0.8774	1.5723	1.4228	1.4082	1.2739	1.3941	1.1226
3-hydroxyhexanoylcarnitine (1)	1.3862	0.7553	1.2044	1.0682	0.9476	1.1655	1.0754	0.7006	0.927	1	0.6751	0.723	1.5477	1.0029	1.1313	0.6751	0.8623	1.4342	0.6751	0.6751	0.6751	0.6751	0.9182	0.757	0.5465	0.8858	0.8286	0.6164	0.7627	0.8767	1.2322	1.1142	1.2565	1.3299	1.2059	1.7394
3-methoxytyrosine	1.0068	1.7996	1.0375	0.698	0.2625	0.2625	0.2625	0.2625	0.2625	0.2625	0.2625	0.2625	0.2625	0.9932	0.2625	0.2625	0.2625	0.2625	0.2625	0.2625	0.2625	0.2625	0.2625	0.2625												
3-methylcytidine																									0.9553	0.8677	0.8725	0.9902	0.9947	0.8364	1.0855	1.0053	1.2743	1.1148	1.3104	1.5157
3-methylhistidine	4.162	3.6474	2.9814	2.7326	1.0669	1.077	0.6183	0.9331	0.4725	0.6077	0.6977	0.6233	2.1257	2.0447	1.5828	1.3169	1.4699	1.7036	0.8183	0.1943	0.6924	0.6166	0.7911	0.8924	0.981	0.9031	1.0006	1.0572	1.2689	1.024	1.5056	0.8829	0.9433	1.0375	0.9151	0.9994
3-phosphoglycerate	0.0096	0.0165	0.0138	0.0099	0.0101	0.0188	1.4146	1.47	1.2169	1.2237	1.2027	1.1873	1.8468	1.2534	1.1149	1.0274	0.9726	1.1115	0.6851	0.9352	1.2443	0.8468	0.5403	0.8922	0.7388	0.239	0.3736	0.4721	0.2531	0.6646	1.7486	1.398	1.4095	1.2612	1.6442	1.8263
3-phosphoserine																									1.2883	0.4681	0.9113	1.0114	0.5184	0.9886	1.1516	0.9538	1.0125	1.058	0.704	1.0292
3-ureidopropionate	2.623	2.7442	2.9505	2.7808	2.8019	3.5648	0.9738	0.9753	0.6454	0.6701	0.8382	0.6878	0.6907	0.5742	0.4582	0.5042	0.5123	0.6756	1.1557	1.2893	1.1379	1.2162	1.0247	1.2559												
4-acetamidobutanoate	1.3972	1.4419	0.8316	1.1538	1.5006	2.088	1.1381	0.7256	0.8897	0.7547	1.2939	0.7742	0.9787	1.0032	0.9168	0.9968	0.9692	1.1026	0.9834	1.1801	1.0481	0.6914	0.7402	1.0449	1.1649	0.8107	0.9047	0.9377	0.897	0.954	1.0886	1.0968	1.0512	0.9239	1.046	1.3438
4-guanidinobutanoate	2.2621	2.1477	2.8346	2.5904	2.4379	3.3253	1.0166	1.137	0.5491	0.6354	0.8615	0.7881	0.7887	0.6197	0.445	0.3985	0.4554	0.4019	1.098	1.1242	0.9391	1.187	0.9834	1.1995	1.7629	1.7527	1.547	1.1393	1.6643	1.5766	0.8607	0.8076	0.6566	0.8409	0.7369	0.7446
4-hydroxyglutamate	3.7405	3.0099	3.7599	3.21	3.0737	4.3076	0.4181	0.3458	0.2717	0.384	0.1987	0.2406	1.8011	1.8299	1.2185	1.1054	1.0529	1.2912	0.9471	0.724	0.7218	0.8367	0.7449	0.7768												
4-imidazoleacetate	3.8218	4.3339	4.7129	4.732	4.2732	5.5243	1.2846	1.0584	0.4699	0.5687	0.7009	0.8605	1.0946	1.5446	0.6286	0.8478	0.7269	1.5044	0.9416	0.8324	0.7241	0.9379	0.7316	1.2126	0.8607	0.7333	1.1496	0.735	0.8383	0.9133	1.208	1.5569	1	1.4664	1.7106	0.7333
5'- GMP	1.6455	1.4269	1.7839	1.4497	1.294	1.6561	0.984	0.9322	0.771	0.9032	0.8589	0.7967	1.5735	1.3675	1.0989	1.016	0.9337	1.1305	1.0713	0.7598	0.7741	0.8553	0.8705	0.9614	1.0405	1.1221	0.9984	1.0341	1.0693	1.0016	1.062	0.8333	0.8857	0.8454	0.8592	0.9309
5-(2-Hydroxyethyl)-4-methylthiazole	4.8618	3.9027	3.8856	3.1405	2.9367	4.3063	0.2221	0.2221	0.2866	0.249	0.2221	0.2221	0.2221	1.3303	0.2221	0.6697	0.4771	0.2221	0.2221	0.5414	0.4028	0.2221	0.2221	0.2221												
5-(galactosylhydroxy)-L-lysine	0.8967	0.7598	0.9235	0.6865	0.686	1.0478	0.9046	1.3056	0.8139	0.9323	0.9431	1.1979	1.1939	1.1306	0.8752	0.916	1.0117	1.2219	1.2037	1.1577	1.1878	1.1657	0.9883	1.2243	1.0662	1.0435	0.9939	1.0061	1.1257	0.7877	0.8044	0.7085	0.7639	0.7981	1.0917	1.1627
5,6-dihydrothymine	2.4704	2.1519	2.92	2.4801	1.9632	2.9341	1.0755	1.1446	0.783	0.563	0.5316	0.7723	1.196	0.7596	0.8174	0.6728	0.5667	0.9475	1.4306	0.5655	0.7688	1.0234	0.9766	1.1374												
5,6-dihydrouridine	0.9938	1.1062	0.8452	0.7902	0.8373	1.2351	0.7945	0.6612	0.5385	0.5385	0.5385	0.6415	1.7354	1.216	1.02	1.1312	1.0419	1.1672	1.2127	1.0062	0.9518	0.9369	0.862	1.3942	1.3024	1.0556	1	0.844	1.0697	1.3173	0.6159	0.5469	0.6193	0.5469	0.8742	1.0302
5-aminovalerate	1.5857	2.0311	1.9184	1.8671	1.774	0.2112	0.2112	0.2112	0.2112	0.2112	0.2112	0.2112	0.8685	0.5526	1	0.2112	0.5531	0.5308	1.3732	0.2263	0.2112	1.0878	0.2112	0.393	1.1133	1.0172	0.6444	0.9281	0.8374	1.0358	0.9828	1.1624	1.1828	0.6888	0.5042	1.152
5-hydroxylysine	1.3511	1.2	1.2277	1.2779	1.0916	1.3705	0.9497	1.1218	0.7566	1.0474	0.92	0.9718	0.8225	0.9783	0.7264	0.7467	0.8404	1.0152	1.0158	0.8247	0.9848	1.0164	0.8019	1.0321	1.108	1.0014	0.7436	0.8069	1.056	1.0331	1.0849	0.8449	0.9986	0.8206	0.7884	1.1479
5-methylcytidine	2.5188	2.0243	1.9802	2.0577	1.7614	2.4286	0.4029	0.578	0.4298	0.5623	0.3827	0.401	1.3576	1.3289	0.9078	1.1358	1.0867	1.3087	1.1626	0.8009	0.8223	0.9133	0.9046	0.8707	1.2459	1.1284	1.073	0.9579	1.0421	1.2267	1.0471	0.9488	0.8848	0.7981	0.7719	0.8386
5-methylcytosine	2.4692	2.1347	2.131	2.1293	1.8583	2.6286	0.459	0.459	0.459	0.459	0.459	0.459	0.8942	1.2884	0.9918	0.9616	0.7567	0.459	0.9117	1.0898	0.459	0.9943	0.9049	1												
5-methylnorleucine	1.7806	1.94	1.6201	1.7017	1.9145	2.4939	0.9401	1.0042	0.674	0.818	0.9958	0.7614	1.6604	1.9632	1.0843	1.0884	0.9035	1.5823	0.8714	0.8944	0.9363	0.7513	0.6055	0.6748												
5-methylthioadenosine (MTA)	2.5663	2.1153	2.4531	2.1857	1.9867	2.8295	0.9087	0.962	0.6872	0.7101	0.6044	0.7129	1.3029	1.416	0.9138	0.8971	1.1148	1.2009	1.1102	0.9058	0.9259	0.9121	0.8344	1.038	0.9951	0.9527	1.0606	0.7503	0.8726	0.8746	1.0403	0.9629	1.0464	1.0049	1.3469	1.4606
6-oxopiperidine-2-carboxylate	1.0878	1.2469	0.8671	1.1519	1	1.0833	1.3614	0.483	0.5224	0.4595	0.4595	0.9511	0.81	2.232	0.4595	0.9252	0.97	1.5849	1.1922	0.4595	0.4595	0.9161	0.4595	1.0409												
7-methylguanine	2.9753	3.037	2.8585	3.554	3.4082	4.3933	0.4293	0.4348	0.3046	0.3081	0.3046	0.3499	1.1625	1.2882	0.7604	0.9212	0.7729	1.1175	1.1181	1	0.9867	0.798	0.7495	1.0234	1.5584	1.1757	1.3196	0.9958	1.1345	1.6127	1.0042	0.8581	0.9244	0.9304	0.8377	0.9063
acetylcarnitine (C2)	4.0518	2.6815	2.1303	1.8614	1.8809	2.5747	0.4327	0.3938	0.3669	0.5062	0.2438	0.23	1.1049	1.3485	0.8067	0.9865	0.9933	1.1731	1.2796	0.85	0.6174	1.0067	1.0843	0.98	0.9749	0.9741	1.0719	0.8013	0.9035	0.995	1.0931	1.0654	0.9709	1.005	1.4016	1.3349
adenine	1.0446	1.3619	1.308	1.1508	0.9982	1.3889	1.5766	1.609	0.4999	1.0018	0.9104	0.9681	1.6029	1.0996	0.9278	0.8592	1.127	1.4418	0.8644	0.5759	0.6091	0.7489	0.7712	0.6595	0.719	0.8116	0.9337	0.859	0.9985	0.9833	1.392	1.0015	1.2746	1.6415	1.3582	1.1393
adenosine	0.6085	0.7282	0.7079	0.7164	0.7316	0.7936	1.6949	2.1421	1.3073	1.6427	1.7264	1.6153	1.8887	1.3097	1.16	1.0815	0.915	1.1104	0.9584	0.9271	0.9384	0.7951	0.7575	1.0416	0.5788	0.6137	0.6608	0.6522	0.7851	0.5884	1.5876	1.2149	1.751	1.7339	1.7843	2.0299
alanine	1.7649	2.1644	2.6176	2.164	2.2067	2.8022	0.6844	0.7952	0.4965	0.5345	0.6183	0.5813	1.4129	1.2142	1.0172	0.8316	0.8417	1.1818	0.9828	0.8487	0.7562	1.0447	0.8203	1.0716	0.8852	0.9174	0.8738	0.9195	0.9679	0.8991	1.3815	1.0321	1.1359	1.0579	1.0807	1.1478
alanylleucine	2.1177	0.9739	1.6908	0.4643	1.1931	3.5599	0.7272	1.0822	0.6274	0.763	0.915	1.0958	1.1048	2.9864	0.4643	0.4643	0.4643	1.0261	0.6824	1.0359	0.7417	0.8609	0.4643	0.7914	1.1334	0.7087	1.2783	0.7034	0.8307	1.3134	0.6882	0.6882	0.8666	0.6882	2.5153	2.1217
AMP	1.5032	1.2257	1.3651	1.2971	1.1302	1.4202	1.0065	0.9077	0.8781	0.9608	0.9015	0.8135	1.4319	1.3557	1.0299	1.0267	0.9935	1.1179	0.8928	0.8996	0.8692	0.8502	0.8222	0.9188	0.813	1.0269	0.9731	0.967	0.94	0.8827	1.1455	1.0997	1.221	1.1703	0.8072	1.0278
anserine	11.3789	10.3398	12.9312	12.1264	10.3754	14.4546	1.0297	0.9404	0.7228	1.0488	0.8316	0.7235	1.4525	1.461	0.8111	1.0281	0.989	1.011	0.6931	0.6117	0.471	0.6608	0.4266	0.6518												
arginine	0.9409	0.9573	0.8637	0.7179	0.7634	1.0052	1.2405	1.686	0.9312	1.2983	1.2077	1.2529	0.9453	0.8907	0.7378	0.8129	0.8415	0.9948	1.1881	1.1261	1.2662	1.2322	1.0895	1.3594	1.6864	1.5586	1.6251	1.2587	1.5228	1.6186	0.7413	0.3623	0.1835	0.3262	0.4125	0.3714
argininosuccinate	1.1744	0.9833	1.3829	0.7766	1.0226	1.6423	1.4256	1.7617	0.5565	0.7729	0.7705	0.672	1.8979	1.0992	1.0242	0.5233	0.6438	1.0261	1.1175	0.4786	0.5687	0.7098	0.9129	1.0167	1.1119	1.3808	1.2594	1.3256	1.6732	0.8881	1.1811	0.2948	0.2596	0.4828	0.3407	0.3238
asparagine	1.5631	1.3375	1.2139	1.135	1.068	1.3077	1.0469	1.2687	0.8479	0.9919	0.9439	0.9182	1.0096	1.0286	0.7369	0.8313	0.8497	0.8976	1.0081	0.87	0.9579	0.9343	0.9443	1.1108	1.3168	1.0107	1.0702	0.891	1.1828	1.45	0.9085	0.7541	0.7528	0.6775	0.9893	1.2444
aspartate	2.7613	2.3749	2.4122	2.2883	2.014	2.614	1.068	1.1384	0.8646	1.0188	0.876	0.7824	1.1887	1.1928	0.8179	0.8316	0.7587	0.8464	1.0713	0.8589	0.9045	0.947	0.9509	0.9812	0.9315	0.8889	0.896	0.784	0.9142	1.0792	1.2455	1.08	1.0388	0.9612	1.2121	1.3355
benzoylcarnitine*	2.2462	1.9539	2.0286	1.9082	1.8582	2.8149	1.0012	0.889	0.6331	0.804	0.4968	0.5871	1.3701	1.7417	0.8906	0.9988	1.0421	1.1809	1.234	0.9479	0.7443	0.9224	0.704	0.9074	1.1763	0.9999	1.1985	0.8159	1.0539	1.197	1.0001	0.916	0.9378	0.8069	0.8916	1.3068
beta-alanine	1.6265	1.6748	1.6092	1.7636	1.6038	2.2313	0.5224	0.5342	0.4205	0.4976	0.3403	0.3406	1.8086	1.9818	1.1403	1.1244	1.1674	1.2875	0.7131	0.8756	0.6922	0.7323	0.6223	0.6781	0.9938	0.7584	0.8731	0.7606	0.8096	1.0062	1.1787	1.1096	1.0998	0.9886	1.3769	1.5065
beta-guanidinopropanoate																									0.9949	2.089	1.0051	0.5786	1.0399	1.0526	0.9126	1.2022	0.8135	0.6221	1.0578	0.9379
beta-hydroxyisovaleroylcarnitine	1.4682	1.0354	1.774	1.1787	0.992	1.7285	0.6855	0.9725	0.7937	0.9137	1.6512	0.4563	2.0145	1.3791	1.3625	0.9735	1.202	1.008	0.9592	0.5665	0.692	0.7755	1.0758	0.642	0.7214	0.6105	0.8561	0.797	0.8789	0.6138	1.4076	1.1211	1.2522	1.3319	1.4536	1.2348
betaine	5.1021	5.2442	5.3742	5.125	4.967	6.4724	0.7001	0.6846	0.5561	0.5881	0.5126	0.4836	1.1632	1.0337	0.7022	0.6546	0.6789	0.8423	1.224	1.0795	0.9663	1.1906	0.9174	1.0975	1.0527	0.9969	1.0031	0.9932	1.0275	1.0378	1.0108	0.8146	0.9367	0.8915	0.9744	1.1007
betaine aldehyde																									0.2083	0.4724	0.395	0.8023	0.4983	0.5239	1.5369	1.4873	2	1.7507	1.1977	1.3711
butyrylcarnitine (C4)	1.3362	1.7875	1.3469	1.0924	1.3854	1.9039	0.5107	0.678	0.5976	0.4788	0.6822	0.4104	2.2725	2.5852	1.7429	1.8209	1.6752	2.242	0.755	0.7668	0.7963	0.9076	0.6139	0.7626	1.4484	0.4406	0.8548	0.4406	0.731	0.602	1.7293	1.1176	1	0.7869	2.7456	2.0377
cadaverine	0.9939	0.8354	1.2253	0.4762	1.0061	1.5666	0.4762	0.4762	0.4762	0.4762	0.4762	0.4762	0.4762	0.4762	0.4762	0.4762	0.4762	0.4762	0.4762	0.4762	0.4762	0.4762	0.4762	0.4762												
carboxyethyl-GABA	1.5388	1.8379	1.8627	2.0801	1.6878	2.247	0.9845	0.7152	0.763	0.807	0.5428	0.6089	1.2462	1.0292	0.723	0.5679	1.1337	1.0155	1.1298	0.8198	1.0226	0.8277	0.8433	0.776												
carnitine	1.7107	1.7308	2.2224	2.247	1.8306	2.4738	1.0621	0.9573	0.7158	0.819	0.7565	0.6375	1.5196	1.2802	0.8677	0.8595	0.8143	0.9492	1.1187	0.9833	0.9538	1.0167	0.8751	1.0262	0.9397	0.8305	0.9308	0.7182	0.8227	0.8355	1.3334	1.0603	1.1528	1.0897	1.1698	1.3572
carnosine	14.2027	14.3741	18.456	17.8733	14.8521	19.4227	0.8235	0.7816	0.5343	0.7065	0.5699	0.5519	2.0432	1.9022	1.2695	1.1963	1.1765	1.5302	0.7114	0.6173	0.5178	0.6	0.5086	0.6287	1.1014	1.0162	1.0446	0.8939	1.1113	0.9838	0.9259	0.902	0.9596	0.9526	1.1877	1.2834
C-glycosyltryptophan	1.3247	1.1046	1.4133	1.3619	1.2058	1.5243	1.1525	1.1471	0.6469	0.8471	0.7393	1.0058	0.9204	0.9403	0.4355	0.53	0.4335	0.6139	1.172	0.8821	0.9079	1.0058	0.9942	1.1326	1.3422	1.3446	1.4319	1	1.3524	1.4613	0.7732	0.7129	0.7646	0.7129	0.7531	0.8597
choline	1.171	1.0218	1.0343	0.9851	0.9347	1.2167	1.0319	0.9526	0.7945	1	1	0.9899	1.8043	1.54	1.2159	1.3639	1.4265	1.6043	0.9429	0.8658	0.915	0.8767	0.8278	0.909	0.8833	0.8425	0.7854	0.9389	0.8774	1.0141	1.1186	1.0477	1.1352	1.0046	0.9954	1.2424
citrulline	2.1723	2.2273	1.4089	2.03	2.2828	2.7554	0.4281	0.3744	0.3114	0.4467	0.2929	0.3843	1.6468	2.3371	1.0653	1.4508	1.3724	1.4368	0.8487	0.9347	0.8048	0.7942	0.7622	0.807	0.8683	0.6366	0.6593	0.7456	0.761	1.0624	1.1018	1.135	1.1193	0.9426	1.0574	1.3937
CMP	1.9112	1.44	1.7925	1.6737	1.571	1.8172	0.8269	0.8238	0.7156	0.8163	0.7934	0.7183	1.8263	1.782	1.2587	1.23	1.1731	1.3179	0.6337	0.5412	0.5814	0.5643	0.572	0.6691	0.9032	0.9958	0.9821	0.9734	0.912	0.9057	1.224	1.052	1.1637	1.098	1.0042	1.1987
creatine	4.821	4.7483	4.461	4.7976	4.726	5.5819	0.56	0.4836	0.4208	0.4879	0.3451	0.3377	1.8488	2.079	1.2561	1.2693	1.2692	1.3905	0.7036	0.7439	0.6268	0.672	0.5579	0.7023	1.1233	0.9653	1.0446	0.9231	0.9985	1.1212	1.0015	0.9178	0.8657	0.8299	1.0383	1.1709
creatinine	2.7299	2.7808	3.0669	2.8305	2.5995	3.6384	0.8056	0.796	0.5644	0.5877	0.6199	0.6079	1.2077	1.1219	0.8321	0.8008	0.8628	1.042	0.9882	1.0522	0.9227	1.0118	0.7925	1.0473	1.1699	1.2185	1.1606	1.1306	1.1708	1.1018	0.7861	0.8133	0.7523	0.7847	0.7831	0.8982
cystathionine	2.0831	1.95	1.9151	1.9953	1.9768	2.8486	0.3044	0.2609	0.1914	0.1807	0.1796	0.1653	3.2078	2.1446	1.8692	1.3062	1.2837	1.8369	0.7163	0.3878	0.3461	0.4796	0.5288	0.4479	0.6024	0.6714	0.6801	0.6401	0.6805	0.5748	1.8538	1.4047	1.555	1.3195	1.4736	1.7989
cysteine	2.6003	2.1096	2.3559	2.284	2.0237	2.7199	0.9226	0.8775	0.607	0.7935	0.6156	0.6065	1.3158	1.2949	1.0086	1.0059	0.9941	1.2066	1.1714	0.8527	0.8116	0.9735	0.9312	0.9763	1.0708	1.0514	0.8674	0.7331	1.074	1.1141	1.0259	0.8276	0.9741	0.8259	0.9544	1.0311
cysteine-glutathione disulfide	2.5562	5.7542	6.9572	5.6356	6.0673	7.9276	0.3049	0.291	0.1561	0.151	0.27	0.2442	7.8298	6.8179	4.1568	1.91	1	3.1711	0.6473	0.2113	0.151	0.2646	0.3066	0.2515	0.9676	0.802	0.9235	0.6004	0.8746	0.8911	1.1786	1.2629	1.0928	1.0324	1.4628	1.319
cysteinylglycine	7.4053	14.8876	24.692	12.267	17.2946	45.1232	0.3096	0.2721	0.2428	0.3381	0.2484	0.3427	12.0795	15.4902	5.571	2.1583	1.0587	3.8629	0.9413	0.3369	0.3509	0.3524	0.2928	0.323	0.9506	0.9852	0.8501	0.5851	0.5831	0.8374	1.4698	1.3977	1.2766	1.0148	1.4197	2.0543
cysteinylglycine disulfide*	0.6047	0.8509	1.6231	0.5714	1	2.3929	0.4064	0.4064	0.4064	0.4064	0.4064	0.4064	1.0291	1.7323	1.0864	0.4064	0.4064	0.8765	0.4064	0.4064	0.4064	0.4064	0.4064	0.4064												
cystine	1.6216	0.8675	0.7949	0.9384	0.8048	1.0103	1.1735	1.1444	0.9311	0.9993	0.9523	0.8424	0.692	0.8346	0.8229	1.3042	1.4399	1.3286	1.0007	1.0896	1.1511	1.0477	0.8897	1.0838	1.3993	1.1931	0.9868	0.7061	1.0058	1.2926	0.8841	0.9942	0.9005	0.7892	1.1466	1.1587
cytidine	2.0381	1.755	2.0253	1.6298	1.5938	2.2261	0.7746	0.6944	0.5083	0.5838	0.4466	0.5177	1.6611	1.6423	1.1793	1.1849	1.0995	1.3006	0.9005	0.6709	0.6979	0.7379	0.6969	0.7074	1.1504	1.0728	1.0742	0.9122	1.0227	1.0884	1.1714	0.9773	0.8364	0.7107	0.8774	0.9745
cytosine	1.8398	1.5978	1.7677	1.5544	1.4477	2.0494	0.7822	0.7212	0.5404	0.5939	0.4691	0.5324	1.641	1.5888	1.1611	1.1876	1.1211	1.2901	0.8789	0.7162	0.7538	0.7446	0.6907	0.7499	1.2991	0.8221	0.677	0.8129	1	0.6545	0.6545	1.6398	1.5065	1.0134	0.786	1.8177
dCMP																									1.0838	1.0447	1.0995	1.2017	1.2369	1.184	0.9553	0.7699	0.9047	0.8602	0.9064	0.849
deoxycarnitine	4.4546	4.019	5.1515	5.3848	4.341	6.2498	0.8025	0.7152	0.516	0.6486	0.5028	0.477	1.8077	1.5956	1.039	0.9817	0.8546	1.1238	1.14	0.8711	0.7669	1.0183	0.8535	0.925	1.0187	1.0963	0.9163	0.9569	1.035	1.0469	0.9813	0.8044	0.917	0.8767	1.0433	1.0909
diacetylchitobiose	1.0035	0.902	1.0565	0.7205	0.6008	0.6689	1.5642	1.2774	1.1955	1.692	1.8481	1.7195	0.8192	0.6045	0.7135	0.8109	0.9845	0.7674	1.2392	0.9965	1.1783	1.2986	0.8836	1.3412												
dimethylarginine (ADMA + SDMA)	1.6279	1.2476	1.294	1.0966	1.1331	1.4869	1.0523	1.3776	0.9719	0.9924	1.1549	1.0918	0.7908	0.8719	0.6493	0.6772	0.7102	0.8062	0.9401	0.8701	0.9357	0.9971	1.0029	1.2601	1.3546	1.2085	1.0194	0.9229	1.3488	1.5216	0.9806	0.7338	0.7367	0.6318	0.8282	1.0786
dimethylglycine	2.2612	2.1123	2.1676	2.2805	2.044	2.6045	0.9615	0.995	0.6439	1.0357	0.6822	0.7429	1.711	1.0738	0.7687	1.3157	0.6204	0.8882	1.0476	0.9923	0.9565	1.005	0.8784	0.8826	0.8688	1.0362	1.1666	0.9645	0.9008	1.2078	0.7776	1.289	0.7697	0.8584	1.3963	1.0355
ectoine	0.9916	1.0006	1.612	2.0249	1.263	0.9994	0.3467	0.3467	0.4991	0.3467	1.1415	0.3467	1.7362	1.0879	1.5001	0.5559	0.3467	0.7959	0.465	0.3467	0.4921	0.4699	7.4043	0.3467												
ergothioneine																									1.0642	1.1966	1.0743	0.9973	1.2636	1.1101	1.0027	0.7056	0.8028	0.7718	0.8093	0.9111
formiminoglutamate	0.1495	2.2679	2.3049	2.0504	2.114	2.9445	0.8309	0.8792	0.1495	0.1836	0.533	0.1495	1.6191	1.755	0.9933	0.843	1.0222	1.5806	0.9554	0.1495	1.0067	0.9157	0.8557	0.1495												
fructosyllysine	1.7311	1.7558	2.6348	1.6301	1.5885	2.1641	0.5694	0.5694	0.6466	0.5694	0.5694	0.5989	0.5694	0.9964	0.5694	0.5694	0.5694	1.0624	1.3311	0.7016	0.7381	1	0.8382	0.8551	1.2668	0.9028	0.8513	0.4588	1.0215	0.8923	0.9785	2.047	0.9681	1.2125	1.5303	2.0044
gamma-glutamyl-2-aminobutyrate	1.3102	1.0786	1.5736	1.0274	1.0392	1.2854	0.6699	0.7246	0.3741	0.3715	0.546	0.5193	2.3394	2.1132	1.3873	1.4409	1.3919	1.5119	0.9726	0.6046	0.7081	0.8509	0.8357	0.8769												
gamma-glutamylalanine	3.3454	5.689	6.9491	11.4195	9.8294	10.103	0.0042	0.0042	0.0042	0.0042	0.0042	0.0042	2.9323	3.2222	1.4239	0.7392	0.4566	1	0.3481	0.0429	0.0163	0.0596	0.0884	0.0243												
gamma-glutamyl-alpha-lysine	4.7417	2.4063	4.1766	4.3262	3.3455	4.4045	0.6784	0.4525	0.3916	0.5872	0.2776	0.3375	1.7236	1.8244	1.0284	0.9292	1.0936	0.9716	1.3107	0.5419	0.7043	0.9039	1.0373	0.7622												
gamma-glutamylcitrulline*	0.3439	1.0905	1.5817	1.3197	1.1143	1.4823	0.3439	0.3439	0.3439	0.3439	0.3439	0.3439	0.9095	0.6749	0.3815	0.3439	0.3439	0.4596	0.3439	0.3439	0.3439	0.3439	0.3439	0.3439	0.063	0.063	0.063	0.063	0.063	0.063	1.1104	1	1.8313	1.5062	0.4496	0.6492
gamma-glutamylcysteine																									0.593	0.5778	0.6384	0.569	0.5227	0.3886	1.8591	1.5734	1.6921	1.591	1.3616	1.743
gamma-glutamyl-epsilon-lysine	2.1883	0.3189	1.8548	0.7862	0.8179	0.9828	0.5883	0.6691	0.3189	0.3189	0.3189	0.4902	1.267	1.1546	1.1071	1.2014	0.9875	1.3254	1.1956	0.4871	0.5509	1	1.3495	1.0134	0.3055	0.378	0.4348	0.3943	0.4274	0.2802	2.0272	1.5652	2.0819	2.0167	2.2428	2.2839
gamma-glutamylglutamate	4.6441	5.0873	7.0822	7.0415	6.0548	8.1384	0.0339	0.0103	0.0119	0.0323	0.0077	0.0125	2.5089	2.9639	1.5147	1.2474	1.0514	1.2175	0.9486	0.2613	0.1131	0.1942	0.2592	0.0824	0.6315	0.7225	0.7543	0.686	0.5184	0.5126	1.4352	1.5608	1.265	1.2999	1.2457	1.635
gamma-glutamylglutamine	3.9096	5.2041	6.4591	4.7696	4.831	6.4629	0.0456	0.0456	0.0456	0.0456	0.0456	0.0456	1.6704	1.5736	0.8699	0.5104	0.3213	1	1.1384	0.1885	0.089	0.201	0.3388	0.1212	0.1358	0.1358	0.1506	0.1524	0.1441	0.1376	1.5015	1	1.1656	1.1826	1.0619	1.6717
gamma-glutamylglycine	6.2808	4.7303	6.5579	7.7253	6.4639	7.7869	0.0681	0.0235	0.0235	0.0736	0.0235	0.0235	1.9146	2.0165	1.1352	1.0984	0.7878	1	0.9409	0.3954	0.2208	0.3862	0.4474	0.2309	0.6631	0.6121	0.672	0.5914	0.6528	0.7121	1.5574	1.2943	1.2879	1.3106	1.6313	1.6227
gamma-glutamylhistidine	7.3142	5.0121	6.0489	6.842	6.5534	8.099	0.2959	0.2296	0.1781	0.2728	0.1106	0.1176	2.0333	2.3538	1.2803	1.0983	1.0593	1.1336	0.9407	0.4534	0.4192	0.5329	0.6798	0.4957	0.4994	0.4994	0.4994	0.6153	0.4994	0.4994	1.253	1	1.0375	0.4994	0.4994	0.4994
gamma-glutamylisoleucine*	3.6155	2.4887	3.6153	3.859	2.7957	3.8911	0.67	0.3953	0.335	0.5296	0.2538	0.3056	1.6848	1.7766	1.0164	0.995	1.005	1.2261	1.201	0.594	0.5283	0.7419	0.7721	0.7666	0.4989	0.4512	0.5522	0.4346	0.3991	0.4246	1.7201	1.4519	1.5454	1.5426	1.4478	1.7731
gamma-glutamylleucine	4.7972	2.9874	4.135	4.3512	3.4743	4.8011	0.5397	0.2825	0.3436	0.5159	0.2405	0.2669	1.7015	1.8667	1.1966	1.0369	0.9631	1.0689	1.3748	0.5089	0.5277	0.7067	0.8304	0.6603	0.5626	0.538	0.5647	0.5667	0.5751	0.4854	1.9267	1.4249	1.5744	1.4333	1.5541	1.7467
gamma-glutamylmethionine	1.6612	2.2446	2.4641	2.0283	1.9688	2.9012	0.0135	0.0135	0.0135	0.0135	0.0135	0.0135	2.0856	2.1596	1.3095	0.794	0.4978	1	0.5018	0.0748	0.0465	0.0854	0.1269	0.0511	0.6454	0.6454	0.6454	0.6454	0.6454	0.6454	1.1571	0.9815	1.2549	0.9995	0.6454	1.0005
gamma-glutamylphenylalanine	6.3831	4.1652	4.6843	5.7044	5.0371	6.273	0.4465	0.2257	0.2388	0.3971	0.1609	0.1834	1.7951	1.8777	1.2119	1.0511	0.9774	1.085	1.0226	0.4411	0.383	0.5572	0.7266	0.5662												
gamma-glutamylserine	4.4469	3.6175	6.0464	5.2438	4.4824	5.4034	0.0755	0.0268	0.0317	0.0648	0.0268	0.0268	2.385	1.9992	1.296	0.9341	0.739	1.1	1.0659	0.2633	0.1536	0.2992	0.4651	0.1953	0.4388	0.4349	0.4506	0.5401	0.45	0.7159	2.5851	1.902	2.0198	2.257	1.2841	1.5828
gamma-glutamylthreonine	5.953	3.9741	3.9051	6.3898	5.4055	7.176	0.4118	0.2613	0.227	0.3031	0.1381	0.1886	1.9939	2.2777	1.307	1.0887	1.1349	1.2951	0.9113	0.7572	0.5502	0.703	0.5884	0.7636	0.4718	0.5559	0.5066	0.4664	0.508	0.4383	1.9134	1.4441	1.8364	1.6572	1.4747	1.5141
gamma-glutamyltyrosine	5.8444	3.995	5.1421	5.554	5.0581	6.4743	0.3016	0.1348	0.1954	0.2711	0.0878	0.0997	2.0876	2.0487	1.3922	1.1629	0.9569	1.1919	1.0431	0.3894	0.3314	0.5385	0.6724	0.4786												
gamma-glutamylvaline	4.2145	2.2498	4.001	3.7003	2.7977	3.6262	0.7676	0.4999	0.4441	0.5193	0.3185	0.2803	1.8877	2.0419	1.2903	1.3162	0.96	1.2831	1.04	0.6713	0.6898	0.7124	0.853	0.631	0.3355	0.3407	0.4138	0.41	0.3888	0.3029	2.2569	1.7487	1.7942	1.5862	1.6196	1.8464
glutamate	2.4797	2.1844	2.2316	2.281	2.1281	2.8736	0.9901	0.9366	0.8239	0.9307	0.758	0.7035	1.323	1.3755	0.9354	1.0401	0.9865	1.0755	1.1301	0.9971	0.947	1.0029	0.9066	0.9387	1.1012	0.9294	0.9871	1.0128	1.0234	1.2159	1.2913	1.1391	0.9872	0.9332	0.8915	0.9753
glutamate, gamma-methyl ester	7.9825	7.5324	13.6614	5.3064	8.251	25.2831	0.5802	0.6954	0.3424	0.5319	0.3952	0.6334	4.3612	9.6088	2.181	1.1767	0.8233	1.5524	1.2095	0.6654	0.5636	0.7722	0.6429	0.6868	1.1383	0.7313	1.0582	0.584	0.9715	1.0285	1.0819	0.7606	0.8315	0.5429	1.4275	1.5357
glutamine	1.6228	1.3538	1.2618	1.0333	1.0049	1.3487	1.1055	1.591	0.5485	1.0774	0.8432	0.8278	0.3142	0.3221	0.1958	0.2096	0.1651	0.3057	1.0833	0.9511	0.8173	1.0149	0.9951	1.2761	1.2685	0.8212	1.1788	0.5935	1.2422	1.502	0.7963	0.4291	0.5537	0.4787	1.568	1.7335
glutamine_degradant*	5.8286	5.5593	5.5563	6.1798	5.6569	6.9357	0.9294	0.8993	0.808	0.9454	0.6456	0.6348	1.574	1.7475	0.9527	1.0152	1.0501	1.1628	0.9848	1.0793	0.8583	0.9538	0.7783	0.9626	1.2903	1.1107	1.1855	0.9968	1.1252	1.2806	0.8159	0.777	0.7391	0.7674	0.9179	1.0032
glutathione, oxidized (GSSG)	0.1006	1	1.1363	0.9054	1.1002	1.7496	0.1006	0.1006	0.1006	0.1006	0.1006	0.1006	2.7215	2.026	0.6441	0.1011	0.1006	0.2612	0.1006	0.1006	0.1006	0.1006	0.1006	0.1006	0.7886	0.5297	0.6936	0.4026	0.5813	0.4644	1.5171	1.7786	1.3689	1.2114	2.9841	2.634
glutathione, reduced (GSH)	3.4425	11.4056	26.4146	19.0992	14.4737	17.0721	0.5935	0.3736	0.1487	0.253	0.3355	0.2493	41.0875	18.818	10.5838	1.9766	0.9947	4.4605	1.0053	0.1736	0.1867	0.3248	0.4406	0.3373	0.4856	0.923	0.8601	1.1343	1.2349	0.5199	2.4619	0.994	1.6827	1.5533	0.7967	1.006
glycerol 3-phosphate	1.2845	0.8137	0.8803	1.0167	0.9727	1.145	0.9826	0.7232	0.7131	0.7547	0.932	1.0891	1.9975	1.4793	1.2042	1.3856	1.395	1.3829	0.8965	1.0139	1.3593	0.9861	0.9382	0.8987	1.0252	0.8877	0.8225	0.974	0.8072	0.9823	1.7461	1.6298	1.2585	1.1636	0.911	1.0177
glycerophosphoethanolamine	1.118	1.0597	1.1128	1.1036	1.0539	1.3321	0.9835	0.9446	0.8169	1.0247	0.9321	0.7944	1.1353	1.0676	0.8299	0.8883	0.9147	1.0165	0.9415	0.9525	1.0199	1.0691	0.9032	0.8868	0.9749	0.9875	0.8243	0.977	0.9	1.0125	1.2273	1.2503	1.1063	1.0187	0.9595	1.0543
glycerophosphorylcholine (GPC)	1.0004	0.9199	0.9996	0.9564	0.9823	1.2506	0.9457	0.9198	0.8505	1.1217	1.011	0.8654	1.6553	1.5642	1.2855	1.3304	1.3813	1.5656	0.9816	0.9805	1.0668	1.0729	0.9178	0.9386	0.9789	0.9224	0.8153	0.9392	0.8248	1.0211	1.1177	1.1726	1.1273	1.0347	0.9062	1.0819
glycerophosphoserine*	1.0582	0.905	0.8979	0.9164	0.8105	0.9716	0.9732	1.0031	0.9969	1.0624	1.1108	0.9879	1.4286	1.3829	1.1187	1.2541	1.2212	1.3117	0.9898	0.9718	1.1676	0.985	0.9578	1.0311	1.711	1.2768	1.5271	1.2677	1.3511	1.7313	0.6047	0.5841	0.552	0.5241	0.6467	0.7323
glycine	2.1363	1.8271	2.4779	1.9037	1.8261	2.4025	0.8725	0.8826	0.5666	0.691	0.7046	0.633	1.3429	1.0959	0.9612	0.8438	0.8112	1.1583	1.0918	0.8091	0.797	1.0388	0.9511	1.0773	0.98	1.0439	0.8367	0.9995	1.1168	1.078	1.1854	0.8688	1.0005	0.9044	0.8997	1.0356
glycylisoleucine																									1.0871	1.0472	1.1196	0.7852	1.0008	1.286	0.3036	0.2949	0.2949	0.4252	0.8901	1
glycylleucine	0.8468	1.0141	0.7634	0.5753	0.646	0.9859	0.8947	1.4346	0.8823	1.1334	1.3797	1.3774	1.2494	1.1937	0.8652	0.9543	0.8673	1.223	0.9704	1.2745	1.266	1.0569	0.8417	1.277	1.1573	0.8735	1.3705	0.7942	1.1265	1.3046	0.4702	0.4415	0.6105	0.6164	1.8939	1.809
glycylvaline	1.0461	1.1552	1.0301	0.6709	0.8054	1.1732	0.6914	1.1834	0.6292	0.7901	0.9228	0.9551	1.1041	1.1685	0.8397	0.7612	0.8166	1.0645	1.1042	1.0854	1.1545	0.9699	0.8796	1.0925	1.1257	0.9078	1.2382	0.8089	1.1343	1.4148	0.5018	0.3962	0.5474	0.6048	1.0922	1.2507
guanidinoacetate	0.3562	0.4986	0.8214	1.1786	0.8027	0.2262	0.329	0.2262	0.2262	0.2262	0.2262	0.2262	8.8499	6.9935	4.5947	3.7872	3.6412	4.6384	0.2262	0.2262	0.2262	0.2262	0.249	0.2262	1.0505	1.4397	1.3418	1.1806	1.5932	1.3872	0.9495	0.7016	0.7575	0.7616	0.6962	0.7737
guanine	1.8932	1.6636	1.9246	1.8124	1.4717	1.9586	1.1456	1.2916	0.6354	0.8786	0.7249	0.6478	1.3877	1.1387	0.8174	0.9334	0.9095	1.0387	1.2747	0.6901	0.7464	0.8256	0.9613	0.8204	1.4037	0.9198	0.9833	0.682	1.055	1.291	1.0463	0.8631	0.8727	0.7684	1.0167	1.1224
hexanoylcarnitine (C6)	0.6362	1.526	1.0624	0.8368	0.9739	1.4231	0.6769	0.5849	0.5849	0.5849	0.5849	0.5849	1.8524	2.123	1.3397	1.0261	0.8662	1.7544	0.9443	0.5849	0.5849	0.5849	0.5849	0.6924												
homoarginine	2.9024	3.341	3.202	3.0501	3.2947	5.6124	0.3703	0.466	0.3719	0.2311	0.374	0.943	2.1686	1.424	1.0951	0.7103	1.057	0.7708	1.0724	1.1051	0.5549	0.9085	0.8488	0.8689												
homocitrulline	1.4084	1.6343	0.5749	1.1721	1.5067	1.986	0.2714	0.2714	0.2714	0.2714	0.2714	0.2714	0.2714	0.8279	0.2714	0.5189	0.5081	0.2714	0.2714	0.2714	0.2714	0.2714	0.2714	0.2714												
homocysteine																									1.1993	1.1318	1.0142	1.1375	1.0882	1.1666	0.9858	0.8815	0.7094	0.6798	0.488	0.6492
homostachydrine*	3.7974	3.6585	4.1378	3.9733	3.6331	5.4413	0.9012	1.0137	0.9622	0.8064	0.5582	0.432	1.8819	1.5069	0.9863	1.0522	1.1875	0.8405	1.0685	0.9471	0.6	0.8865	0.9775	0.9093	1.1485	1.0443	1.0766	0.9825	1.1078	1.1657	0.9312	0.744	0.7352	0.6751	1.0175	0.8948
hydroxyasparagine	0.3488	1.5301	0.9819	0.3488	2.4311	2.138	0.815	0.983	0.3488	0.3488	0.3488	0.3488	0.3488	0.3488	0.3488	0.3488	0.3757	0.5164	1.1068	1.017	0.3488	1.2714	0.8004	1.3252												
hydroxy-N6,N6,N6-trimethyllysine*																									0.8766	0.9961	1.0573	0.8801	1.0323	1.0085	1.0509	0.8761	1.0039	0.8654	0.9949	1.1132
hydroxyproline	1.9616	1.9843	1.9695	1.9433	2.0003	2.5042	0.5937	0.5949	0.4453	0.4709	0.3829	0.4107	1.5029	1.4146	0.9947	1.0053	1.0504	1.1929	1.0096	0.9747	0.8915	0.9366	0.7614	0.9596	0.8346	0.7674	0.8522	0.7923	0.8058	0.7701	1.321	1.1507	1.1478	1.1741	1.3162	1.4967
hypotaurine	3.5316	3.279	3.8088	3.9044	3.5709	4.5454	0.9553	0.8478	0.6403	0.9041	0.5854	0.5847	1.7583	1.6698	1.0274	0.9543	0.8476	1.1511	1.0398	0.9726	0.7574	1.0484	0.8053	0.9552	0.9668	1.0008	0.9992	0.9408	1.0279	1.0542	1.0701	0.9166	0.9036	0.8835	1.0782	1.2049
imidazole lactate	3.961	4.5234	4.4362	4.7969	4.831	5.8573	0.4509	0.3806	0.2974	0.299	0.2791	0.2586	2.3416	2.0945	1.2757	1.2932	1.2856	1.5068	0.7243	0.5612	0.4881	0.589	0.5424	0.5691	1.4666	1.5666	1.4581	1.4271	1.7437	1.6165	0.4476	0.4147	0.424	0.4209	0.4914	0.5729
imidazole propionate	4.0806	4.3408	6.0241	6.0713	4.7845	6.7468	0.9319	0.7012	0.4617	0.5409	0.6337	0.5788	1.409	1.1325	0.8532	0.7166	0.8445	1.1409	1.09	0.9279	0.7151	1.0681	0.7781	1.0775	1.1424	1.4917	1.3293	1.1431	1.3445	1.198	0.8576	0.6423	0.7214	0.6863	0.6602	0.8122
inosine 5'-monophosphate (IMP)	4.2307	3.9123	8.0243	5.8216	6.2834	9.3832	1.0174	0.5161	0.5785	0.693	0.5139	0.5329	2.4304	1.6443	1.124	0.9826	0.8003	1.5039	1.2474	0.5918	0.5293	0.5137	0.7898	0.7231	0.7998	1.6238	0.9936	2.1335	1.278	1.0064	1.7728	1.2453	0.8845	0.9179	0.3878	0.6666
isobutyrylcarnitine (C4)	1.9845	2.3004	2.0325	2.8375	2.8965	3.4779	0.7247	0.4806	0.3423	0.3765	0.2878	0.2027	3.1932	2.1495	1.517	1.2995	1.2536	1.3757	0.7464	0.3337	0.3688	0.4437	0.5545	0.3495	0.9597	0.8568	1.0134	0.7346	0.6038	0.4529	2.0559	1.5496	1.48	1.2156	1.3744	0.9866
isoleucine	1.1157	1.131	1.0631	1.0247	0.9956	1.2217	0.9923	1.08	0.7305	0.9284	0.8745	0.877	1.3781	1.2816	0.9834	0.9881	1.0044	1.1985	1.0644	0.8945	1.0394	0.9844	0.9024	0.995	1.1679	0.9481	1.0043	0.9589	0.9733	1.2006	1.1571	0.9957	0.9786	0.929	1.1091	1.2746
isoleucylhydroxyproline*																									1.0534	0.9382	1.1124	0.9466	0.9098	1.0694	0.9098	0.9098	0.9098	0.9098	0.9098	0.9098
isovalerylcarnitine (C5)	1.8688	1.7422	1.6072	2.2008	1.8195	2.6921	0.5084	0.4782	0.3757	0.3533	0.3235	0.2821	2.159	2.2123	1.4372	1.4037	1.3894	1.4842	0.6106	0.4476	0.4393	0.4427	0.4116	0.4927	0.9591	1.1119	0.8311	0.8312	0.7961	0.4179	1.5777	1.3515	1.1187	1.0409	1.5126	0.8128
kynurenate	1.1472	1.0287	0.9552	1.021	0.979	1.3627	0.2002	0.2704	0.2982	0.163	0.2252	0.2151	2.1977	2.0896	1.4253	1.524	1.4439	1.7502	1.2416	0.9664	0.8642	0.8407	0.9539	1.0619	0.9261	0.9521	0.8647	0.8707	1.0366	0.9939	1.067	0.9166	1.0061	1.032	1.1632	1.16
kynurenine	0.8991	0.8318	0.7776	0.8291	0.8097	1.1523	0.2032	0.2375	0.1771	0.1584	0.1449	0.1744	1.6426	1.6706	1.204	1.1974	1.1838	1.3407	1.2141	1.0669	1.0465	1.0181	0.9819	1.2713	0.7043	0.6187	0.8138	0.6841	0.7087	0.7651	1.5402	1.4013	1.2353	1.1862	1.5401	1.5786
lanthionine	9.185	4.6374	4.6901	6.3022	5.105	5.6866	0.517	0.517	0.517	0.517	0.517	0.517	1	0.8202	0.517	0.517	0.517	0.8652	0.8685	0.517	0.517	0.517	0.7423	0.809												
leucine	1.1324	1.0334	0.9933	0.9449	0.8396	1.1729	0.9976	1.3693	0.8764	1.0262	1.0666	1.0024	1.1202	1.1234	0.8255	0.9176	0.9031	1.0366	1.0197	0.889	0.9757	0.9625	0.9411	1.0889	1.1067	0.9415	0.9803	0.8857	1.0443	1.1716	1.0197	0.8512	0.8343	0.7497	1.0546	1.1387
leucylglutamine*	0.9146	0.709	0.6032	0.6032	0.6032	0.9447	1.4213	1.6968	0.7315	1.2475	1.5223	1.5887	0.6032	0.9814	0.6948	1.0186	0.6032	1.1499	0.9078	1.1199	1.3255	0.907	0.7372	1.0194	1.0079	0.5637	1.3651	0.5533	0.9573	0.9124	0.5533	0.5533	1.1912	0.9921	2.0714	2.3323
leucylglycine	0.6861	0.6233	0.602	0.2605	0.3039	0.4212	1.2589	2.1282	1.0045	1.3845	1.5934	1.624	1.3033	0.9231	0.906	0.9315	0.8222	1.0819	0.9955	1.3785	1.1389	1.2069	0.89	1.2495	1.0293	0.8771	1.3599	0.8118	0.9707	1.3278	0.8571	0.6688	0.9496	1.0871	2.5709	2.7472
lysine	1.1057	1.0818	0.9853	0.9099	0.9305	1.1468	1.0106	1.1471	0.7665	0.9372	0.9894	0.9719	1.1826	1.0555	0.8827	0.9438	0.9681	1.1629	1.0381	0.918	1.0897	1.0371	0.9435	1.0923	1.1709	0.9551	0.9842	0.9698	1.0154	1.2399	1.1231	0.9291	0.9846	0.8872	1.0218	1.2231
methionine	1.0721	0.8953	0.9024	0.6862	0.6839	0.9163	1.1212	1.5054	0.9226	1.1045	1.2635	1.1648	1.1186	1.0199	0.8295	0.8796	0.858	1.0623	1.0617	0.9228	0.9968	1.0032	0.9903	1.2009	1.1722	1.0388	1.0094	0.9557	1.1093	1.2423	0.9906	0.7841	0.7785	0.7598	0.926	1.0867
methionine sulfone	2.7103	2.4758	2.1419	2.4622	2.754	3.2835	0.3807	0.3239	0.254	0.189	0.3696	0.2508	2.46	1.8648	1.5061	1.1997	1.2815	1.733	0.7926	0.7647	0.6267	0.7247	0.7986	0.8003	0.931	0.9572	0.8623	0.9912	1.0088	0.7309	1.5999	1.2892	1.3321	1.307	0.7599	1.1856
methionine sulfoxide	1.6266	1.5223	1.3016	1.331	1.5301	1.8942	0.8622	1.0934	0.7147	0.8072	0.9463	0.8662	1.4274	1.4143	0.9635	1.0076	0.9775	1.1598	0.9832	0.9418	0.9924	0.9698	0.8683	1.113	0.9661	0.899	1.03	0.9331	0.97	1.1164	1.1709	1.131	0.9574	0.9651	1.1896	1.4327
methylphosphate	1.1987	0.7345	0.8531	0.7203	0.7181	1.0522	2.5136	2.7866	1.9455	2.4186	3.0726	3.0685	0.9413	1.0463	0.7166	0.724	0.7723	0.8284	0.7748	1.0738	1.3839	0.9537	0.7717	1.1087	1.1683	1.0054	1.0506	0.8754	0.9946	1.1158	0.89	0.7679	0.9259	0.847	1.1597	1.1696
N,N,N-trimethyl-5-aminovalerate	1.9575	1.724	2.2566	2.1606	1.9059	2.756	0.9986	0.9703	0.648	0.8793	0.7026	0.6599	1.6717	1.6041	1.011	1.0014	0.8739	1.1278	1.1326	0.8834	0.8173	0.9164	0.8915	0.9351	0.9559	0.9418	0.9316	0.8501	0.9188	0.9067	1.3261	1.0912	1.112	1.0441	1.1936	1.327
N,N,N-trimethyl-alanylproline betaine (TMAP)	3.495	2.8884	3.7356	3.5517	2.5811	4.5501	1.8391	1.5376	0.6662	1.2862	1.4073	0.9832	1.3049	0.6026	0.6909	0.6005	0.6319	0.9799	1.0168	0.7342	0.65	0.6766	0.7897	0.939	1.2075	1.3024	1.0421	1.1225	1.387	0.5421	0.8684	0.5421	0.8662	1	0.921	0.7897
N,N-dimethyl-5-aminovalerate	0.7191	0.9965	0.4965	0.6251	0.952	1.5036	1.4805	1.0589	0.819	1.4199	2.2332	1	3.2082	1.1774	0.5742	1.2032	1.4693	2.3204	0.7363	0.7686	1.0915	0.4858	0.1461	0.1461												
N,N-dimethyl-pro-pro	2.1584	1.6895	2.1109	1.8993	1.8178	2.5017	1.452	1.2819	0.8887	1.5574	1.278	1.1682	0.8479	0.9866	0.4441	0.6165	0.4917	0.5717	1.0134	0.9305	0.7833	0.9682	0.8268	0.9356												
N1-methylinosine																									1.7108	0.7995	1.5113	1.2342	1.2005	1.4709	0.3419	0.3926	0.3419	0.3419	0.5905	0.6492
N2,N2-dimethylguanosine	1.812	2.0695	1.9097	1.667	1.6147	2.082	0.5311	0.6199	0.4939	0.4669	0.4214	0.4403	1.3309	1.1109	0.7634	0.9262	1.0005	1.0571	1.3423	0.8492	1.0254	0.9995	0.7659	0.9755	1.4084	0.9873	1.0991	1.0207	1.0127	1.27	0.8321	0.7982	0.9012	0.7763	0.6614	1.031
N4-acetylcytidine	1.4889	1.958	1.0196	1.0943	1	1.6708	0.3717	0.8135	0.3717	0.759	0.3717	0.3717	0.3717	1.5475	0.3717	0.5089	0.3717	0.3717	0.3717	0.7832	0.3717	0.3717	0.4466	0.3717												
N6,N6,N6-trimethyllysine	2.3416	2.3393	2.371	2.2856	2.1735	2.6676	0.8901	0.9175	0.627	0.9404	0.7097	0.7022	0.7469	0.7893	0.4892	0.5211	0.5071	0.6212	1.3192	1.0596	1.0803	1.22	1.0665	1.2274	1.1146	0.9987	0.9594	1.1173	1.1528	1.2097	1.1012	0.9433	0.9589	0.9376	0.9597	1.0013
N6,N6-dimethyllysine	2.0655	2.0388	1.9202	1.94	2.0166	2.5284	0.5264	0.39	0.39	0.5063	0.563	0.7979	0.7904	0.7048	0.5519	0.39	0.5426	0.5884	1.3583	0.913	1.087	1.2173	1.0947	1.407	0.9302	0.9758	0.8356	1.3921	1.1971	1.4992	1.2628	0.9188	1.0242	1.0248	0.8694	0.9653
N6-methyllysine	2.2166	2.0357	1.9986	2.0298	2.119	2.7089	0.6914	0.7028	0.5462	0.6586	0.6947	0.8026	1.2042	1.1991	0.7265	0.7509	0.7193	1.0262	1.1703	0.9636	0.9549	1.0352	0.9738	1.1224	0.9669	0.8787	0.9707	0.9886	0.913	0.9848	1.2837	1.0114	1.1085	1.1061	1.0973	1.2496
N-acetylarginine	2.2155	1.9604	2.1857	2.141	2.1007	2.8259	1.5398	1.2478	0.6455	1.1949	1.0005	0.9995	0.8763	0.8237	0.435	0.4002	0.4002	0.4002	1.3404	0.8407	0.99	0.9772	0.8852	0.9725	0.876	0.8492	0.8223	0.6933	0.9812	1.0053	1.3432	1.1455	1.1159	0.9947	1.1539	1.3954
N-acetylasparagine	1.8801	1.4352	1.5537	1.1385	0.9518	1.5897	0.5871	0.5871	0.5871	0.5871	0.5871	0.5871	1.2234	0.5871	0.7758	1	0.6913	0.5871	0.5871	0.6868	0.5871	0.5871	0.5871	0.7149	0.9474	0.9146	0.8627	0.9082	0.9414	0.9276	1.3266	1.0526	1.1735	1.2695	1.5198	1.5979
N-acetylaspartate (NAA)	1.2171	1.2508	1.2725	1.2688	1.1249	1.5552	1.191	1.0417	0.6695	0.9194	0.6887	0.7907	1.3763	1.2186	0.862	0.9153	0.8997	1.0731	1.1765	0.8678	0.8585	0.8485	0.8095	0.9583	0.6866	0.9807	1.0644	1.1549	0.8384	0.8102	1.1532	0.6865	1.1747	1.0815	0.8577	1.0193
N-acetylcysteine	1.9773	1.5896	0.2215	1.0513	0.8568	1	0.5514	0.5606	0.6241	0.6813	0.4211	0.2215	1.0944	1.727	0.8762	1.2429	1.5812	1.0322	1.1199	1.2674	1.2651	0.7424	0.9494	0.7783	1.2726	0.7463	1.0885	1.0131	0.9741	1.4338	0.912	0.9869	0.8281	0.764	1.3801	1.3595
N-acetylglucosamine/N-acetylgalactosamine	0.3425	0.1697	0.1345	0.0948	0.1505	0.1189	0.7188	0.9344	0.8147	0.8656	1.164	1.0278	1.2275	1.2241	1.1685	1.4474	1.721	1.8678	1.0249	0.9638	1.1645	1.1437	0.9751	1.0689	1.0158	0.5613	0.7624	0.8873	0.7738	0.7497	1.3478	1.1889	0.9842	1.1628	1.4608	1.5925
N-acetylglucosaminylasparagine	1.1825	0.8768	1.153	1.065	0.8863	1.1802	1.0859	1.2002	0.9363	1.0913	1.1167	1.0135	1.1236	1.0481	0.772	0.7827	0.8329	0.9622	0.9865	0.8452	0.8877	0.8556	0.8873	1.0168	1.2865	1.1807	1.0848	1.0103	1.2618	1.0673	0.8905	0.6507	0.7975	0.7448	0.8932	0.9897
N-acetylglutamate	1.2032	1.6095	0.7604	1.6418	1.5657	1.9267	1.0748	0.8429	0.7256	0.9252	0.6337	0.6056	1.3257	1.71	1.1538	1.2984	1.2709	1.1127	0.5927	0.7979	0.773	0.5556	0.5309	0.528	1.0096	0.7045	0.9552	0.7037	0.7037	0.9904	0.8418	2.5242	1.2298	0.7037	2.8982	2.9852
N-acetylglutamine	1.3657	1.137	1.2024	1.0987	1.1334	1.397	0.9829	0.9054	0.5405	0.8026	0.7794	0.694	1.5887	1.0509	1.0171	0.946	1.335	1.4633	0.647	0.8202	0.761	0.7918	0.7397	1.0899	0.6978	0.6024	0.6733	0.6654	0.6658	0.6824	1.6735	1.3022	1.4869	2.2458	1.5589	1.8458
N-acetylglycine	1.1994	1.6172	1.5333	1.6888	1.2588	1.8789	0.8092	0.8884	0.8256	1.0334	0.3892	0.4264	1.3819	0.8266	1.3706	1.2755	0.9666	1.4446	0.5805	1.3878	0.7905	0.9329	0.4211	0.6579												
N-acetylhistidine	2.4278	2.7864	2.5903	2.825	2.5669	3.6279	1.0997	1.056	0.7363	1.0772	0.7869	0.7018	1.4612	1.1863	0.7968	0.9056	0.8694	0.8827	1.1632	0.8664	0.8379	0.944	0.784	0.8469												
N-acetylisoleucine	1.5319	1.5373	2.7971	1.7645	1.8934	2.5719	1.0228	1.2848	0.3374	0.876	0.3374	0.8428	1.283	0.6867	0.3374	0.7644	0.5492	1.3274	0.9406	0.4966	0.3374	0.6778	0.6891	1												
N-acetyl-isoputreanine	1	0.8723	1.3468	1.1371	0.8379	1.5347	0.3727	0.3727	0.3727	0.3727	0.3727	0.3727	0.3727	0.3727	0.3727	0.3727	0.3727	0.3727	0.3727	0.3727	0.3727	0.3727	0.3727	0.3727	0.2807	0.5214	0.4756	0.3677	0.4711	0.2807	1.2269	1.1549	1.0532	1	1.0845	1.0175
N-acetylmethionine sulfoxide	0.9426	1.0003	0.9997	0.7994	0.7874	1.0889	1.2901	1.8218	0.9374	1.3239	1.5748	1.6552	1.0569	1.0414	0.875	0.9669	0.7777	0.9993	0.9511	1.1514	1.2349	0.9562	0.9161	1.2259	0.8462	0.6251	0.9371	0.6515	0.7162	0.9119	1.1118	1.0629	1.1662	1.1942	2.5543	3.0195
N-acetylproline	1.1229	1.415	0.2648	0.2648	0.9157	0.9046	0.2648	0.2648	1.0843	1.2519	0.7186	0.7772	0.2648	1.8326	0.2648	0.2648	0.2648	0.8525	1.0879	0.2648	0.2648	0.2648	0.2648	0.2648												
N-acetylputrescine	15.3889	13.5881	14.1375	15.3281	13.1441	18.0633	1.2713	1.2558	2.0709	1.093	1.7548	0.8032	0.7664	0.6769	0.4899	0.3517	0.515	0.604	1.0863	0.8022	0.9137	0.8092	0.7908	0.6368	0.5817	0.4773	0.5491	0.4664	0.4081	0.4225	1.7087	1.7932	1.7923	1.4183	1.7211	2.16
N-glycolylneuraminate																									1.3653	0.9725	1.443	1.0134	1.1634	1.4683	1.1485	0.9866	0.9649	0.8907	0.8652	0.9652
nicotinamide	1.2329	1.0591	1.0994	1.2838	1.0968	1.2362	1.2415	1.1734	0.9444	1.1671	0.7646	0.8365	1.2988	1.2106	0.8635	1.0556	0.9025	0.8999	0.741	0.7549	0.7328	0.6256	0.6225	0.7711	1.131	0.9199	1.0327	0.9373	0.9221	1.1018	1.0738	0.9673	0.9407	0.8974	1.089	1.1509
nicotinamide ribonucleotide (NMN)	1.0218	0.6138	0.6542	0.4663	0.4573	0.723	0.9865	1.252	1.2693	1.0135	2.1685	1.3281	1.0759	1.0554	0.8522	1.1145	1.3162	1.2037	0.8316	0.8341	0.9298	0.7952	0.7669	1.0756	1.4287	1.2487	1.1316	1.0878	1.0696	1.4241	0.8766	0.775	0.802	0.7665	0.8876	0.9304
nicotinamide riboside	1.5038	1.3531	1.4143	1.3467	1.2731	1.7669	1.0605	0.9998	0.5677	0.8694	0.6227	0.5852	1.6051	1.3701	0.9245	1.0029	1.0002	1.156	0.8716	0.639	0.6738	0.6793	0.671	0.611	1.4041	1.1965	1.2434	0.9434	1.431	1.2678	1.0147	0.7265	0.8364	0.8471	0.8956	0.9853
N-methyl-GABA																									0.8747	0.6755	0.9514	0.676	1.0187	1.1155	1.1382	1.3765	1.0906	0.8081	0.9813	1.4024
N-methylpipecolate	1.1588	1.1592	1.0099	0.9901	0.8817	1.5818	0.6633	0.6633	0.6633	0.6633	0.6633	0.6633	1.3546	0.8872	0.6633	0.6633	0.6633	0.6633	0.9635	0.6633	0.6633	0.6633	0.6633	0.6633												
N-methylproline	3.9921	3.3334	3.563	3.7736	3.7971	4.717	0.6481	0.93	0.5607	1	0.7889	1.3123	1.3927	0.8293	0.8951	0.8758	0.9351	0.8137	1.451	0.7551	0.5607	1.4577	0.7696	1.4346	1.5649	1.1024	1.2022	0.9831	1.1005	0.9892	1.0108	0.9791	0.9311	0.8973	1.0374	0.9375
N-monomethylarginine	1.4466	0.9409	1.0333	0.7106	0.7544	1.0424	1.178	1.7088	1.1439	1.1282	1.3694	1.3087	0.7596	0.7727	0.6444	0.7864	0.7354	0.8217	0.9075	0.8836	0.9667	1.0482	1.1113	1.4444	1.1301	1.1799	1.0563	1.0823	1.2645	1.3172	0.9437	0.7735	0.7361	0.7157	0.6599	0.9275
O-methyltyrosine																									1.2614	1.1124	1.3452	1.0143	1.2575	1.3507	0.9857	0.7465	0.9844	0.8448	0.7223	0.7801
ophthalmate	0.7639	1.7066	2.3201	2.2228	1.8396	2.9241	0.0691	0.0691	0.0691	0.0691	0.0691	0.0691	1.0223	0.9777	0.4147	0.1361	0.0691	0.2029	0.0691	0.0691	0.0691	0.0691	0.0691	0.0691	0.3605	0.6438	0.6977	0.5754	0.5603	0.5742	1.5239	1.3063	1.3023	1.3151	1.5142	1.7391
ornithine	1.3604	0.9758	1.1505	0.9506	0.9056	1.215	0.784	1.0039	0.8078	0.5605	0.7587	0.8025	1.2473	1.322	0.9104	1.0371	1.2406	1.3126	0.9866	0.9061	1.1178	0.9961	1.0565	1.1411	0.6965	0.6379	0.703	0.7491	0.7043	0.7314	1.4068	1.2646	1.3819	1.2509	1.5388	1.9155
oxindolylalanine	1.9066	1.7605	1.331	1.1607	1.3287	1.6305	0.4058	0.8393	0.6039	0.4676	0.4658	0.4987	0.4058	0.4058	0.4058	0.4058	0.4058	0.4058	0.4058	0.4058	0.4058	0.4058	0.4058	0.4058	1.1867	0.9751	1.0163	0.8595	1.0475	1.116	1.1243	1.0876	0.7986	0.7242	0.8336	0.9837
pantothenate (Vitamin B5)	2.1324	1.8748	1.5191	2.0467	1.8833	2.5283	0.9575	0.8305	0.7148	0.9094	0.6906	0.6423	1.4068	1.6259	0.9286	1.062	1.0353	1.1313	0.9725	1.0214	0.9786	0.9055	0.7216	0.9229	1.1518	1.0928	1.0628	0.98	1.1249	1.1978	0.975	0.9114	0.9295	0.8095	0.905	1.02
phenylacetylglycine	0.7043	0.884	1.0351	0.9398	0.8958	1.2847	0.5418	0.5071	0.3397	0.2945	0.3995	0.3484	1.243	1.0611	0.9178	0.9739	1.0261	1.3917	1.6043	1.8452	1.4872	1.3874	1.3453	1.6614	0.9964	0.7333	0.871	1.0036	0.8965	0.9134	0.9387	1.0755	1.0551	1.0561	1.1301	1.1675
phenylalanine	1.4574	1.3462	1.1526	1.2042	1.2172	1.5317	0.8818	1.1176	0.7448	0.8714	0.9259	0.8651	1.3865	1.3564	1.002	0.9964	0.9996	1.137	0.9125	0.8224	0.8689	0.8782	0.8493	1.0004	1.0778	0.9712	0.959	0.8972	1.0476	1.1601	1.0372	0.8608	0.8429	0.7905	1.0288	1.1501
phenylalanylalanine	0.6308	1.0253	0.6308	0.6308	0.6308	0.8333	1.0983	1.586	0.7939	0.837	1.5529	0.6308	0.6308	0.784	0.6308	0.6308	0.6308	0.6308	0.6308	1.0021	1.3094	0.6308	0.6308	0.9979	1.4396	0.9103	1.5043	0.5517	1.0897	1.4456	0.365	0.2763	0.37	0.4911	3.6991	3.2104
phenylalanylglycine	0.4117	0.7103	0.429	0.2284	0.2856	0.3847	1.3184	2.2362	1.1138	1.4819	2.0674	1.957	0.8998	0.7851	0.6763	0.8352	0.826	1.1793	1.1002	1.4345	1.347	1.156	0.8921	1.3045	1.7512	0.8276	1.2148	0.5277	1.1724	1.5692	0.3933	0.2783	0.4593	0.4929	3.6682	3.6031
phosphate	0.9106	0.8732	0.8187	0.8054	0.7847	0.9675	0.9458	1.0223	0.9848	0.9881	1.1462	0.9839	1.3202	1.2635	1.0824	1.2041	1.1743	1.4099	0.9743	1.0279	1.0643	1.0255	0.9053	1.0119	0.9947	0.8378	0.869	0.8138	0.8554	1.0053	1.0761	1.0186	1.0344	0.965	1.2423	1.3819
phosphocholine	1.5538	1.3107	1.4633	1.4192	1.2095	1.5856	0.8823	0.7705	0.6193	0.8266	0.6403	0.5066	1.8244	1.6521	1.3074	1.2784	1.1177	1.3614	0.7467	0.4626	0.5362	0.5375	0.6036	0.5237	1.0381	0.968	0.9663	0.8434	0.8799	0.9968	1.1272	1.0032	1.0268	0.9574	1.0096	1.2156
phosphoethanolamine (PE)	2.1036	1.9768	1.8485	1.9643	1.7437	2.0176	1.1465	1.0164	0.862	1.4284	1.0262	0.7616	1.1297	0.9836	0.806	0.8941	0.9696	0.9785	1.0826	0.7491	0.8364	0.888	0.9728	0.7965	0.7777	1.0879	1.1512	1.5464	1.1969	1.2108	0.9717	1.0283	0.9337	0.8894	0.7679	0.8898
pipecolate	0.7916	0.7777	0.7947	0.8749	0.9127	1.2342	4.2705	5.1746	2.1488	2.2165	3.0782	2.5387	1.0019	0.9745	0.6371	0.6617	0.5002	0.6448	1.3863	0.9981	0.7992	1.1328	1.0088	1.0999	1.2541	1.5249	1.3632	1.1467	1.5748	1.5564	0.8249	0.4237	0.7046	0.8533	0.6272	0.6501
proline	1.4276	1.3357	1.3805	1.3243	1.2929	1.6292	0.9142	0.9346	0.7231	0.7477	0.7248	0.6966	1.6491	1.5032	1.0773	1.1387	1.0563	1.2968	0.9437	0.7776	0.7842	0.825	0.8063	0.9087	1.0576	1.0823	1.0057	0.9597	1.0702	1.096	1.0726	0.8966	0.8184	0.8028	0.8077	0.9943
prolylglycine	1.231	1.3971	1.2175	0.8476	0.8589	1.2571	1.2436	1.775	0.6934	0.9132	1.2908	1.3487	1.316	0.9808	0.8703	0.8307	0.8904	1.0265	1.1921	0.9104	0.9155	0.8542	0.8509	1.0192	0.8279	0.857	0.9629	0.7973	1.1678	1.0093	1.1563	0.7929	1.0827	0.9907	1.0711	1.409
prolylhydroxyproline	1.3101	1.5266	1.7492	1.4884	1.4284	2.2048	0.358	0.2552	0.2648	0.2309	0.1285	0.1855	2.9348	1.9714	1.6916	1.2936	1.2587	1.5146	0.7413	0.6848	0.5598	0.675	0.5673	0.6305	1.2282	1.161	1.2145	1.3895	1.3744	1	0.2929	0.7263	0.2929	0.4177	0.6949	0.535
propionylcarnitine (C3)	1.1867	2.0906	2.8975	2.7858	2.5076	3.432	0.6617	0.6887	0.3617	0.3767	0.4285	0.4161	3.0294	2.1844	1.7634	1.489	1.3872	2.084	0.8133	0.7591	0.6227	0.7113	0.4815	0.5463	0.7353	0.678	1.046	0.5477	0.5963	0.4485	1.1854	0.954	1.0486	1.1366	2.055	1.4035
pterin	1.354	1.3242	1.2891	0.8621	0.9537	1.3483	1.174	1.3612	0.7228	0.9354	0.9194	0.8631	1.0037	0.9965	1.0326	1.0035	1.0925	1.2428	0.9301	0.9808	0.8149	0.9391	0.8294	1.4536	1.0107	0.9664	1.192	0.9893	1.112	1.0484	0.7074	0.7665	0.7248	0.8259	1.0199	1.0659
putrescine	15.0905	14.4339	15.1758	13.134	12.8246	20.4493	1.141	1.2096	0.703	1.0562	1.1845	0.9599	0.6204	0.4223	0.4027	0.3171	0.4243	0.6268	0.9948	1.0052	0.7469	1.053	0.8713	0.836	0.6989	0.5594	0.6848	0.5272	0.5428	0.5186	1.5207	1.5834	1.5113	1.3011	1.8438	2.5065
pyridoxal	1.1628	1.1522	1.2721	1.0987	0.9933	1.3902	1.2664	1.2397	0.6731	0.8717	0.8819	0.8589	1.3086	1.077	0.8565	0.883	0.8542	1.0067	1.2779	0.9369	0.9808	0.9007	0.8778	1.0696	1.1621	0.9755	1.0245	0.8369	1.04	1.1415	0.936	0.8172	0.839	0.8009	1.1142	1.1158
pyridoxamine	0.7416	0.9394	0.796	0.6471	0.6879	0.9285	1.1844	1.1737	0.7888	0.8719	0.9024	0.8532	1.2466	1.1209	0.9809	1.0191	1.0777	1.2854	1.2903	1.3025	1.4189	1.2531	0.9672	1.3206	1.104	0.9598	0.8094	0.8414	0.8459	1.0681	1.0473	1.0402	0.8523	0.8639	1.1357	1.2108
pyridoxamine phosphate																									0.4614	1.2695	0.8822	1.1793	1.4189	0.8104	1.4033	0.6185	1.1178	1.1681	0.5995	0.6654
quinolinate																									0.8942	0.834	1	1.0301	0.7595	0.7595	0.7968	0.9945	1.366	1.3012	1.3276	1.9082
riboflavin (Vitamin B2)	3.7655	3.409	5.4919	3.3118	3.364	4.6664	1.1725	0.9835	0.9272	0.9468	1.1795	1.0791	1.0165	0.6664	0.4852	0.4373	0.4693	0.7279	1.384	0.8574	0.7517	1.061	0.7863	0.9425	1.1703	1.0603	0.9397	1.2669	1.1106	1.3434	1.386	0.7775	0.7034	0.7346	0.8931	0.8369
S-1-pyrroline-5-carboxylate	1.2246	1.5016	1.4998	1.1747	1.212	1.11	0.759	0.7226	0.6393	0.7473	1.0557	0.9443	2.2299	1.4762	1.4221	0.2516	1.3117	1.5886	0.9369	0.921	0.7863	0.8466	0.5333	0.7902	0.5345	1.6306	1	0.6155	0.5345	1.1759	1.6095	0.7875	0.8684	2.3476	0.8228	1.6912
saccharopine	1.8787	1.6942	1.6629	1.6918	1.9406	2.2542	0.2944	0.3233	0.2306	0.3371	0.2571	0.2343	2.9962	3.1892	2.2029	2.3343	2.2288	2.456	0.324	0.3174	0.298	0.3066	0.3331	0.3262												
S-adenosylmethionine (SAM)	2.3388	2.1973	2.5086	2.3409	2.0886	3.1414	0.8557	0.8381	0.5161	0.6942	0.5294	0.5406	1.795	1.6658	1.1118	1.0014	0.9986	1.2857	1.0369	0.671	0.6866	0.7481	0.7756	0.7567	1.1038	0.9992	1.0008	0.8835	1.0434	0.9024	1.1111	0.7853	0.9741	0.9842	1.0984	1.1947
sarcosine	4.4271	4.4573	4.8828	4.5541	4.9213	6.2703	0.3732	0.4181	0.3133	0.2165	0.2922	0.2866	2.1255	1.9708	1.3716	1.1135	0.9619	1.4943	0.9789	0.825	0.6536	1.0211	0.7889	0.8866												
S-carboxymethyl-L-cysteine	2.2076	1.748	2.1478	1.4037	1.7451	2.4446	0.8266	1.1052	0.5794	0.6594	0.5849	0.6776	1.6338	1.518	0.9772	0.9739	1.0132	1.5195	0.9715	0.9868	0.8039	0.8924	0.7508	1.3325												
serine	1.3111	1.1701	1.264	1.0088	1.0549	1.3594	1.1869	1.3279	0.8643	0.9912	1.0363	0.9159	1.0367	0.9804	0.7233	0.7492	0.7507	0.86	1.0362	0.8875	0.927	0.9858	0.9537	1.1569	1.0033	1.0068	0.9801	1.0131	1.0947	1.2221	1.0782	0.8996	0.8741	0.832	0.7959	0.9967
serotonin	1.8957	2.0382	1.8115	1.9479	1.7537	2.6761	0.9397	0.9056	0.5766	0.7652	0.631	0.6109	1.2956	1.6625	0.8845	0.9678	0.9012	0.8806	1.098	1.2778	0.9731	1.0269	0.8034	1.0569												
S-methylcysteine sulfoxide	1.8497	1.5548	1.8515	1.1137	0.8657	1.8989	0.2089	0.2089	0.2089	0.2089	0.2089	0.2089	1	0.4881	0.2089	0.2089	0.2428	0.5673	0.2089	0.2089	0.2089	0.2089	0.2089	0.2089												
S-methylmethionine	0.9858	1.3261	0.7674	1.0264	1	1.2775	0.1804	0.1804	1.0614	0.1804	0.1804	0.1804	0.1804	0.1804	0.1804	0.1804	0.1804	0.1804	0.2217	0.1804	0.1804	0.1804	0.1804	0.1804												
spermidine	3.7718	3.572	4.2099	3.477	3.6514	5.5635	0.7641	0.9201	0.6128	0.7432	0.6133	0.6195	1.3174	1.2489	0.8066	0.7744	0.8133	1.0453	1.0578	1.0141	0.9453	1.086	0.8956	0.9859	1.2078	1.027	1.0423	0.9411	1.1575	0.973	0.9544	0.872	0.9198	0.8346	1.0823	1.1903
spermine																									1.161	1.0404	1	1.2454	1.2775	0.7986	0.5082	0.5082	0.6998	0.5082	0.5082	0.5919
stachydrine																									1.0397	1.0653	1.0121	0.892	1.0039	0.9961	0.8482	0.799	0.8269	1.0096	0.7016	1.0842
succinylcarnitine (C4-DC)																									0.6208	0.5911	0.9595	0.6436	0.7295	0.5911	1.6433	1	1.7467	1.5921	1.5944	2.289
taurine	2.7119	2.4748	2.7307	2.746	2.4677	3.297	0.8105	0.7504	0.5921	0.8112	0.6704	0.5988	1.5127	1.3673	0.9321	0.9104	0.8554	1.1299	0.9944	1.0062	0.7999	1.0984	0.8447	1.0056	1.051	0.9618	0.9591	0.9257	0.9459	1.0619	1.0875	1.0182	0.9818	0.8778	1.1257	1.3826
thiamin (Vitamin B1)	3.9721	3.0302	3.7555	3.2622	3.0397	4.3418	0.9781	1.1335	0.7476	0.8463	0.6939	0.6973	1.3593	1.425	0.892	0.9854	0.896	1.0259	1.0435	0.7797	0.7574	0.8062	0.9327	1.0146	1.4468	1.324	1.44	1.0496	1.4694	1.7594	0.8385	0.8141	0.6726	0.6383	0.9383	0.9504
thiamin monophosphate	0.4167	0.5341	0.2287	0.1479	0.2529	0.3515	0.7574	0.8138	0.7327	0.7791	1.1091	0.944	1.4245	1.4285	1.0531	1.016	1.2066	1.4763	1.0713	1.3326	1.3815	1.3346	0.984	1.2797	0.9388	0.7891	0.8324	1.0437	0.8126	0.9563	1.1091	0.9512	1.2109	1.1593	1.3924	1.5384
thioproline	1.4349	1.3207	1.3071	1.3561	1.2444	1.4587	0.8951	0.7687	0.5963	0.7649	0.6164	0.6113	1.2999	1.1732	0.9862	1.0138	1.0702	1.1349	1.0163	0.8735	0.8655	0.804	0.7864	0.9085	1.349	0.923	1.0377	0.7537	0.9449	1.1766	0.9592	0.91	1.1464	0.9623	1.5446	1.6168
threonine	2.7033	2.7322	2.2332	2.5404	2.6775	3.3717	0.596	0.699	0.5762	0.5665	0.5442	0.4998	1.5976	1.7508	1.0675	1.0996	1.0625	1.211	0.8757	0.8909	0.8308	0.835	0.7697	0.9375	1.1314	0.9366	1.0295	0.9286	1.024	1.2734	1.0988	0.976	0.8754	0.8206	0.9336	1.1001
tiglyl carnitine (C5)	2.8256	2.847	3.8215	3.1859	2.8367	4.0112	1.0616	0.9384	0.6773	0.7281	0.6088	0.564	2.0102	1.3008	1.1652	0.8919	0.9078	1.3608	1.3398	0.5977	0.6399	0.9052	0.8908	0.9098	0.819	0.9485	0.9006	0.7621	0.8551	0.7112	1.5377	1.0848	1.2378	1.3051	1.0515	1.1299
trigonelline (N'-methylnicotinate)	1.31	1.7797	1.3373	1.4172	1.1732	1.5055	0.9119	0.7648	0.7811	1.2344	0.6131	0.7661	0.2962	0.7442	0.4906	2.0911	1.0075	1.2319	0.709	0.7292	1.0448	1.2469	0.9925	0.9721	0.9998	0.8708	1.0674	0.8208	1.0002	1.0621	1.3175	0.6977	0.5882	0.9822	1.444	1.3851
trimethylamine N-oxide																									1.0338	1.0822	1.0571	1.0367	1.0766	0.9578	0.8866	0.7935	0.8277	1.0203	0.9433	0.9797
tryptamine	0.9376	1.1603	1	0.7579	1.3201	2.3649	0.6446	2.1133	0.6395	0.7687	0.6395	0.6395	0.6395	0.6395	0.6395	0.6395	0.6395	0.6395	0.6395	1.1238	1.2283	0.6395	0.7701	0.6395												
tryptophan	5.6455	5.8453	4.2489	4.5272	4.7107	5.7363	2.7446	3.6112	1.9521	2.7688	2.4691	2.2762	0.0176	0.0182	0.0158	0.0162	0.0166	0.0271	0.0471	0.0477	0.0466	0.0464	0.0364	0.0479	1.3254	1.0048	1.0233	0.9633	1.1111	1.2609	0.9952	0.8554	0.8635	0.7695	0.9395	1.1143
tryptophan betaine																									1.1088	1.1909	0.9418	1.0582	1.0699	1.1686	0.8673	0.4227	0.4916	1.246	0.6415	0.8619
tryptophylglycine	0.4972	0.4972	0.4972	0.4972	0.4972	0.4972	0.4972	0.4972	0.558	1.0881	0.4972	0.4972	0.4972	0.995	0.4972	0.4972	0.4972	0.4972	1.0803	1.3947	1.3092	1.005	0.811	0.9605	2.0928	0.8384	1.4003	0.5066	1.1616	1.7692	0.4212	0.2801	0.5866	0.7775	5.7361	4.6387
tyrosine	1.7744	1.5291	1.4332	1.259	1.4159	1.7117	0.9486	1.2675	0.8211	0.906	1.0014	0.8774	1.5513	1.2558	1.003	0.8813	0.9372	1.153	0.9489	0.8015	0.8534	0.8481	0.9563	0.9986	1.1419	0.9553	0.9626	1.0374	1.1903	1.329	1.2011	0.785	0.7978	0.8511	0.8986	1.1276
UMP	1.3607	1.1651	1.4387	1.5556	1.5012	1.8213	1.0682	0.9098	0.9855	1.0145	0.9238	0.8632	1.4361	1.3385	0.949	1.0538	0.9177	1.0246	0.6495	0.7232	0.7169	0.6818	0.5687	0.7565	0.8808	0.8378	1.0151	0.964	0.8592	0.9759	1.1655	1.1333	1.1197	0.9849	1.1793	1.3534
uracil	2.3676	1.9109	2.421	1.9631	1.7976	2.5311	0.8404	0.8901	0.5728	0.7323	0.4726	0.4711	1.386	1.482	0.9158	1.079	1.0964	1.2327	1.1235	0.6823	0.7306	0.8525	0.921	0.7968	1.3604	1.2505	1.0901	0.9133	1.1532	1.3154	1.0754	0.9246	0.7431	0.622	0.5702	0.6892
urate																									0.7368	0.5523	0.6712	0.9746	0.7544	0.6316	1.2934	1.0254	1.2474	1.5661	1.2417	1.4674
urea	0.9332	0.8432	0.7625	0.6581	0.8059	1.2138	0.9995	0.9777	0.7414	0.6349	0.6821	0.8303	1.117	1.0083	0.7813	1.0128	1.0005	1.1623	1.129	1.269	1.1816	1.031	1.0114	1.2724												
valine	1.6206	1.41	1.3031	1.2167	1.2566	1.7189	0.899	1.2076	0.8296	0.9861	0.9322	0.9264	1.1856	1.2959	0.841	0.9601	0.912	1.0309	0.9933	0.9553	1.0067	0.9351	0.8932	1.0753	1.2196	1.0575	0.9872	0.9191	0.965	1.2855	1.059	1.0128	0.8691	0.8095	0.9696	1.1851
valylleucine	0.8502	0.5286	0.8212	0.5286	0.5286	1.4112	0.5286	1.1658	0.5286	0.5286	0.5286	0.9775	1.1225	1.2138	0.5286	0.5286	0.5286	0.5286	1.0225	0.5286	0.5286	0.5866	0.5286	0.5286	1.1105	0.5493	0.5493	0.5493	0.5493	0.8895	0.5493	0.5493	0.5493	0.7503	1.7931	1.9272
X - 10445																									0.7687	0.6844	0.5781	0.6168	0.5783	0.715	1.93	1.6651	1.6586	1.3901	1.2313	1.6673
X - 11677																									1.38	0.9741	1.2433	0.922	1.0885	1.2904	1.0109	0.8817	0.9233	0.8609	0.9891	1.2929
X - 11787	2.1574	2.4403	1.6895	1.9715	2.3307	2.9002	0.1019	0.1019	0.1019	0.1019	0.1019	0.1019	1.5524	1.6768	1	0.8152	1.034	0.9849	0.359	0.3032	0.2787	0.3362	0.3993	0.3421												
X - 12100	2.3235	1.8403	2.4306	1.982	1.7748	2.8196	0.6001	0.5946	0.4031	0.3758	0.3528	0.3993	0.5157	0.4861	0.3393	0.3704	0.3537	0.4325	1.9953	1.4837	1.3999	1.5907	1.4948	1.7761	0.9697	0.8189	0.854	0.759	0.9127	0.9617	1.4651	1.1706	1.2787	1.0303	1.2521	1.4756
X - 12101	6.1065	5.4149	6.944	6.0251	5.2355	7.4847	0.599	0.5099	0.3542	0.6609	0.2995	0.2995	1.6713	1.1771	0.8361	0.9326	0.821	0.909	1.585	1	0.742	1.2276	1.1621	0.965												
X - 12117	0.9787	0.5666	1.4717	0.2856	0.9958	0.2856	1.0877	1.1938	0.2856	0.2856	1.2044	0.2856	1.132	0.2856	0.9101	0.5284	0.2856	1.2369	1.0144	0.5975	0.6359	1.183	0.9097	1.0042	0.7895	0.7942	0.7895	1.0658	1.1182	0.7895	1.2951	0.9342	1.1868	1.3746	0.9338	0.928
X - 12127	0.9888	0.7275	0.8248	0.8049	0.7714	1.1847	1.2315	1.0937	1.0112	0.8923	0.6821	0.7204	1.1157	1.0714	0.7451	0.8416	0.7842	0.8116	2.0532	1.6883	1.5526	1.5122	1.3309	1.53												
X - 12462																									1.2013	0.8875	0.9928	0.8161	1.0265	1.2233	1.1117	0.8745	0.9537	0.8555	1.0072	1.063
X - 14056	1.5213	1.2841	1.6228	1.4966	1.4259	2.1258	0.9992	0.9583	0.6671	0.6575	0.5411	0.6866	1.5926	3.2909	1.0856	0.9339	1.0008	1.1974	1.1036	0.709	0.6839	0.7632	0.7032	0.964	1.7633	0.896	1.4212	1.8078	1.5516	2.1235	1.104	0.7028	0.7786	0.7192	0.8352	0.8325
X - 15161																									0.5073	0.6144	0.4574	0.8252	0.7135	0.4988	1.7919	1.4949	1.9544	1.7135	1.1748	1.556
X - 21283																									0.9092	0.7819	0.7098	1.0207	0.9095	0.8339	1.1517	0.9793	1.2582	1.4201	1.3242	1.4217
X - 23593	2.2414	2.3295	2.3131	2.0776	2.2939	2.6705	0.7589	0.7315	0.5137	0.6919	0.4189	0.544	1.5578	1.4576	0.9327	0.9974	0.9827	1.1119	1.21	1.0026	0.9008	1.0315	0.8838	0.9782	0.7926	0.8748	0.8861	0.8311	0.9757	0.8964	1.4723	1.0243	1.1454	1.0742	1.1343	1.2667
X - 23639	1.8903	2.9491	2.1196	2.571	2.6699	3.3504	0.2293	0.266	0.339	0.3003	0.3183	0.2462	1.8488	1.8853	1.0873	1.0988	1.2148	1.622	0.7567	0.9127	0.7409	0.7672	0.5158	0.7478	1.0787	0.6404	1.0008	0.8064	0.8503	0.9992	1.2472	0.8783	1.1396	1.3004	0.9945	1.2092
X - 23644																									0.2447	0.9605	0.6865	1.0395	0.2447	0.2447	0.2447	0.2447	1.2751	2.0692	0.2447	0.2447
X - 23645	0.4301	0.6872	0.565	0.5881	0.633	0.7428	1.0665	0.8227	0.5481	0.9246	0.9617	1.0384	1.6587	1.3769	1.232	1.2276	0.9727	1.7064	1.1856	1.151	1.2468	1.1552	0.9813	1.0187												
X - 23654																									1.9623	0.9406	0.6412	2.2769	0.8098	0.9884	2.8383	0.783	2.3181	1.5594	0.9823	1.0116
X - 23665	2.1844	1.1061	2.6036	0.3536	1.1205	4.7188	0.7613	0.7921	0.819	0.6055	0.3536	0.8486	2.7317	4.3229	1.2895	1.1398	0.8939	0.837	0.6201	0.3536	0.3536	0.3536	0.3536	0.3536												
X - 23739	5.2181	3.515	4.6901	5.2899	4.1588	5.0941	0.1383	0.0529	0.0505	0.1717	0.0505	0.0513	1.8264	1.858	1.2089	1.0139	0.8073	1	1.1447	0.3309	0.2225	0.4872	0.6307	0.3033												
X - 23780																									1.5761	1	0.7915	0.811	1.0511	0.785	0.785	0.785	1.1178	0.785	1.1797	0.8467
X - 24243																									1.0682	0.9456	1.042	0.5585	0.6694	1.0596	0.8314	1.3874	0.958	0.6312	1.4387	1.3661
X - 24412																									1.0024	0.9171	0.7634	0.9257	0.7764	1.0947	1.2021	1.2397	1.0648	0.8787	1.0273	0.9976
X - 24425																									0.5649	1.3029	1.0099	1	1.4245	0.5649	0.8877	0.5649	0.5649	0.9824	0.5649	0.5649
X - 24475																									1.2304	0.9012	0.4045	0.9089	1.4723	1.7634	1.1509	0.4045	1.3183	1	0.9678	0.9021
X - 24518																									0.6769	0.7204	1.036	0.9688	0.9148	0.8119	0.8214	1.2379	1.0312	1.0457	1.1343	1.2595
X - 24697																									0.9068	0.3103	0.4722	0.193	0.2978	0.5067	1.0932	1.4966	1.4271	1.1287	3.5065	3.6211
X - 24728																									1.2836	0.9829	0.8684	1.0171	0.8712	0.922	1.8495	0.7229	0.9662	1.3495	1.0551	1.2016
X - 24729																									1.0043	0.8157	0.824	0.8763	1.1011	1.1823	1.6112	1.6932	0.9269	0.9641	0.9957	1.1594
X - 24730																									0.5961	0.4571	0.6206	0.4127	0.3781	0.4544	1.4543	1.4581	1.3794	1.5296	1.8823	2.0686
X - 24807																									0.2881	0.3165	0.2881	1	0.6514	0.2881	2.9368	1.888	3.3526	2.8439	0.2881	0.2975
X - 25109																									0.8459	0.9208	0.8528	1.41	1.5512	0.8097	0.9873	0.5943	1.1533	1.0127	1.0446	1.6556
X - 25491																									0.7769	0.515	0.643	0.5341	0.1359	1.5509	1.0125	0.9875	1.1869	1.0723	1.4471	1.4718
X - 25563																									1.7338	0.8348	1.3862	0.5411	1.1652	1.6075	0.5167	0.4369	0.6336	0.5616	2.0276	2.2504
X - 25828																									0.8367	0.8744	0.7211	0.7685	0.7951	0.9856	1.0526	1.0144	1.2449	1.0267	1.2187	1.452
X - 25932																									0.5246	0.4556	0.4962	0.5047	0.5009	0.5643	1.7699	1.4357	1.657	1.6029	1.693	2.0561
X - 25936																									0.7336	0.4479	0.7249	0.6918	0.5561	0.4699	2.4177	1.6218	1.6151	1.2729	1.2664	1.6974
X - 26035																									0.9747	0.9733	0.786	0.8762	1.0446	1.1176	1.1376	0.8122	1.0253	0.9329	1.3333	1.3379
xanthine	4.5083	3.8291	3.295	3.2605	2.4771	2.4205	1.0771	0.9171	0.3436	0.8047	0.3197	0.2142	1.939	3.0165	1.7558	1.1963	0.9431	0.7537	1.0569	0.7007	0.7062	0.87	0.8495	0.5749	0.8852	0.6305	0.7232	0.9372	0.902	0.9057	1.5174	1.0794	1.3532	1.0628	1.4651	1.6063
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	SUPER PATHWAY	SUB PATHWAY	COMP ID	PLATFORM	CHEMICAL ID	RI	MASS	PUBCHEM	CAS	KEGG	HMDB
(N(1) + N(8))-acetylspermidine	Amino Acid	Polyamine Metabolism	57814	LC/MS Pos Early	100016038	3080	188.1757	123689;496		C00612,C01029	HMDB0001276,HMDB0002189
(R)-3-hydroxybutyrylcarnitine	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Hydroxy)	43264	LC/MS Pos Early	100003926	2400	248.1493	53481617			HMDB0013127
(S)-3-hydroxybutyrylcarnitine	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Hydroxy)	52984	LC/MS Pos Early	100009271	2340	248.1493	71464477			HMDB0013127
1-methyl-4-imidazoleacetate	Amino Acid	Histidine Metabolism	32350	LC/MS Pos Early	100001208	2064	141.0659	75810	2625-49-2	C05828	HMDB0002820
1-methyl-5-imidazoleacetate	Amino Acid	Histidine Metabolism	62946	LC/MS Pos Early	100002910	1989	141.0659	6451814	4200-48-0		HMDB04988
1-methyl-5-imidazolelactate	Amino Acid	Histidine Metabolism	64596	LC/MS Pos Early	100021478	1995	171.0764		2022510-60-5
1-methyladenine	Nucleotide	Purine Metabolism, Adenine containing	1527	LC/MS Pos Early	54	2133	150.0774	135398646	5142-22-3	C02216	HMDB0011599
1-methyladenosine	Nucleotide	Purine Metabolism, Adenine containing	15650	LC/MS Pos Early	1242	2120	282.1197	27476	15763-06-1	C02494	HMDB0003331
1-methylhistidine	Amino Acid	Histidine Metabolism	30460	LC/MS Pos Early	100001051	2755	170.0924	92105	332-80-9	C01152	HMDB0000001
1-methylnicotinamide	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	27665	LC/MS Pos Early	55	1940	137.0709	457	1005-24-9	C02918	HMDB0000699
2-aminoadipate	Amino Acid	Lysine Metabolism	6146	LC/MS Pos Early	381	1912	162.0761	92136	542-32-5;1118-90-7	C00956	HMDB0000510
2'-deoxyadenosine	Nucleotide	Purine Metabolism, Adenine containing	1553	LC/MS Pos Early	211	2252	252.1091	13730	16373-93-6	C00559	HMDB0000101
2'-deoxyadenosine 5'-monophosphate	Nucleotide	Purine Metabolism, Adenine containing	46333	LC/MS Pos Early	100000485	1284	332.0755	12599	653-63-4	C00360	HMDB0000905
2'-deoxycytidine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	15949	LC/MS Pos Early	100000125	2193	228.0979	13711	951-77-9	C00881	HMDB0000014
2-hydroxyglutarate	Lipid	Fatty Acid, Dicarboxylate	37253	LC/MS Pos Early	100002070	958	131.0339	43	40951-21-1	C02630	HMDB0059655
2-methylbutyrylcarnitine (C5)	Amino Acid	Leucine, Isoleucine and Valine Metabolism	45095	LC/MS Pos Early	100001509	3050	246.17	6426901	31023-25-3		HMDB0000378
2'-O-methylcytidine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	57554	LC/MS Pos Early	100010895	2411	258.1085	150971	2140-72-9
2-oxoarginine*	Amino Acid	Urea cycle; Arginine and Proline Metabolism	55072	LC/MS Pos Early	100002784	1760	174.0873	558	663193	C03771	HMDB0004225
3-amino-2-piperidone	Amino Acid	Urea cycle; Arginine and Proline Metabolism	62853	LC/MS Pos Early	100020361	2065	115.0866	5200225	1892-22-4		HMDB0000323
3-aminoisobutyrate	Nucleotide	Pyrimidine Metabolism, Thymine containing	1566	LC/MS Pos Early	1114	2190	104.0706	64956	10569-72-9;214139-20-5	C05145	HMDB0002166
3-formylindole	Xenobiotics	Food Component/Plant	62863	LC/MS Pos Early	100020219	2736	146.06	10256	487-89-8	C08493	HMDB29737
3-hydroxyhexanoylcarnitine (1)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Hydroxy)	62557	LC/MS Pos Early	100020825	2918	276.1806
3-methoxytyrosine	Amino Acid	Tyrosine Metabolism	12017	LC/MS Pos Early	1342	2555	212.0917	9307	300-48-1		HMDB0001434
3-methylcytidine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	35132	LC/MS Pos Early	100001466	2176	258.1085	14237477	21028-20-6		HMDB0240577
3-methylhistidine	Amino Acid	Histidine Metabolism	15677	LC/MS Pos Early	100000042	2670	170.0924	64969	368-16-1	C01152	HMDB0000479
3-phosphoglycerate	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	1414	LC/MS Pos Early	132	590	187.0002	724	80731-10-8	C00597	HMDB0000807
3-phosphoserine	Amino Acid	Glycine, Serine and Threonine Metabolism	543	LC/MS Pos Early	133	591	186.0162	68841	407-41-0	C02532,C01005	HMDB0000272,HMDB0001721
3-ureidopropionate	Nucleotide	Pyrimidine Metabolism, Uracil containing	3155	LC/MS Pos Early	1053	875	133.0608	111	462-88-4	C02642	HMDB0000026
4-acetamidobutanoate	Amino Acid	Polyamine Metabolism	1558	LC/MS Pos Early	1113	1350	146.0812	18189	3025-96-5	C02946	HMDB0003681
4-guanidinobutanoate	Amino Acid	Guanidino and Acetamido Metabolism	15681	LC/MS Pos Early	100000096	2320	146.0924	500	463-003;463-00-3	C01035	HMDB0003464
4-hydroxyglutamate	Amino Acid	Glutamate Metabolism	40499	LC/MS Pos Early	100002544	1141	164.0554	439902	2485-33-8	C03079	HMDB0001344
4-imidazoleacetate	Amino Acid	Histidine Metabolism	32349	LC/MS Pos Early	100001207	2055	127.0502	96215	645-65-8	C02835	HMDB0002024
5'- GMP	Nucleotide	Purine Metabolism, Guanine containing	2849	LC/MS Pos Early	347	800	364.0653	6804	1333479	C00144	HMDB0001397
5-(2-Hydroxyethyl)-4-methylthiazole	Cofactors and Vitamins	Thiamine Metabolism	27673	LC/MS Pos Early	100000098	2310	144.0478	1136	137-00-8	C04294	HMDB0032985
5-(galactosylhydroxy)-L-lysine	Amino Acid	Lysine Metabolism	43582	LC/MS Pos Early	100002462	2755	325.1606	66995551	32448-36-5
5,6-dihydrothymine	Nucleotide	Pyrimidine Metabolism, Thymine containing	1418	LC/MS Pos Early	158	1280	129.0659	93556	696-04-8	C00906	HMDB0000079
5,6-dihydrouridine	Nucleotide	Pyrimidine Metabolism, Uracil containing	61833	LC/MS Pos Early	100001425	780	247.0925	94312	1361384		HMDB0000497
5-aminovalerate	Amino Acid	Lysine Metabolism	18319	LC/MS Pos Early	100000454	2220	118.0863	138	660-88-8	C00431	HMDB0003355
5-hydroxylysine	Amino Acid	Lysine Metabolism	15685	LC/MS Pos Early	100000054	2790	163.1077	3032849	13204-98-3	C16741	HMDB0000450
5-methylcytidine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	22119	LC/MS Pos Early	100000763	2227	258.1085	92918	2140-61-6		HMDB0000982
5-methylcytosine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	21106	LC/MS Pos Early	1049	2195	126.0662	65040	58366-64-6	C02376	HMDB0002894
5-methylnorleucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	43546	LC/MS Pos Early	100004549	3116	146.1176	94817	31872-98-7
5-methylthioadenosine (MTA)	Amino Acid	Polyamine Metabolism	1419	LC/MS Pos Early	212	2752	298.0968	439176	2457-80-9	C00170	HMDB0001173
6-oxopiperidine-2-carboxylate	Amino Acid	Lysine Metabolism	43231	LC/MS Pos Early	100004499	1432	144.0655	3014237	34622-39-4		HMDB0061705
7-methylguanine	Nucleotide	Purine Metabolism, Guanine containing	35114	LC/MS Pos Early	100001456	2175	166.0723	135398679	578-76-7	C02242	HMDB0000897
acetylcarnitine (C2)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Short Chain)	32198	LC/MS Pos Early	100000802	2282	204.123	7045767	5080-50-2	C02571	HMDB0000201
adenine	Nucleotide	Purine Metabolism, Adenine containing	554	LC/MS Pos Early	880	2221	136.0618	190	73-24-5	C00147	HMDB0000034
adenosine	Nucleotide	Purine Metabolism, Adenine containing	555	LC/MS Pos Early	798	2169	268.104	60961	58-61-7	C00212	HMDB0000050
alanine	Amino Acid	Alanine and Aspartate Metabolism	1126	LC/MS Pos Early	811	1700	90.055	5950	56-41-7	C00041	HMDB0000161
alanylleucine	Peptide	Dipeptide	37093	LC/MS Pos Early	100001890	3055	203.139	259583	1638-60-4		HMDB0028691
AMP	Nucleotide	Purine Metabolism, Adenine containing	32342	LC/MS Pos Early	209	1013	348.0704	6083	149022-20-8	C00020	HMDB0000045
anserine	Amino Acid	Histidine Metabolism	15747	LC/MS Pos Early	100000044	2924	241.1295	112072	10030-52-1	C01262	HMDB0000194
arginine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	1638	LC/MS Pos Early	231	2825	175.119	6322	1119-34-2	C00062	HMDB0000517
argininosuccinate	Amino Acid	Urea cycle; Arginine and Proline Metabolism	15497	LC/MS Pos Early	232	2745	291.1299	60150382	156637-58-0	C03406	HMDB0000052
asparagine	Amino Acid	Alanine and Aspartate Metabolism	512	LC/MS Pos Early	917	1225	133.0608	6267	70-47-3	C00152	HMDB0000168
aspartate	Amino Acid	Alanine and Aspartate Metabolism	443	LC/MS Pos Early	234	1165	134.0448	5960	56-84-8	C00049	HMDB0000191
benzoylcarnitine*	Xenobiotics	Chemical	43265	LC/MS Pos Early	100004555	3041	266.1387		105450-08-6
beta-alanine	Nucleotide	Pyrimidine Metabolism, Uracil containing	55	LC/MS Pos Early	244	1905	90.055	239	56-41-7;107-95-9	C00099	HMDB0000056
beta-guanidinopropanoate	Xenobiotics	Food Component/Plant	35101	LC/MS Pos Early	100001411	2145	132.0768	67701	353-09-3	C03065	HMDB0013222
beta-hydroxyisovaleroylcarnitine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	35433	LC/MS Pos Early	100001594	2584	262.1649		99159-87-2
betaine	Amino Acid	Glycine, Serine and Threonine Metabolism	3141	LC/MS Pos Early	799	1064	118.0863	247	107-43-7	C00719	HMDB0000043
betaine aldehyde	Amino Acid	Glycine, Serine and Threonine Metabolism	15499	LC/MS Pos Early	1219	1915	120.1019	249	7758-31-8	C00576	HMDB0001252
butyrylcarnitine (C4)	Lipid	Fatty Acid Metabolism (also BCAA Metabolism)	32412	LC/MS Pos Early	100001054	2860	232.1543	439829	25576-40-3	C02862	HMDB0002013
cadaverine	Amino Acid	Lysine Metabolism	15308	LC/MS Pos Early	100000110	3036	103.123	273	462-94-2;1476-39-7	C01672	HMDB0002322
carboxyethyl-GABA	Amino Acid	Glutamate Metabolism	40007	LC/MS Pos Early	100003260	2085	176.0917	2572	908055		HMDB0002201
carnitine	Lipid	Carnitine Metabolism	15500	LC/MS Pos Early	100000007	1978	162.1125	288	461-05-2	C00487,C00308	HMDB0000062
carnosine	Amino Acid	Histidine Metabolism	1768	LC/MS Pos Early	249	2942	227.1139	439224	305-84-0	C00386	HMDB0000033
C-glycosyltryptophan	Amino Acid	Tryptophan Metabolism	48782	LC/MS Pos Early	100006379	2700	367.15	10981970	180509-18-6		HMDB0240296
choline	Lipid	Phospholipid Metabolism	15506	LC/MS Pos Early	1256	1961	104.107	305	67-48-1	C00114	HMDB0000097
citrulline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	2132	LC/MS Pos Early	391	1520	176.103	9750	372-75-8	C00327	HMDB0000904
CMP	Nucleotide	Pyrimidine Metabolism, Cytidine containing	2372	LC/MS Pos Early	282	835	324.0591	6131	63-37-6	C00055	HMDB0000095
creatine	Amino Acid	Creatine Metabolism	27718	LC/MS Pos Early	1221	1947	132.0768	586	57-00-1	C00300	HMDB0000064
creatinine	Amino Acid	Creatine Metabolism	513	LC/MS Pos Early	275	2055	114.0662	588	60-27-5	C00791	HMDB0000562
cystathionine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	15705	LC/MS Pos Early	310	2270	223.0747	439258	535-34-2	C02291	HMDB0000099
cysteine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	1868	LC/MS Pos Early	800	1475	122.027	5862	52-90-4;56-89-3	C00097	HMDB0000574
cysteine-glutathione disulfide	Amino Acid	Glutathione Metabolism	35159	LC/MS Pos Early	100001437	2465	427.0952	3080690	13081-14-6	R00900	HMDB0000656
cysteinylglycine	Amino Acid	Glutathione Metabolism	35637	LC/MS Pos Early	278	2132	179.0485	439498	19246-18-5	C01419	HMDB0000078
cysteinylglycine disulfide*	Amino Acid	Glutathione Metabolism	62103	LC/MS Pos Early	100002466	2547	298.0526	22833544	70555-24-7		HMDB0000709
cystine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	56	LC/MS Pos Early	279	2000	241.0311	67678	56-89-3	C00491	HMDB0000192
cytidine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	514	LC/MS Pos Early	827	2124	244.0928	6175	65-46-3	C00475	HMDB0000089
cytosine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	573	LC/MS Pos Early	881	2060	112.0505	597	71-30-7	C00380	HMDB0000630
dCMP	Nucleotide	Pyrimidine Metabolism, Cytidine containing	533	LC/MS Pos Early	298	975	308.0642	13945	1032-65-1	C00239	HMDB0001202
deoxycarnitine	Lipid	Carnitine Metabolism	36747	LC/MS Pos Early	100001662	2052	146.1176	22620	6249-56-5	C01181	HMDB0001161
diacetylchitobiose	Carbohydrate	Aminosugar Metabolism	35158	LC/MS Pos Early	100001492	790	425.1766	439544	35061-50-8	C01674	HMDB0003556
dimethylarginine (ADMA + SDMA)	Amino Acid	Urea cycle; Arginine and Proline Metabolism	36808	LC/MS Pos Early	100001810	2850	203.1503	123831;169148	102783-24-4	C21189,C03626	HMDB0003334,HMDB0001539
dimethylglycine	Amino Acid	Glycine, Serine and Threonine Metabolism	5086	LC/MS Pos Early	806	1104	104.0706	673	1118-68-9	C03626	HMDB0000092
ectoine	Xenobiotics	Chemical	35651	LC/MS Pos Early	100001635	1980	143.0815	126041	96702-03-3	C06231
ergothioneine	Xenobiotics	Food Component/Plant	37459	LC/MS Pos Early	100002154	850	230.0958	5351619	58511-63-0	C05570	HMDB0003045
formiminoglutamate	Amino Acid	Histidine Metabolism	43493	LC/MS Pos Early	100002500	1880	175.0713	439233	816-90-0	C00439	HMDB0000854
fructosyllysine	Amino Acid	Lysine Metabolism	46227	LC/MS Pos Early	100005373	2784	309.1656	9839580	21291-40-7		HMDB0034879
gamma-glutamyl-2-aminobutyrate	Peptide	Gamma-glutamyl Amino Acid	37092	LC/MS Pos Early	100001502	2380	233.1132		16869-42-4
gamma-glutamylalanine	Peptide	Gamma-glutamyl Amino Acid	37063	LC/MS Pos Early	100001843	1986	219.0976	440103	5875-41-2	C03738	HMDB0029142
gamma-glutamyl-alpha-lysine	Peptide	Gamma-glutamyl Amino Acid	55015	LC/MS Pos Early	100010901	2784	276.1554	65254
gamma-glutamylcitrulline*	Peptide	Gamma-glutamyl Amino Acid	62104	LC/MS Pos Early	100020241	1644	305.1456
gamma-glutamylcysteine	Peptide	Gamma-glutamyl Amino Acid	1778	LC/MS Pos Early	1036	2118	251.0696	123938	636-58-8	C00669	HMDB0001049
gamma-glutamyl-epsilon-lysine	Peptide	Gamma-glutamyl Amino Acid	33934	LC/MS Pos Early	100001262	2725	276.1554	7015685	17105-15-6		HMDB0003869
gamma-glutamylglutamate	Peptide	Gamma-glutamyl Amino Acid	36738	LC/MS Pos Early	331	1775	277.103	92865	1116-22-9	C05282	HMDB0011737
gamma-glutamylglutamine	Peptide	Gamma-glutamyl Amino Acid	2730	LC/MS Pos Early	1140	1430	276.119	150914	10148-81-9	C05283	HMDB0011738
gamma-glutamylglycine	Peptide	Gamma-glutamyl Amino Acid	33949	LC/MS Pos Early	100001294	1535	205.0819	100099	1948-29-4		HMDB0011667
gamma-glutamylhistidine	Peptide	Gamma-glutamyl Amino Acid	18245	LC/MS Pos Early	1235	2740	285.1194	7017195	37460-15-4		HMDB0029151
gamma-glutamylisoleucine*	Peptide	Gamma-glutamyl Amino Acid	34456	LC/MS Pos Early	100001485	2940	261.1445	22885096			HMDB0011170
gamma-glutamylleucine	Peptide	Gamma-glutamyl Amino Acid	18369	LC/MS Pos Early	1268	2991	261.1445	151023	2566-39-4		HMDB0011171
gamma-glutamylmethionine	Peptide	Gamma-glutamyl Amino Acid	44872	LC/MS Pos Early	100001313	2640	279.1009	7009567	17663-87-5		HMDB0029155
gamma-glutamylphenylalanine	Peptide	Gamma-glutamyl Amino Acid	33422	LC/MS Pos Early	100000491	2992	295.1289	111299	7432-24-8		HMDB0000594
gamma-glutamylserine	Peptide	Gamma-glutamyl Amino Acid	54914	LC/MS Pos Early	100009231	1351	235.0925	22844748	5875-35-4		HMDB0029158
gamma-glutamylthreonine	Peptide	Gamma-glutamyl Amino Acid	33364	LC/MS Pos Early	100001314	1750	249.1081	76078708	5652-48-2		HMDB0029159
gamma-glutamyltyrosine	Peptide	Gamma-glutamyl Amino Acid	2734	LC/MS Pos Early	1102	2518	311.1238	94340	7432-23-7		HMDB0011741
gamma-glutamylvaline	Peptide	Gamma-glutamyl Amino Acid	43829	LC/MS Pos Early	100001126	2700	247.1289	7015683	2746-34-1		HMDB0011172
glutamate	Amino Acid	Glutamate Metabolism	57	LC/MS Pos Early	561	1500	148.0604	33032	56-86-0	C00025,C00217	HMDB0000148
glutamate, gamma-methyl ester	Amino Acid	Glutamate Metabolism	33487	LC/MS Pos Early	100001103	2170	162.0761	68662	1499-55-4;1499-55-4		HMDB0061715
glutamine	Amino Acid	Glutamate Metabolism	53	LC/MS Pos Early	563	1291	147.0764	5961	56-85-9	C00064	HMDB0000641
glutamine_degradant*	Partially Characterized Molecules	Partially Characterized Molecules	46225	LC/MS Pos Early	100001540	1900	129.0659		2353-44-8
glutathione, oxidized (GSSG)	Amino Acid	Glutathione Metabolism	38783	LC/MS Pos Early	448	2667	307.0833	65359	103239-24-3	D00031,C00127	HMDB0003337
glutathione, reduced (GSH)	Amino Acid	Glutathione Metabolism	2127	LC/MS Pos Early	496	2000	308.0911	124886	70-18-8	D00014,C00051	HMDB0000125
glycerol 3-phosphate	Lipid	Glycerolipid Metabolism	43847	LC/MS Pos Early	100000258	580	173.021	754	29849-82-9	C0093	HMDB0000126
glycerophosphoethanolamine	Lipid	Phospholipid Metabolism	37455	LC/MS Pos Early	100001620	659	216.0632	123874	33049-08-0	C01233	HMDB0000114
glycerophosphorylcholine (GPC)	Lipid	Phospholipid Metabolism	15990	LC/MS Pos Early	100000269	672	258.1101	71920	28319-77-9	C00670	HMDB0000086
glycerophosphoserine*	Lipid	Phospholipid Metabolism	57404	LC/MS Pos Early	100015666	577	260.053	3081457
glycine	Amino Acid	Glycine, Serine and Threonine Metabolism	58	LC/MS Pos Early	340	1375	76.0393	750	56-40-6	C00037	HMDB0000123
glycylisoleucine	Peptide	Dipeptide	36659	LC/MS Pos Early	100001790	3002	189.1234	259613	19461-38-2		HMDB0028844
glycylleucine	Peptide	Dipeptide	34398	LC/MS Pos Early	100001258	3059	189.1234	92843	869-19-2	C02155	HMDB0000759
glycylvaline	Peptide	Dipeptide	18357	LC/MS Pos Early	100000487	2734	175.1077	2724807	1963-21-9		HMDB0028854
guanidinoacetate	Amino Acid	Creatine Metabolism	43802	LC/MS Pos Early	344	1937	118.0611	763	352-97-6	C00581	HMDB0000128
guanine	Nucleotide	Purine Metabolism, Guanine containing	32352	LC/MS Pos Early	172	2032	152.0567	135398634	73-40-5	C00242	HMDB0000132
hexanoylcarnitine (C6)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Medium Chain)	32328	LC/MS Pos Early	100000781	3358	260.1856	6426853	6920-35-0		HMDB0000756
homoarginine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	22137	LC/MS Pos Early	100000961	2882	189.1346	9085	156-86-5	C01924	HMDB0000670
homocitrulline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	22138	LC/MS Pos Early	100000963	1908	190.1186	65072	1190-49-4	C02427	HMDB0000679
homocysteine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	15128	LC/MS Pos Early	311	2155	136.0427	778	454-29-5	C00155	HMDB0000742
homostachydrine*	Xenobiotics	Food Component/Plant	33009	LC/MS Pos Early	100001550	1750	158.1176	441447	1195-94-4	C08283	HMDB0033433
hydroxyasparagine	Amino Acid	Alanine and Aspartate Metabolism	62060	LC/MS Pos Early	100020205	1149	149.0557	15991574		C20631	HMDB32332
hydroxy-N6,N6,N6-trimethyllysine*	Amino Acid	Lysine Metabolism	62959	LC/MS Pos Early	100021123	2759	205.1547
hydroxyproline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	32306	LC/MS Pos Early	1001	1064	132.0655	5810	51-35-4	C01157	HMDB0000725
hypotaurine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	590	LC/MS Pos Early	358	724	110.027	107812	300-84-5	C00519	HMDB0000965
imidazole lactate	Amino Acid	Histidine Metabolism	15716	LC/MS Pos Early	100000263	2040	157.0608	793	14403-45-3	C05568	HMDB0002320
imidazole propionate	Amino Acid	Histidine Metabolism	40730	LC/MS Pos Early	100003434	2263	141.0659	70630	1074-59-5		HMDB0002271
inosine 5'-monophosphate (IMP)	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	2133	LC/MS Pos Early	362	650	349.0544	8582	4691-65-0	C00130	HMDB0000175
isobutyrylcarnitine (C4)	Amino Acid	Leucine, Isoleucine and Valine Metabolism	33441	LC/MS Pos Early	100001055	2810	232.1543	168379	25518-49-4		HMDB0000736
isoleucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	1125	LC/MS Pos Early	376	2800	132.1019	6306	73-32-5	C16424,C00407,C06418	HMDB0000172
isoleucylhydroxyproline*	Peptide	Dipeptide Derivative	63051	LC/MS Pos Early	100021262	2707	245.1496	61158802			HMDB0028908
isovalerylcarnitine (C5)	Amino Acid	Leucine, Isoleucine and Valine Metabolism	34407	LC/MS Pos Early	100001393	3085	246.17	169235	31023-24-2	C20826	HMDB0000688
kynurenate	Amino Acid	Tryptophan Metabolism	1417	LC/MS Pos Early	98	2385	190.0499	3845	492-27-3	C01717	HMDB0000715
kynurenine	Amino Acid	Tryptophan Metabolism	15140	LC/MS Pos Early	100000265	2739	209.0921	161166	2922-83-0	C00328	HMDB0000684
lanthionine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	42002	LC/MS Pos Early	100003892	1730	209.0591	98504	468821
leucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	60	LC/MS Pos Early	397	2864	132.1019	6106	61-90-5	C00123	HMDB0000687
leucylglutamine*	Peptide	Dipeptide	48189	LC/MS Pos Early	100003183	2620	260.1605	4305457			HMDB0028927
leucylglycine	Peptide	Dipeptide	40045	LC/MS Pos Early	100003185	2778	189.1234	79070	686-50-0		HMDB0028929
lysine	Amino Acid	Lysine Metabolism	1301	LC/MS Pos Early	407	2850	147.1128	5962	56-87-1	C00047,C00739	HMDB0003405
methionine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	1302	LC/MS Pos Early	415	2526	150.0583	6137	63-68-3	C00073	HMDB0000696
methionine sulfone	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	44878	LC/MS Pos Early	100004635	1250	182.0482	69961	820-10-0		HMDB0062174
methionine sulfoxide	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	18374	LC/MS Pos Early	100000039	1272	166.0533	158980	3226-65-1	C02989	HMDB0002005
methylphosphate	Nucleotide	Purine and Pyrimidine Metabolism	37070	LC/MS Pos Early	100001805	544	112.9998	13130	7023-27-0		HMDB61711
N,N,N-trimethyl-5-aminovalerate	Amino Acid	Lysine Metabolism	57687	LC/MS Pos Early	100015962	2186	160.1332	14274897
N,N,N-trimethyl-alanylproline betaine (TMAP)	Amino Acid	Urea cycle; Arginine and Proline Metabolism	62947	LC/MS Pos Early	100020217	2470	229.1547				HMDB0240365
N,N-dimethyl-5-aminovalerate	Amino Acid	Lysine Metabolism	62819	LC/MS Pos Early	100020842	2290	146.1176
N,N-dimethyl-pro-pro	Peptide	Modified Peptides	64571	LC/MS Pos Early	100022041	2500	241.1547
N1-methylinosine	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	48351	LC/MS Pos Early	100001409	1430	283.1037	650095	20245-33-4		HMDB0002721
N2,N2-dimethylguanosine	Nucleotide	Purine Metabolism, Guanine containing	35137	LC/MS Pos Early	100001412	2210	312.1303	135501639	2140-67-2		HMDB0004824
N4-acetylcytidine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	35130	LC/MS Pos Early	100001413	1580	286.1034	107461	3768-18-1		HMDB0005923
N6,N6,N6-trimethyllysine	Amino Acid	Lysine Metabolism	1498	LC/MS Pos Early	189	2825	189.1598	440120	23284-33-5	C03793	HMDB0001325
N6,N6-dimethyllysine	Amino Acid	Lysine Metabolism	62862	LC/MS Pos Early	100020417	2831	175.1441	193344	2259-86-1	C05545	HMDB0013287
N6-methyllysine	Amino Acid	Lysine Metabolism	62860	LC/MS Pos Early	100003415	2831	161.1285	164795	1188-07-4	C02728	HMDB0002038
N-acetylarginine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	33953	LC/MS Pos Early	100001266	2245	217.1295	67427	155-84-0	C02562	HMDB0004620
N-acetylasparagine	Amino Acid	Alanine and Aspartate Metabolism	33942	LC/MS Pos Early	100001257	785	175.0713	99715	4033-40-3		HMDB0006028
N-acetylaspartate (NAA)	Amino Acid	Alanine and Aspartate Metabolism	22185	LC/MS Pos Early	100000787	880	176.0554	65065	997-55-7;997-55-7	C01042	HMDB0000812
N-acetylcysteine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	1586	LC/MS Pos Early	1107	1416	164.0376	12035	616-91-1	C06809	HMDB0001890
N-acetylglucosamine/N-acetylgalactosamine	Carbohydrate	Aminosugar Metabolism	46539	LC/MS Pos Early	100006435	715	222.0972	84265;439174		C01074	HMDB0000212,HMDB0000215
N-acetylglucosaminylasparagine	Carbohydrate	Aminosugar Metabolism	48149	LC/MS Pos Early	1215	1212	336.1402	123826	2776-93-4	C04540	HMDB0000489
N-acetylglutamate	Amino Acid	Glutamate Metabolism	15720	LC/MS Pos Early	100000282	1050	190.071	70914	1430871	C00624	HMDB0001138
N-acetylglutamine	Amino Acid	Glutamate Metabolism	33943	LC/MS Pos Early	100001253	845	189.087	182230	2490-97-3	C02716	HMDB0006029
N-acetylglycine	Amino Acid	Glycine, Serine and Threonine Metabolism	27710	LC/MS Pos Early	100001006	826	118.0499	10972	543-24-8		HMDB0000532
N-acetylhistidine	Amino Acid	Histidine Metabolism	33946	LC/MS Pos Early	100001293	2065	198.0873	75619	39145-52-3	C02997	HMDB0032055
N-acetylisoleucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	33967	LC/MS Pos Early	100001276	2600	174.1125	306109	3077-46-1		HMDB0061684
N-acetyl-isoputreanine	Amino Acid	Polyamine Metabolism	62309	LC/MS Pos Early	100020487	2305	203.139	131802901
N-acetylmethionine sulfoxide	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	45428	LC/MS Pos Early	100005463	880	208.0638	11902949	108646-71-5
N-acetylproline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	34387	LC/MS Pos Early	100001334	1695	158.0812	322640	1074-79-9		HMDB0094701
N-acetylputrescine	Amino Acid	Polyamine Metabolism	37496	LC/MS Pos Early	192	2230	131.1179	122356	18233-70-0	C02714	HMDB0002064
N-glycolylneuraminate	Carbohydrate	Aminosugar Metabolism	37123	LC/MS Pos Early	100001491	636	326.1082	123802	1113-83-3	C03410	HMDB0000833
nicotinamide	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	594	LC/MS Pos Early	432	1942	123.0553	936	98-92-0	C00153	HMDB0001406
nicotinamide ribonucleotide (NMN)	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	22152	LC/MS Pos Early	1312	766	335.0639	14180	1094-61-7	C00455	HMDB0000229
nicotinamide riboside	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	33013	LC/MS Pos Early	100001310	2040	255.0976	439924	1341-23-7	C03150	HMDB0000855
N-methyl-GABA	Amino Acid	Glutamate Metabolism	39577	LC/MS Pos Early	100003152	2109	118.0863	70703	1119-48-8	C15987
N-methylpipecolate	Xenobiotics	Bacterial/Fungal	47101	LC/MS Pos Early	100005383	1932	144.1019	11286529	41447-17-0
N-methylproline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	37431	LC/MS Pos Early	100001956	1335	130.0863	643474	475-11-6		HMDB0094696
N-monomethylarginine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	43586	LC/MS Pos Early	100004488	2845	189.1346	132862	53308-83-1	C03884	HMDB0029416
O-methyltyrosine	Amino Acid	Tyrosine Metabolism	37451	LC/MS Pos Early	100002078	2790	196.0968	441350;2723935	1080-06-4	D00762	HMDB0014903
ophthalmate	Amino Acid	Glutathione Metabolism	34592	LC/MS Pos Early	100001311	2085	290.1347	7018721	495-27-2		HMDB0005765
ornithine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	1493	LC/MS Pos Early	444	2800	133.0972	6262	3184-13-2	C00077	HMDB0000214
oxindolylalanine	Amino Acid	Tryptophan Metabolism	64568	LC/MS Pos Early	100022120	2756	221.0921	20977764
pantothenate (Vitamin B5)	Cofactors and Vitamins	Pantothenate and CoA Metabolism	1508	LC/MS Pos Early	1024	1667	220.118	6613	137-08-6	C00864	HMDB0000210
phenylacetylglycine	Peptide	Acetylated Peptides	33945	LC/MS Pos Early	100001275	2317	194.0812	68144	500-98-1	C05598	HMDB0000821
phenylalanine	Amino Acid	Phenylalanine Metabolism	64	LC/MS Pos Early	460	2878	166.0863	6140	63-91-2	C00079	HMDB0000159
phenylalanylalanine	Peptide	Dipeptide	41374	LC/MS Pos Early	100003589	2909	237.1234	5488196	3918-87-4		HMDB0028988
phenylalanylglycine	Peptide	Dipeptide	41370	LC/MS Pos Early	100003588	2898	223.1077	6992304	721-90-4		HMDB0028995
phosphate	Energy	Oxidative Phosphorylation	42109	LC/MS Pos Early	461	576	98.9842	1061	7664-38-2	C00009	HMDB0001429
phosphocholine	Lipid	Phospholipid Metabolism	34396	LC/MS Pos Early	267	700	184.0733	1014	72556-74-2	C00588	HMDB0001565
phosphoethanolamine (PE)	Lipid	Phospholipid Metabolism	1600	LC/MS Pos Early	1026	700	142.0264	1015	1071-23-4	C00346	HMDB0000224
pipecolate	Amino Acid	Lysine Metabolism	1444	LC/MS Pos Early	1025	2200	130.0863		4043-87-2
proline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	1898	LC/MS Pos Early	480	1603	116.0706	145742;614;8988	147-85-3	C00148,C000763	HMDB0000162,HMDB0003411
prolylglycine	Peptide	Dipeptide	40703	LC/MS Pos Early	100003674	2136	173.0921	6426709	2578-57-6		HMDB0011178
prolylhydroxyproline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	35127	LC/MS Pos Early	100001167	2128	229.1183	11902893	18684-24-7		HMDB0006695
propionylcarnitine (C3)	Lipid	Fatty Acid Metabolism (also BCAA Metabolism)	32452	LC/MS Pos Early	100001162	2590	218.1387	107738	17298-37-2	C03017	HMDB0000824
pterin	Cofactors and Vitamins	Pterin Metabolism	43023	LC/MS Pos Early	100004216	1805	164.0567	135398660	22363-60-4	C00715	HMDB0000802
putrescine	Amino Acid	Polyamine Metabolism	1408	LC/MS Pos Early	49	3027	89.1073	1045	110-60-1	C00134	HMDB0001414
pyridoxal	Cofactors and Vitamins	Vitamin B6 Metabolism	1651	LC/MS Pos Early	491	2343	168.0655	1050	65-22-5	C00250	HMDB0001545
pyridoxamine	Cofactors and Vitamins	Vitamin B6 Metabolism	2150	LC/MS Pos Early	568	2975	169.0972	1052	58052-48-5	C00534	HMDB0001431
pyridoxamine phosphate	Cofactors and Vitamins	Vitamin B6 Metabolism	3138	LC/MS Pos Early	493	1932	249.0635	1053	529-96-4	C00647	HMDB0001555
quinolinate	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	1899	LC/MS Pos Early	182	845	168.0291	1066	89-00-9	C03722	HMDB0000232
riboflavin (Vitamin B2)	Cofactors and Vitamins	Riboflavin Metabolism	1827	LC/MS Pos Early	500	2292	377.1456	493570	83-88-5	C00255	HMDB0000244
S-1-pyrroline-5-carboxylate	Amino Acid	Glutamate Metabolism	42370	LC/MS Pos Early	35	1528	114.055	11966181	2906-39-0	C04322	HMDB0001301
saccharopine	Amino Acid	Lysine Metabolism	1495	LC/MS Pos Early	392	2530	277.1394	160556	997-68-2	C00449	HMDB0000279
S-adenosylmethionine (SAM)	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	15915	LC/MS Pos Early	1263	3002	399.1445	34755	24346-00-7;86867-01-8;86867-0108	C00019	HMDB0001185
sarcosine	Amino Acid	Glycine, Serine and Threonine Metabolism	1516	LC/MS Pos Early	1023	1280	90.055	1088	107-97-1	C00213	HMDB0000271
S-carboxymethyl-L-cysteine	Xenobiotics	Drug - Other	47897	LC/MS Pos Early	100002324	1490	180.0325	193653	638-23-3	C03727	HMDB0029415
serine	Amino Acid	Glycine, Serine and Threonine Metabolism	1648	LC/MS Pos Early	503	1239	106.0499	5951	56-45-1	C00065	HMDB0000187
serotonin	Amino Acid	Tryptophan Metabolism	2342	LC/MS Pos Early	504	2550	177.1022	5202	153-98-0	C00780	HMDB0000259
S-methylcysteine sulfoxide	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	43378	LC/MS Pos Early	100002927	900	152.0376	82142	6853-87-8		HMDB0029432
S-methylmethionine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	38127	LC/MS Pos Early	100002183	2555	164.074	458	582174	C05319	HMDB0038670
spermidine	Amino Acid	Polyamine Metabolism	485	LC/MS Pos Early	50	3355	146.1652	1102	124-20-9	C00315	HMDB0001257
spermine	Amino Acid	Polyamine Metabolism	603	LC/MS Pos Early	507	3350	203.223	1103	71-44-3	C00750	HMDB0001256
stachydrine	Xenobiotics	Food Component/Plant	34384	LC/MS Pos Early	100001296	1440	144.1019	115244	4136-37-2	C10172	HMDB0004827
succinylcarnitine (C4-DC)	Energy	TCA Cycle	37058	LC/MS Pos Early	100001948	2291	262.1285	71464481	256928-74-2		HMDB0061717
taurine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	2125	LC/MS Pos Early	512	660	126.022	1123	107-35-7	C00245	HMDB0000251
thiamin (Vitamin B1)	Cofactors and Vitamins	Thiamine Metabolism	5341	LC/MS Pos Early	873	3050	265.1118	1130	59-43-8	DG00125,C00378,D08580	HMDB0000235
thiamin monophosphate	Cofactors and Vitamins	Thiamine Metabolism	15798	LC/MS Pos Early	523	2378	345.0781	1131;3382778	532-40-1	C01081	HMDB0002666
thioproline	Xenobiotics	Chemical	53231	LC/MS Pos Early	100009232	1250	134.027	93176	34592-47-4
threonine	Amino Acid	Glycine, Serine and Threonine Metabolism	1284	LC/MS Pos Early	564	1514	120.0655	6288	72-19-5	C00188	HMDB0000167
tiglyl carnitine (C5)	Amino Acid	Leucine, Isoleucine and Valine Metabolism	35428	LC/MS Pos Early	100001597	2962	244.1543	22833596	64191-86-2		HMDB0002366
trigonelline (N'-methylnicotinate)	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	32401	LC/MS Pos Early	100001092	1388	138.055	5570	535-83-1	C01004	HMDB0000875
trimethylamine N-oxide	Lipid	Phospholipid Metabolism	40406	LC/MS Pos Early	100003397	2100	76.0757	1145	1184-78-7	C01104	HMDB0000925
tryptamine	Amino Acid	Tryptophan Metabolism	6104	LC/MS Pos Early	1095	3062	161.1073	1150	61-54-1	C00398	HMDB0000303
tryptophan	Amino Acid	Tryptophan Metabolism	54	LC/MS Pos Early	565	2986	205.0972	6305	73-22-3	C00078	HMDB0000929
tryptophan betaine	Amino Acid	Tryptophan Metabolism	37097	LC/MS Pos Early	100001743	2673	247.1441	442106	20671-76-5	C09213	HMDB0061115
tryptophylglycine	Peptide	Dipeptide	43028	LC/MS Pos Early	100003609	2930	262.1186	263471	7360-09-0		HMDB0029083
tyrosine	Amino Acid	Tyrosine Metabolism	1299	LC/MS Pos Early	815	2430	182.0812	6057	60-18-4	C00082	HMDB0000158
UMP	Nucleotide	Pyrimidine Metabolism, Uracil containing	2856	LC/MS Pos Early	869	590	325.0432	6030	3387-36-8	C00105	HMDB0000288
uracil	Nucleotide	Pyrimidine Metabolism, Uracil containing	605	LC/MS Pos Early	825	827	113.0346	1174	66-22-8	C00106	HMDB0000300
urate	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	1604	LC/MS Pos Early	1134	776	169.0356	1175	69-93-2;120K5305	C00366	HMDB0000289
urea	Amino Acid	Urea cycle; Arginine and Proline Metabolism	1670	LC/MS Pos Early	533	700	121.072	1176	57-13-6	C00086	HMDB0000294
valine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	1649	LC/MS Pos Early	566	2479	118.0863	6287	72-18-4	C00183	HMDB0000883
valylleucine	Peptide	Dipeptide	39994	LC/MS Pos Early	100003210	3138	231.1703	352039	22906-55-4		HMDB0029131
X - 10445			47680	LC/MS Pos Early
X - 11677			47607	LC/MS Pos Early
X - 11787			33132	LC/MS Pos Early
X - 12100			47687	LC/MS Pos Early
X - 12101			47642	LC/MS Pos Early
X - 12117			47695	LC/MS Pos Early
X - 12127			47702	LC/MS Pos Early
X - 12462			46620	LC/MS Pos Early
X - 14056			46632	LC/MS Pos Early
X - 15161			47620	LC/MS Pos Early
X - 21283			46285	LC/MS Pos Early
X - 23593			49469	LC/MS Pos Early
X - 23639			49515	LC/MS Pos Early
X - 23644			49521	LC/MS Pos Early
X - 23645			49522	LC/MS Pos Early
X - 23654			49531	LC/MS Pos Early
X - 23665			49542	LC/MS Pos Early
X - 23739			49637	LC/MS Pos Early
X - 23780			49679	LC/MS Pos Early
X - 24243			52286	LC/MS Pos Early
X - 24412			52641	LC/MS Pos Early
X - 24425			52655	LC/MS Pos Early
X - 24475			52792	LC/MS Pos Early
X - 24518			52839	LC/MS Pos Early
X - 24697			53125	LC/MS Pos Early
X - 24728			53157	LC/MS Pos Early
X - 24729			53158	LC/MS Pos Early
X - 24730			53159	LC/MS Pos Early
X - 24807			54835	LC/MS Pos Early
X - 25109			61682	LC/MS Pos Early
X - 25491			62925	LC/MS Pos Early
X - 25563			63098	LC/MS Pos Early
X - 25828			63634	LC/MS Pos Early
X - 25932			63836	LC/MS Pos Early
X - 25936			63840	LC/MS Pos Early
X - 26035			64248	LC/MS Pos Early
xanthine	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	3147	LC/MS Pos Early	1004	1032	153.0407	1188	69-89-6	C00385	HMDB0000292
METABOLITES_END
#END