#METABOLOMICS WORKBENCH belielen_20190924_052541 DATATRACK_ID:1821 STUDY_ID:ST001253 ANALYSIS_ID:AN002079 PROJECT_ID:PR000840
VERSION             	1
CREATED_ON             	September 25, 2019, 12:54 pm
#PROJECT
PR:PROJECT_TITLE                 	Phenotyping blood metabolites in day and night in type 2 diabetes
PR:PROJECT_SUMMARY               	Our hypothesis is that diabetes leads to differential regulation of circulating
PR:PROJECT_SUMMARY               	metabolites during the day and the night. We performed an untargeted global
PR:PROJECT_SUMMARY               	metabolomics study of plasma murine samples collected from 10-month old control
PR:PROJECT_SUMMARY               	(db/m) and type 2 diabetic (db/db) mice (n=3). Plasma was collected in EDTA
PR:PROJECT_SUMMARY               	tubes at a day (ZT5) and at a night (ZT17) timepoint and was frozen. Samples
PR:PROJECT_SUMMARY               	were shipped on dry ice and analyzed by Metabolon Inc with their untargeted
PR:PROJECT_SUMMARY               	global metabolomic platform and using UPLC- MS/MS to detect metabolites.
PR:INSTITUTE                     	Indiana University School of Medicine
PR:DEPARTMENT                    	Ophthalmology
PR:LABORATORY                    	Maria Grant Laboratory
PR:LAST_NAME                     	Beli
PR:FIRST_NAME                    	Eleni
PR:ADDRESS                       	97 Lisburn Road
PR:EMAIL                         	e.beli@qub.ac.uk
PR:PHONE                         	2890976461
PR:FUNDING_SOURCE                	NIH- NIE
PR:PUBLICATIONS                  	Nutrients.2019. Beli E. Loss of diurnal oscillatory rhythms in gut microbiota
PR:PUBLICATIONS                  	correlates with changes in circulating metabolites in type 2 diabetic, db/db
PR:PUBLICATIONS                  	mice
#STUDY
ST:STUDY_TITLE                   	Phenotyping Mouse blood metabolites in day and night in type 2 diabetes
ST:STUDY_TYPE                    	time course in a 24hr period
ST:STUDY_SUMMARY                 	This experiment compares the metabolites in control db/m and diabetic db/db in
ST:STUDY_SUMMARY                 	day and night.
ST:INSTITUTE                     	Indiana University School of Medicine
ST:DEPARTMENT                    	Ophthalmology
ST:LABORATORY                    	Maria Grant Laboratory
ST:LAST_NAME                     	Beli
ST:FIRST_NAME                    	Eleni
ST:ADDRESS                       	97 Lisburn Road
ST:EMAIL                         	e.beli@qub.ac.uk
ST:PHONE                         	5176144409
ST:NUM_GROUPS                    	4
ST:TOTAL_SUBJECTS                	15
ST:NUM_MALES                     	15
ST:PUBLICATIONS                  	Nutrients.2019. Beli E. Loss of diurnal oscillatory rhythms in gut microbiota
ST:PUBLICATIONS                  	correlates with changes in circulating metabolites in type 2 diabetic, db/db
ST:PUBLICATIONS                  	mice
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	db/db
SU:AGE_OR_AGE_RANGE              	10 months
SU:WEIGHT_OR_WEIGHT_RANGE        	70-80gr
SU:GENDER                        	Male
SU:ANIMAL_ANIMAL_SUPPLIER        	Jackson B6.BKS(D)-Leprdb/J (stock number:000697) homozygous db/db mice
SU:ANIMAL_HOUSING                	Indiana University LARC
SU:ANIMAL_LIGHT_CYCLE            	12:12
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	6924	diabetes:db/db | time of day:ZT5	
SUBJECT_SAMPLE_FACTORS           	-	6914	diabetes:db/db | time of day:ZT5	
SUBJECT_SAMPLE_FACTORS           	-	6991	diabetes:db/db | time of day:ZT5	
SUBJECT_SAMPLE_FACTORS           	-	5111	diabetes:db/db | time of day:ZT5	
SUBJECT_SAMPLE_FACTORS           	-	7001	diabetes:db/m | time of day:ZT5	
SUBJECT_SAMPLE_FACTORS           	-	7002	diabetes:db/m | time of day:ZT5	
SUBJECT_SAMPLE_FACTORS           	-	7003	diabetes:db/m | time of day:ZT5	
SUBJECT_SAMPLE_FACTORS           	-	7004	diabetes:db/m | time of day:ZT5	
SUBJECT_SAMPLE_FACTORS           	-	7005	diabetes:db/m | time of day:ZT5	
SUBJECT_SAMPLE_FACTORS           	-	6541	diabetes:db/db | time of day:ZT17	
SUBJECT_SAMPLE_FACTORS           	-	2891	diabetes:db/db | time of day:ZT17	
SUBJECT_SAMPLE_FACTORS           	-	2831	diabetes:db/db | time of day:ZT17	
SUBJECT_SAMPLE_FACTORS           	-	7011	diabetes:db/m | time of day:ZT17	
SUBJECT_SAMPLE_FACTORS           	-	7022	diabetes:db/m | time of day:ZT17	
SUBJECT_SAMPLE_FACTORS           	-	7021	diabetes:db/m | time of day:ZT17	
#COLLECTION
CO:COLLECTION_SUMMARY            	Upon euthanasia, blood was collected via cardiac puncture in EDTA tubes and
CO:COLLECTION_SUMMARY            	stored on ice until plasma isolation. Plasma isolation was done at 4oC for 20
CO:COLLECTION_SUMMARY            	min 800g. Plasma immediately was frozen in liquid ntirogen and stored at -80oC
CO:COLLECTION_SUMMARY            	until sended to Metabolon Inc
CO:SAMPLE_TYPE                   	Blood (plasma)
CO:COLLECTION_METHOD             	cardiac puncture
CO:COLLECTION_LOCATION           	INDIANAPOLIS
CO:COLLECTION_DURATION           	1hr
CO:VOLUMEORAMOUNT_COLLECTED      	500ul
CO:STORAGE_CONDITIONS            	-80℃
CO:COLLECTION_VIALS              	EDTA vials
CO:STORAGE_VIALS                 	0.5ml microcentrifuge tubes
CO:COLLECTION_TUBE_TEMP          	ice
#TREATMENT
TR:TREATMENT_SUMMARY             	Animals were fed ad lib for 10 months with chow diet (2018SX, Harlan, 18%
TR:TREATMENT_SUMMARY             	protein, 5% fat, 5% fiber). We obtained plasma samples at ZT5 and ZT17. Mice
TR:TREATMENT_SUMMARY             	were held in Controlled-humidity, temperature and light environment facility at
TR:TREATMENT_SUMMARY             	Indiana University, Indianapolis
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Frozen tissues were kept in 0.5 ml round-bottomed Eppendorf tubes at -80oC and
SP:SAMPLEPREP_SUMMARY            	send to Metabolon Inc
SP:SAMPLEPREP_PROTOCOL_ID        	Metabolon
SP:SAMPLEPREP_PROTOCOL_FILENAME  	Method
SP:PROCESSING_STORAGE_CONDITIONS 	On ice
SP:SAMPLE_RESUSPENSION           	100ul
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	LC/MS Pos Early: Waters Acquity , Reversed phase, BEH C18 (100 X2mm, 1.7um),
CH:CHROMATOGRAPHY_SUMMARY        	accidic, positive ion conditions
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Waters Acquity
CH:COLUMN_NAME                   	Waters Acquity BEH C18 (100 x 2mm, 1.7um)
#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                   	Heated electrosplay ionization HESI-II
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	VolNormImp Area counts
MS_METABOLITE_DATA_START
Samples	6924	6914	6991	5111	7001	7002	7003	7004	7005	6541	2891	2831	7011	7022	7021
Factors	diabetes:db/db | time of day:ZT5	diabetes:db/db | time of day:ZT5	diabetes:db/db | time of day:ZT5	diabetes:db/db | time of day:ZT5	diabetes:db/m | time of day:ZT5	diabetes:db/m | time of day:ZT5	diabetes:db/m | time of day:ZT5	diabetes:db/m | time of day:ZT5	diabetes:db/m | time of day:ZT5	diabetes:db/db | time of day:ZT17	diabetes:db/db | time of day:ZT17	diabetes:db/db | time of day:ZT17	diabetes:db/m | time of day:ZT17	diabetes:db/m | time of day:ZT17	diabetes:db/m | time of day:ZT17
asparagine	0.5969	1	1.8192	0.586	1	1.0967	0.9931	1.2113	1.1082	1.1288	0.7907	1.1057	0.893	1.4129	1.238
aspartate	1.8336	0.7587	2.2438	0.865	0.9242	0.9444	1.4423	1.02	1.8568	1.0241	1.046	1.4186	1.3077	1.1297	0.9946
hydroxyasparagine	0.8465	1.0188	0.5627	2.5785	1.0198	1.098	0.865	0.8575	0.8312	1.4381	0.7543	0.3748	1.3059	0.7686	0.9584
N-acetylasparagine	0.9108	1.2245	0.5392	1.2003	0.8483	0.946	0.6658	2.3521	2.0921	0.729	0.6086	1.0405	1.2446	1.5173	1.374
creatine	1.7749	0.7164	0.9921	1.1072	1.0963	1.5161	1.1872	0.7484	0.762	0.6965	0.7718	0.8682	0.9553	1.18	1.0079
creatinine	1.0939	0.7839	0.8654	1.0976	1.2029	1.4234	1.1455	0.9348	0.9219	0.9003	0.7553	0.6259	1.0076	0.9748	0.9971
carboxyethyl-GABA	2.6333	1.2201	0.9125	0.9999	0.6251	0.9519	0.6561	0.9295	1.1208	1.2303	1.4265	1.3653	0.6969	0.9211	0.6408
glutamate	1.8872	0.911	1.4062	1.2344	1.1131	1.124	1.5675	1.1705	1.6021	0.913	1.017	1.2146	0.8959	0.8506	0.8109
glutamine	0.8528	0.9366	0.9643	1.2144	0.863	0.7912	0.9158	1.0201	0.9727	1.0066	1.1156	1.0566	1.0133	0.9218	0.98
N-acetyl-aspartyl-glutamate (NAAG)	0.8689	0.2009	0.825	1.0601	0.9059	1	0.5767	1.2716	1.1934	0.2009	0.2009	1.146	1.3148	1.7222	1.3008
N-methyl-GABA	4.2258	1.0179	0.9657	1.7691	0.6253	0.5394	0.6213	0.7922	0.9646	1.2371	1.3598	1.3024	0.7884	0.7073	0.7159
pyroglutamine	1.0034	1.2722	0.7805	1.3148	0.61	0.5665	0.6234	0.6735	0.6523	1.6476	1.1988	1.2606	1.3089	1.1395	0.9155
S-1-pyrroline-5-carboxylate	3.093	1.2468	0.7011	1.2008	0.4329	0.5342	0.3459	1.7614	1.6543	1.6957	1.5469	2.2833	0.9987	1.7544	1.7044
2-aminobutyrate	0.7339	1.0135	1.106	0.5466	0.9949	1.0828	0.8148	0.705	0.7935	0.8457	0.7813	1.3155	1.0781	1.4415	1.0747
cysteine-glutathione disulfide	1.3092	0.7425	0.9412	1.7459	1.9856	2.0456	2.03	0.5403	0.6861	0.6405	0.8605	0.8122	0.9049	1.15	0.8994
cysteinylglycine disulfide	0.3296	0.6599	5.3296	5.3129	0.8141	1.0785	0.3296	0.8081	0.6675	0.6833	0.6509	1.6546	1.2107	1.3779	0.9956
glutathione, oxidized (GSSG)	5.0449	0.7139	0.2853	2.2592	2.0331	1.8514	4.8161	0.5583	0.6551	0.6669	1.1148	0.7678	0.505	0.549	0.5952
betaine	1.0088	0.7368	1.3993	0.4953	0.6646	0.7594	0.7848	1.6365	1.1864	0.7485	0.6178	0.8401	1.3279	1.2209	1.3554
dimethylglycine	1.2674	0.9985	1.5406	1.0669	0.6668	0.8146	0.7123	0.976	0.8874	1.6584	0.8418	1.0015	1.1833	1.4085	1.5111
glycine	0.8562	0.7472	1.1725	0.5208	0.8708	1.1029	0.9127	1.2139	1.3531	0.6404	0.7726	0.7388	0.995	1.1172	1.117
sarcosine	2.0367	1.0167	2.0178	0.7461	0.4532	0.765	0.62	2.2132	1.8792	0.8597	0.9754	1.3948	1.4549	2.7112	3.0033
serine	0.8848	1.0456	0.9581	0.4453	0.8067	0.9835	0.837	1.0989	1.0782	1.0204	0.8616	1.2053	0.8687	1.2946	1.2393
threonine	0.9237	1.0955	1.315	0.4285	0.8786	0.9998	0.9821	1.6528	1.5595	1.0791	0.9757	1.2158	1.0158	1.6634	1.6856
4-guanidinobutanoate	2.2989	1.2384	1.1082	1.3583	0.403	0.3682	0.664	1.4397	1.2668	2.0092	1.45	1.5342	0.857	1.0748	1.113
guanidinosuccinate	1.4166	0.3176	0.7678	2.9514	0.3176	0.6198	0.4954	0.3176	0.3176	2.224	1.1172	0.3176	0.3176	0.3176	0.3176
1-methyl-4-imidazoleacetate	1.4256	1.5314	2.0367	1.9729	0.6058	0.5767	0.6142	0.5935	0.5504	1.4668	0.7987	1.0639	0.8762	0.7284	0.648
1-methylhistamine	1.9028	0.8146	1.2277	1.3387	0.4365	0.4395	0.7568	0.9537	1.3436	1.7496	1.7718	2.337	1.6913	1.6121	1.4421
1-ribosyl-imidazoleacetate	1.1342	0.9202	0.6298	0.5668	1.017	1.0268	0.983	0.866	0.7231	1.2859	0.8465	1.4402	1.7846	1.6327	1.3383
4-imidazoleacetate	1.3386	0.8679	0.7462	0.9116	0.618	0.6698	0.7203	1.2462	1.2214	1.2285	1.1333	1.2928	1.0074	1.3348	0.9848
anserine	3.6793	0.2437	0.2865	0.8028	3.5935	8.7341	6.8059	1.0513	1.2311	0.4314	0.4546	0.2227	1.3299	1.3071	1.2247
carnosine	2.0212	0.297	0.5176	0.6613	2.0467	5.507	3.9593	0.7849	0.9849	0.4304	0.5672	0.4524	1.1444	1.2605	0.9962
formiminoglutamate	7.1191	5.1606	1.3161	2.3977	0.4278	0.7049	0.5791	0.2525	0.24	2.102	1.9966	1.2761	0.22	0.4326	0.5152
histamine	2.4426	0.3763	1.1182	3.104	0.6793	0.7067	1.0738	0.405	0.857	2.8769	6.839	2.1301	1.379	1.82	1.3963
imidazole propionate	0.9976	1.6511	0.5968	0.3545	0.7419	0.4412	1.1006	0.2451	0.9347	2.02	0.9219	1.352	0.434	0.5038	0.3339
N-acetyl-1-methylhistidine	0.6676	0.8977	0.6019	2.6937	1.2591	1.5865	0.8399	0.7422	0.9211	1.1694	0.3495	0.4492	1.3445	1.2424	1.1325
N-acetyl-3-methylhistidine	0.6663	0.5347	0.358	0.358	0.358	3.6648	0.5141	0.4678	0.358	0.5793	0.358	0.7446	1.9562	2.3812	1
trans-urocanate	0.2405	0.1757	1.3378	0.4308	0.4492	1.1252	1.2021	0.7495	0.8068	2.5804	3.6942	1.3301	1.884	1.8141	1.3037
2-methylbutyrylcarnitine (C5)	0.9302	0.805	0.9548	0.8825	1.1903	1.9371	1.1448	1.6555	1.878	1.6145	1.5185	1.5064	1.8403	1.5771	1.1469
3-methylcrotonylglycine	0.603	0.601	0.3134	0.4194	1.3766	2.4993	1.0773	0.6422	0.8399	0.9859	1.5917	1.1677	0.898	1.6145	1.0929
isobutyrylcarnitine (C4)	1.4337	0.9255	1.242	1.0558	0.6653	0.72	1.0028	1.4737	1.8482	1.3495	1.7364	1.5702	1.9182	2.1006	2.019
isoleucine	1.0819	1.3849	1.5256	0.6229	0.7387	0.7198	0.7083	0.9887	1.027	1.3503	1.6862	1.5968	0.73	1.1824	1.1022
isovalerylcarnitine (C5)	1.737	0.8712	1.3169	1.0041	0.5614	0.6466	1.0467	1.5634	1.4881	2.2252	2.006	1.9054	1.3298	1.5252	1.6702
leucine	1.2817	1.3951	1.5014	0.5327	0.7455	0.7798	0.8718	1.1609	1.1452	1.6839	1.9871	1.9862	0.7404	1.4551	1.3894
tiglylcarnitine (C5:1-DC)	1.2504	0.9698	1.0632	0.3773	0.7606	1.3649	0.5929	1.0715	1.0323	1.5967	1.4344	1.3093	0.3937	1.6032	1.2885
valine	1.3463	1.5334	1.4243	0.5278	0.7564	0.773	0.8419	1.1125	1.2026	1.6972	2.2555	2.2307	0.788	1.3882	1.3468
5-aminovalerate	0.3338	0.7068	2.0185	0.339	0.4936	0.9456	1.128	0.3338	1.1798	0.8162	1.0569	0.3338	0.4345	1.8275	0.5324
5-hydroxylysine	0.4241	0.7612	2.546	2.04	0.7973	0.8977	1.047	1.3468	1.3804	1.8295	0.9153	1.2162	1.4708	0.8497	1.7794
glutarylcarnitine (C5-DC)	2.4024	0.4496	0.8606	2.8656	1.44	0.961	0.4496	0.4496	0.7122	0.4496	0.9872	0.6993	1	0.7882	0.7903
lysine	0.7983	0.8653	1.4946	0.7103	0.9078	1.0193	0.9807	1.4707	1.4993	1.2017	0.7154	1.0608	1.1028	0.9451	1.0698
N-trimethyl 5-aminovalerate	1.3299	0.4741	1.5629	0.8551	0.6101	0.9849	0.6585	0.973	0.9255	0.605	0.8355	1.1745	0.6523	0.5364	0.5084
N6,N6,N6-trimethyllysine	1.6812	0.7174	1.1806	0.8509	1.4428	1.9459	3.0725	0.8997	1.1175	1.0754	0.9933	1.0067	0.8199	0.9261	0.8945
N6-carboxyethyllysine	0.9242	2.3449	0.0667	2.4696	0.0667	0.0667	0.0667	3.7113	3.7072	0.7304	0.3692	0.9202	1	0.3931	0.4744
pipecolate	0.9748	1.6525	1.3297	2.2641	0.6295	2.1652	0.8817	0.4967	0.9945	2.052	1.0041	1.0896	1.0981	0.7451	0.8023
5-methylthioribose	0.5556	0.9034	0.6408	1.4096	3.0744	3.1305	1.4731	1.3816	1.4269	0.8896	0.7117	0.7449	2.5961	1.7799	1.7023
cystathionine	1.1456	0.652	0.6171	0.5324	1.5297	2.9764	1.1201	1.0962	0.9991	1.048	0.3768	0.8597	2.1669	2.4624	1.9905
cysteine	2.0213	0.9324	1.6129	0.7973	4.0147	4.8944	4.3072	1.1169	1.0581	0.4481	0.5288	0.3189	0.7416	0.9583	1.0417
cysteine sulfinic acid	0.3496	0.854	0.3681	0.3496	0.5839	0.4218	0.3496	1.4084	1.5154	1.4824	0.3784	0.3496	0.8431	1	1.2669
methionine	0.9993	0.8228	2.0856	0.4336	0.9211	1.0532	0.9966	2.1969	1.7465	1.4351	0.8682	1.2517	1.6669	2.244	2.2908
methionine sulfone	0.9802	1.585	2.9198	1.3229	0.4561	0.6855	0.7328	1.0404	0.6048	2.8427	1.712	2.6417	0.4575	0.7751	1.0024
methionine sulfoxide	1.7997	1.2168	2.7677	0.7073	0.498	0.636	0.9204	3.0351	2.3349	1.5475	0.9931	1.5415	1.2242	2.4668	2.868
S-methylcysteine sulfoxide	0.6612	2.2107	2.1862	0.9362	0.1638	0.1482	0.1073	0.2212	0.3031	1.2706	0.5927	1.9185	0.2983	0.1073	0.1073
S-methylmethionine	0.379	0.3407	1.2559	0.5231	0.5075	0.849	0.6824	1.4215	1.1467	6.639	0.5464	6.1976	1.8842	1.8535	1.8648
taurine	1.2839	0.535	1.0508	1.0079	0.8599	0.9383	0.9921	0.9021	1.0864	0.7604	0.7718	0.7719	0.9595	1.0393	1.0138
phenylalanine	0.9839	1.0066	1.2105	0.5939	0.8393	0.8582	1.02	1.0976	1.0993	1.2211	0.905	0.9934	0.8845	1.0688	1.1988
(N(1) + N(8))-acetylspermidine	0.9669	1.4506	4.8128	1.0049	0.9284	1.3902	0.8205	0.7403	0.6412	3.1406	1.3842	1.411	0.5652	0.7993	0.7654
4-acetamidobutanoate	1.0035	1.2202	1.1508	0.6085	0.8631	0.7453	0.3898	0.8577	0.7131	1.1551	0.8681	1.4332	0.9965	1.2598	0.9714
5-methylthioadenosine (MTA)	1.1072	0.6161	1.4625	0.6695	0.5433	0.6704	0.8839	1.2871	1.1649	1.7883	1.5178	1.1186	1.6652	1.8543	1.8923
N-acetylputrescine	0.8837	0.5789	2.8203	1.1696	0.7526	1.1449	0.7633	0.4511	0.5411	1.6804	0.9354	0.893	1.2967	1.259	1.3929
putrescine	0.4043	1.2497	6.9685	1.8432	0.7381	0.7584	0.908	1.2076	1.8666	1.7655	1.2989	1.1886	1.2043	0.813	0.9776
spermidine	0.8289	1.0642	3.1372	2.5529	0.3004	0.6309	1.0467	0.5593	1.6529	2.09	3.2102	1.7574	0.5322	0.2705	0.6201
anthranilate	0.9991	0.9738	1.4729	0.5012	0.6111	1	0.6835	0.8979	0.9575	1.1486	0.9349	1.0835	1.0069	1.0173	1.4391
indolelactate	1.5256	1.3964	1.0708	0.5275	0.4346	0.5083	0.6345	0.781	0.8392	1.897	1.1046	0.9884	0.4643	0.956	0.7073
indolepropionate	1.2539	1.3049	1.2623	0.3805	0.5485	0.5256	0.605	0.798	0.6259	1.0824	1.6266	1.2663	0.7078	1.339	1.1355
kynurenine	0.7274	0.5418	0.7455	0.7632	0.6313	0.7363	0.7981	0.4911	0.8294	1.3027	1.1356	0.9009	0.7182	0.8798	1.0885
picolinate	1.0502	0.9549	1.8105	0.2278	0.7143	1.1543	1.088	0.5639	0.8427	1.6799	1.9455	1.6315	0.3004	1.4679	1.3816
serotonin	2.9012	0.5103	0.3237	0.1306	1.039	1.2796	1.3108	0.1222	3.4301	9.1561	10.4129	6.8296	9.8499	10.3536	11.741
tryptophan	0.7634	1.1506	1.1717	0.6597	0.6162	0.663	0.684	1.2199	1.1758	1.2111	1.2796	1.2115	1.1215	1.1674	1.3156
3-methoxytyrosine	0.2618	0.758	1.193	0.2618	0.5937	1.014	0.4551	1.594	0.9836	0.2618	0.4577	0.7452	1.1016	0.9145	1.0684
tyrosine	0.8563	0.8847	1.7882	0.2929	0.7717	1.177	0.9257	1.8158	1.8211	1.2094	0.7977	1.059	1.0942	1.4787	1.5933
2-oxoarginine	0.7566	0.6093	0.8903	0.9455	1.2639	1.2963	1.4443	1.5411	1.568	1.112	0.8611	1.297	1.122	1.729	1.543
argininate	1.792	1.1374	0.2046	0.2984	0.7244	0.4567	0.9669	0.7485	0.805	2.2457	1.3202	1.1742	1.36	1.8824	1.9447
arginine	0.2065	0.2836	2.3228	0.7444	1.5046	1.7397	2.06	1.6946	1.7408	0.6274	0.7187	0.967	1.1925	1.4134	1.4407
argininosuccinate	0.3463	0.1236	5.1596	0.9533	1.1855	1.2574	1.6337	1.6006	1.8592	0.1811	0.6848	0.4941	0.6642	1	1.1373
citrulline	1.2322	1.1881	1.1279	1.01	0.7826	0.7693	0.8318	1.0043	1.1126	1.1573	1.0999	1.0983	0.8423	1.0042	1.1079
dimethylarginine (SDMA + ADMA)	0.8966	1.0436	4.1325	1.1933	0.8613	1.1031	1.0286	1.434	1.4442	1.067	0.7775	0.8379	0.9061	0.8052	0.8952
homoarginine	0.2549	0.2773	1.1481	0.4999	1.0368	1.5298	1.1018	1.4546	2.248	0.3662	0.426	0.6199	1.1084	1.0804	1.1776
homocitrulline	1.6461	2.0745	2.4142	3.5002	0.7243	0.8794	0.6955	1.3561	1.3605	1.6081	0.8803	1.6298	0.5904	1.8291	1.8172
N-acetylarginine	0.9682	0.5611	1.8898	0.5566	1.11	1.5982	1.629	1.99	2.0046	1.5269	0.8947	1.2351	1.2654	2.5485	2.5207
N-alpha-acetylornithine	2.3143	2.6509	0.4221	0.7679	0.6512	1	0.4994	6.1337	4.905	0.5554	0.409	0.7345	0.6962	2.0616	1.3054
N-methylproline	1.1921	1.0395	1.1184	0.9717	0.8401	0.9434	1.0252	1.4467	2.0065	1.3626	0.7153	1.2459	1.1522	1.4064	1.2881
N-monomethylarginine	0.9861	0.8099	3.3394	0.9556	0.8612	1.0139	1.2536	1.8814	1.2105	1.3704	0.9754	1.2488	1.1472	1.149	1.4421
ornithine	1.9062	1.9202	1.2865	1.044	0.6668	0.8437	0.6648	0.9558	1.2249	1.6496	1.2623	1.2134	0.7493	0.9665	1.0604
pro-hydroxy-pro	0.9923	0.5853	0.4271	1.0119	1.4422	1.4481	1.1466	1.2938	0.9669	0.8427	0.5419	0.4651	1.2702	0.9889	1.2396
proline	1.022	0.8607	2.0219	0.69	0.8663	1.0004	1.028	1.5622	1.3848	1.169	0.8751	1.0215	0.9996	1.6566	1.623
trans-4-hydroxyproline	0.6399	0.6461	1.0037	1.1257	1.4779	1.2516	1.3	1.2639	1.2358	1.3544	0.6411	0.9424	1.4667	1.435	1.2851
urea	0.8714	0.739	0.9657	0.8447	0.8593	1.0877	1.1196	1.2473	1.2288	2.0169	0.9895	1.2348	1.1056	1.5351	1.4355
N-acetylglucosamine/N-acetylgalactosamine	1.312	0.9755	1.6821	1.2422	0.9125	1.2265	1.001	0.6763	0.9124	0.9555	0.6297	0.8746	1.0084	1.0008	0.9779
N-acetylglucosaminylasparagine	1.5314	0.3078	0.3091	1.2645	1.3148	1.5768	2.5228	0.6342	1.0477	0.9992	0.7842	0.8512	0.3078	0.3078	0.3078
biotin	0.8282	0.9527	1.1382	0.4015	1.1542	0.4015	0.4015	0.4015	0.4015	0.8814	1.2466	1.0076	0.9818	1.5755	1.1521
1-methylnicotinamide	1.9772	1.1745	0.4759	0.6316	0.7141	0.8753	0.8098	0.0576	0.0407	1.5696	2.3461	0.8632	0.3731	0.6584	0.7234
N1-Methyl-4-pyridone-3-carboxamide	4.0396	2.5558	0.5831	1.6656	0.6706	0.8924	1.0371	0.5268	0.6467	2.7146	1.1649	0.5848	0.6081	0.4119	0.5772
nicotinamide	1.7098	0.725	0.5344	0.838	1.377	1.4449	1.7109	0.4209	0.5851	0.822	0.9423	1.1481	0.8845	1.0911	1.0577
nicotinamide N-oxide	0.9278	1.0023	0.1394	0.4036	1.3062	1.7634	0.9319	1.3732	1.2544	0.8207	0.7515	0.5091	2.5328	1.2997	2.3218
nicotinate ribonucleoside	4.9706	2.9909	2.0414	2.7555	0.2856	0.2785	0.1732	9.9199	7.3399	1.0788	0.7651	1.2041	1.085	0.9852	1.1697
trigonelline (N'-methylnicotinate)	1.218	0.8406	1.9533	0.6812	0.8082	0.8872	1.0631	1.8333	1.384	1.6353	0.8846	1.3141	1.5086	1.7647	1.8757
hydroxymethylpyrimidine	3.1021	1.4503	1.0333	1.2542	0.6139	0.5764	0.8706	1.4893	0.9667	1.8703	1.1106	1.5351	1.8055	2.3452	3.2543
pyridoxal	0.9319	0.5431	0.9108	0.4741	1.2113	1.1923	0.8116	0.3597	0.4467	2.1113	2.4258	1.2874	1.0681	1.5945	2.3737
phosphate	2.5748	0.3625	3.5809	0.5668	4.3971	3.8515	4.8901	0.7908	0.8388	0.6965	1.2066	0.8659	0.8838	1.1162	0.7743
succinylcarnitine (C4-DC)	3.1579	0.4547	0.2546	1.287	1.2789	1.7074	2.7152	0.6149	0.6184	0.5498	1.0027	0.632	0.5004	0.5946	0.5229
carnitine	0.9001	0.8873	0.5537	1.1257	0.8222	0.8953	0.9008	1.0645	1.039	1.4946	1.1768	1.0769	1.5173	1.3226	1.4533
deoxycarnitine	1.1642	0.5196	1.3341	0.8201	1.0721	1.2139	1.3909	1.1641	1.3804	0.8418	1.0358	1.2612	1.2108	1.1768	0.9694
butyrylcarnitine (C4)	1.6941	1.2236	1.8767	4.6902	0.4742	0.4744	0.7187	1.1078	0.913	4.3238	2.0411	3.0254	1.3052	0.7495	0.8094
propionylcarnitine (C3)	0.8424	0.8393	1.6233	1.0049	0.8509	0.7224	1.1012	1.6704	1.5498	1.3214	1.1846	1.5301	2.0891	2.4286	2.2689
3-hydroxybutyrylcarnitine (1)	1.6106	1.0052	0.6493	0.4821	0.963	0.6806	0.4143	0.3376	0.3578	0.6832	1.6061	1.0557	0.662	0.7678	0.5154
3-hydroxybutyrylcarnitine (2)	2.3831	0.6608	0.9061	0.6865	0.982	0.9375	0.8773	0.3782	0.4431	0.9808	1.1321	1.4354	0.9819	1.0589	0.6604
acetylcarnitine (C2)	1.2057	0.9443	1.0621	0.8715	0.8975	0.8697	0.9632	0.9671	0.9917	0.9954	1.0094	1.0712	1.1728	1.1808	1.1466
adipoylcarnitine (C6-DC)	1.0172	0.4156	0.5539	1.6215	2.1049	1.3353	1.1479	0.6832	0.7987	1.3786	0.6178	0.8118	0.8802	0.6749	0.6784
hexanoylcarnitine (C6)	1.0794	1.0935	0.9388	1.7088	0.8757	0.7327	1.0464	0.9491	1.0852	0.8491	0.9947	0.7526	2.6272	0.5911	0.5366
pimeloylcarnitine/3-methyladipoylcarnitine (C7-DC)	1.6947	0.8684	0.9666	1.4842	1.1922	1.0522	1.1645	1.1281	0.8756	0.9607	0.8761	0.6199	1.0561	1.1071	1.1623
suberoylcarnitine (C8-DC)	1.4065	0.9259	0.3058	0.7041	1.1032	1.0774	0.877	0.3058	0.3058	1.2373	0.5718	1.0233	1.015	0.4447	0.4951
2-butenoylglycine	0.5275	0.7453	0.987	0.4147	1.5446	1.4318	1.2033	0.7831	0.8567	0.8014	1.013	0.5318	0.9615	1.1194	1.0407
malonylcarnitine	2.8491	0.882	0.3241	1.4093	1.3227	1.2308	1.255	0.4202	0.5578	0.5939	0.8311	0.8289	1.0056	0.9944	0.7289
2-aminoheptanoate	0.5031	1.907	3.0589	2.4349	0.6819	0.6275	0.7811	0.837	0.7568	1.2083	2.0817	1.189	0.82	0.5939	1.1158
2-hydroxyglutarate	1.1071	0.8402	0.9792	1.5711	0.8174	0.7962	0.8208	1.0279	1.2616	0.9674	0.9044	0.7922	0.9439	0.9673	1.0528
4-hydroxybutyrate (GHB)	1.6669	0.9287	4.2999	0.682	1.0316	1	0.8947	0.671	1.3513	0.8406	0.9321	1.5053	0.4628	0.6387	0.4628
glycerol 3-phosphate	2.2728	0.902	2.3302	1.8641	0.9845	0.8367	1.0956	1.7801	1.5364	0.7572	0.7942	0.6334	0.6847	0.3772	0.4359
choline	1.5921	1.2299	1.7201	1.2636	1.0003	1.0542	1.1445	1.3145	1.4527	0.7713	0.7623	0.8792	0.7117	0.6105	0.601
choline phosphate	3.9378	0.1756	1.1819	1.1122	1.1466	0.9152	1.0511	0.6085	0.7164	0.6053	1.0812	0.7178	1.1034	1.4471	1.0931
glycerophosphoethanolamine	1.4315	0.9269	1.1089	1.5682	1.0154	1.0935	1.3196	1.2451	1.3517	0.8399	0.8819	1.0695	0.6441	0.5899	0.6987
glycerophosphorylcholine (GPC)	1.4551	1.2838	0.8772	1.1014	0.9696	0.9938	1.1303	1.3484	1.4903	1.0062	0.891	1.302	0.7307	0.5114	0.6441
glycerophosphoserine	3.0328	1.3466	0.6743	1.2152	0.7742	0.8949	1.4439	1.0654	2.0424	0.6411	0.8114	0.6514	0.4979	0.5617	0.6274
phosphoethanolamine	1.381	0.0693	0.7955	0.6167	1.2824	1.4078	1.7623	0.8566	1.4191	0.5589	0.9069	0.7859	1.1581	1.1162	0.9784
trimethylamine N-oxide	2.504	1.2686	1.9073	6.9438	0.9395	0.954	0.6888	0.0903	0.086	9.5756	5.9301	2.4305	0.6276	0.5401	1.3039
methylphosphate	2.0539	0.6448	0.5103	0.5781	1.6097	2.0317	3.1054	0.5397	0.4695	1.5356	1.2371	1.5535	0.7738	0.9217	1.0287
inosine 5'-monophosphate (IMP)	0.5001	0.5001	0.5001	0.5001	0.5001	0.5001	1	0.5001	0.5001	0.5001	0.5001	0.5001	0.5001	1.2591	0.5001
N1-methylinosine	1.3301	1.8363	3.574	2.2803	0.8909	1.013	0.8054	0.9931	1.0069	0.9582	0.6361	0.706	0.796	0.4776	0.4564
adenine	0.62	0.9783	0.8793	0.9748	0.8146	0.2724	0.4631	1.0287	0.7967	2.5695	1.811	1.4476	1.5705	1.6034	1.7199
adenosine 5'-monophosphate (AMP)	0.3978	1.498	0.9935	2.2224	0.4979	0.4811	4.644	1.0139	1.5197	1.556	0.9857	1.1748	1.0065	7.4069	1.5113
N1-methyladenosine	1.1189	1.1669	6.4722	1.544	0.9016	1.1224	0.9279	1.4121	1.4682	1.1331	0.6881	0.7818	1.1203	0.8638	0.7841
7-methylguanine	0.7907	0.7237	4.0976	1.1506	1.1549	1.1704	0.8834	1.2331	1.0016	1.2667	0.5128	0.6414	1.1702	0.9186	1.2121
guanosine	0.1892	0.1892	0.7867	0.1892	0.1892	0.1892	0.1892	4.8066	5.5688	0.1892	0.2543	1	52.4778	93.6608	68.8178
guanosine 5'- monophosphate (5'-GMP)	0.0368	0.0368	0.0368	0.0368	0.0368	0.0368	2.7527	0.0368	0.0368	0.0368	0.0368	0.0368	0.152	2.3487	1
N2,N2-dimethylguanosine	0.5499	1.3691	11.1367	2.4189	1.1691	1.0253	1.0075	1.7059	2.1303	0.482	0.4395	0.4571	1.1067	0.6884	0.5684
2'-deoxycytidine	0.6824	0.8306	0.0936	0.8142	1.666	1.4943	1.6705	1.2785	1.261	1.2189	0.6499	0.6633	1.7678	1.3902	1.4406
2'-O-methylcytidine	0.6901	0.9856	8.6389	1.7816	1.0277	0.7701	0.9753	1.8301	2.1904	0.2967	0.556	1.1569	1.0412	1.1405	0.8142
3-methylcytidine	0.677	2.537	0.4516	3.0727	0.4516	0.4516	0.9447	1.9605	1.5714	1.3308	0.6144	0.4516	1.64	1.0519	1.5985
5-methyl-2'-deoxycytidine	1.081	1.2626	0.2752	1.1296	1.2176	1.4167	1.1211	1.5542	1.2301	1.5308	0.6053	0.9635	1.2423	0.8903	1.1415
5-methylcytidine	0.5867	1.0892	0.1274	0.8545	1.2656	1.284	1.0133	1.2831	1.5157	0.5552	0.5009	0.4917	1.5839	0.8561	0.7046
cytidine	0.8182	0.9573	0.4341	0.4966	1.0427	0.9007	0.8049	0.9334	1.2065	0.7243	0.612	1.0541	1.3011	0.6205	0.6752
cytidine 5'-monophosphate (5'-CMP)	0.9916	0.1732	0.5646	0.3331	1.51	1.6526	2.165	0.4304	1.3793	0.3848	1.0286	1.2723	1.8459	2.5613	2.0936
cytosine	0.5733	0.7389	3.6375	0.3065	0.6824	0.6305	0.9013	0.9418	0.7234	0.6824	0.3744	0.4807	0.3525	1.0582	1.1696
N4-acetylcytidine	1.9483	1.743	6.8237	1.9503	1.4298	1.1558	0.8895	0.7184	0.9603	1.1327	0.8456	0.8608	0.6871	0.5097	0.4899
3-ureidopropionate	1.0923	0.9391	1.3317	2.8504	1.1508	1.2336	0.9691	0.6683	0.9356	1.9174	0.6088	1.2541	0.8973	1.7922	1.4063
beta-alanine	0.8497	0.8802	1.3048	0.8195	1.0512	1.1144	0.8314	1.4338	1.7021	0.4206	0.5259	0.7182	1.4559	1.4366	1.012
uracil	0.9627	0.9544	10.7708	2.0884	0.8244	0.6951	0.7367	1.0859	1.7285	0.9416	1.2043	1.5364	0.9747	0.7725	0.8211
uridine 5'-monophosphate (UMP)	0.3767	0.3767	0.3767	0.3767	0.3767	0.3767	1	0.3767	0.3767	0.3767	0.3767	0.3767	0.3767	1.394	0.3767
phenylacetylglycine	1.7278	1.0451	0.5548	0.8161	0.6879	1.5608	0.8619	0.5948	0.6056	0.7401	0.7431	0.9549	0.5316	0.5258	0.8412
prolylglycine	0.2199	0.2199	1.6649	0.3902	0.2199	0.2199	0.2199	1.7764	4.7145	2.3893	1.4528	2.3965	1.4654	1.8117	1.9816
gamma-glutamyl-alpha-lysine	1.06	0.8062	1.1488	1.052	0.9019	1.0767	1.0886	2.5855	2.5924	1.5228	0.4573	0.7359	1.6921	1.2531	1.87
gamma-glutamyl-epsilon-lysine	0.9272	0.662	0.4211	1.0485	1.8701	4.5591	2.8288	3.3535	3.52	0.1505	0.3944	0.3452	3.8623	2.7878	2.8081
gamma-glutamylcitrulline	0.0262	2.6667	1.0392	1.415	0.7258	0.5349	0.4827	1.799	1.2806	2.4788	0.9213	1.7157	1.368	0.8876	1.2242
gamma-glutamylglutamate	2.2657	0.9353	1.0273	3.1845	1.0161	0.9913	1.2721	1.8138	2.2216	0.991	0.8329	0.9737	1.6455	0.9286	0.9553
gamma-glutamylglutamine	0.0682	1.5811	0.785	1.7547	0.9409	0.7106	0.6934	1.5662	1.1142	1.6487	0.7566	1.3676	1.4851	0.9745	1.2001
gamma-glutamylglycine	1.267	0.9769	1.0254	1.0851	0.9258	1.0115	0.9844	1.9991	2.2285	0.8397	0.7354	0.6672	1.4885	1.2738	1.7711
gamma-glutamylhistidine	1.3263	1.3577	0.7077	1.3093	0.9125	0.9332	1.0064	1.5288	1.1191	1.5778	0.8055	1.624	1.963	1.7155	2.3193
gamma-glutamylisoleucine	1.3722	1.3723	0.9506	0.6945	0.8158	1.0739	0.8647	1.1776	1.3442	1.4051	1.3626	1.2125	0.9951	1.6903	1.5653
gamma-glutamylleucine	2.1363	1.9056	1.4185	1.0571	0.6148	0.6853	0.849	1.8026	1.6424	2.2246	1.998	2.7915	1.0656	1.7474	2.0076
gamma-glutamylmethionine	0.103	1.7082	1.7106	0.311	0.6677	0.554	0.3483	4.7793	1.732	2.2912	0.5921	1.5463	3.0076	2.6496	3.7323
gamma-glutamylphenylalanine	1.446	1.386	1.5537	1.0256	0.59	0.6858	0.852	1.7841	1.5609	2.0377	0.9923	1.5602	1.2596	1.3089	1.8038
gamma-glutamyltryptophan	1.6853	1.4647	1.1526	2.4488	0.7177	0.7053	0.9118	1.3063	1.2501	1.7773	0.9215	1.6513	1.2546	0.9783	1.267
gamma-glutamyltyrosine	1.6136	1.0581	1.421	0.6234	0.5825	1.0055	0.8378	2.3069	2.3054	1.8548	0.6634	0.9398	1.5523	1.7275	2.1525
gamma-glutamylvaline	1.4435	1.0105	0.7853	0.9727	0.7556	1.0851	0.9895	1.4401	1.7802	1.3207	1.2119	1.2457	1.2563	1.5187	1.5835
dimethyl sulfone	0.9908	2.2027	1.3161	1.3983	0.5465	0.541	0.6502	0.6514	0.9551	1.0603	1.9158	1.4924	1.3648	0.5426	0.7608
thioproline	1.3261	0.4492	0.782	0.4522	1.8876	2.2735	3.5424	0.7268	1.0243	0.1378	1.1675	0.199	0.5956	0.8062	1.5621
ergothioneine	2.1208	0.619	0.4683	0.9028	1.895	2.1888	3.2717	0.632	0.7657	0.6327	1.631	1.2674	0.9238	0.7986	0.8601
histidine betaine (hercynine)	1.8452	2.7105	0.1585	4.5139	0.6128	0.8606	1.8896	7.4076	8.5761	0.5698	0.9859	1.6827	0.8485	0.8363	0.7487
homostachydrine	1.0154	0.8524	0.9846	0.2027	0.9058	1.1702	0.8868	2.0768	1.2105	1.4427	0.2696	0.4815	1.7179	1.6017	2.1004
indolin-2-one	0.6781	1.5393	1.6498	0.5163	0.7389	1.2122	0.599	0.4715	0.3704	0.989	1.0153	0.6985	0.8528	1.5785	1.9923
methyl indole-3-acetate	0.3008	2.0914	0.1371	0.8241	0.0418	0.0418	0.0418	1.0606	1.0023	6.0795	1.8887	4.1283	1.1758	1.6	1.1487
stachydrine	1.1079	1.0261	1.3834	0.3475	0.7164	0.7261	0.8182	1.6694	1.519	1.5763	0.5576	0.9252	1.4918	1.7495	2.1568
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	PLATFORM	Retention index	MASS	PUBCHEM ID	CHEMSPIDER	KEGG ID	HMDB ID
asparagine	LC/MS Pos Early	1225	133.06077	6267	6031	C00152	HMDB00168
aspartate	LC/MS Pos Early	1165	134.04479	5960	5745	C00049	HMDB00191
hydroxyasparagine	LC/MS Pos Early	1149	149.05568	97663	88149	C03124	HMDB32332
N-acetylasparagine	LC/MS Pos Early	785	175.07134	99715	90090		HMDB06028
creatine	LC/MS Pos Early	1947	132.07676	586	566	C00300	HMDB00064
creatinine	LC/MS Pos Early	2055	114.06619	588	568	C00791	HMDB00562
carboxyethyl-GABA	LC/MS Pos Early	2085	176.09174	2572	2474		HMDB02201
glutamate	LC/MS Pos Early	1500	148.06044	611	591	C00025	HMDB00148
glutamine	LC/MS Pos Early	1291	147.07642	5961	5746	C00064	HMDB00641
N-acetyl-aspartyl-glutamate (NAAG)	LC/MS Pos Early	1035	305.09795	5255	5065	C12270	HMDB01067
N-methyl-GABA	LC/MS Pos Early	2109	118.08626	70703	63869	C15987
pyroglutamine	LC/MS Pos Early	1900	129.06586	134508	118562
S-1-pyrroline-5-carboxylate	LC/MS Pos Early	1528	114.05496	1196	10140206	C04322	HMDB01301
2-aminobutyrate	LC/MS Pos Early	2059	104.07061	439691	388757	C02261	HMDB00650
cysteine-glutathione disulfide	LC/MS Pos Early	2465	427.09519	4247235	3455404		HMDB00656
cysteinylglycine disulfide	LC/MS Pos Early	2547	298.05259		17215992		HMDB00709
glutathione, oxidized (GSSG)	LC/MS Pos Early	2667	613.15925	65359	58835	C00127	HMDB03337
betaine	LC/MS Pos Early	1064	118.08626	247	24,219,951,173	C00719	HMDB00043
dimethylglycine	LC/MS Pos Early	1104	104.07061	673	653	C01026	HMDB00092
glycine	LC/MS Pos Early	1375	76.03931	750	730	C00037	HMDB00123
sarcosine	LC/MS Pos Early	1280	90.05496	1088	1057	C00213	HMDB00271
serine	LC/MS Pos Early	1239	106.04987	5951	5736	C00065	HMDB00187
threonine	LC/MS Pos Early	1514	120.06552	6288	6051	C00188	HMDB00167
4-guanidinobutanoate	LC/MS Pos Early	2320	146.09241	500	486	C01035	HMDB03464
guanidinosuccinate	LC/MS Pos Early	1892	176.06659	97856	88329	C03139	HMDB03157
1-methyl-4-imidazoleacetate	LC/MS Pos Early	2064	141.06586	75810	68319	C05828	HMDB02820
1-methylhistamine	LC/MS Pos Early	3040	126.10258	3614	3488	C05127	HMDB00898
1-ribosyl-imidazoleacetate	LC/MS Pos Early	2006	259.09247	5117448	4292299	C05131	HMDB02331
4-imidazoleacetate	LC/MS Pos Early	2055	127.05021	96215	86856	C02835	HMDB02024
anserine	LC/MS Pos Early	2924	241.12952	112072	100482	C01262	HMDB00194
carnosine	LC/MS Pos Early	2942	227.11387	439224	388363	C00386	HMDB00033
formiminoglutamate	LC/MS Pos Early	1880	175.07134	439233	388370	C00439	HMDB00854
histamine	LC/MS Pos Early	3035	112.08693	774	753	C00388	HMDB00870
imidazole propionate	LC/MS Pos Early	2263	141.06586	70630	63798		HMDB02271
N-acetyl-1-methylhistidine	LC/MS Pos Early	2100	212.1028	193270
N-acetyl-3-methylhistidine	LC/MS Pos Early	2056	212.10297	193270	19993498
trans-urocanate	LC/MS Pos Early	2285	139.05021	736715	643824	C00785	HMDB00301
2-methylbutyrylcarnitine (C5)	LC/MS Pos Early	3050	246.16999	6426901	4932320		HMDB00378
3-methylcrotonylglycine	LC/MS Pos Early	1980	158.08117	169485	148224		HMDB00459
isobutyrylcarnitine (C4)	LC/MS Pos Early	2810	232.15434	168379			HMDB00736
isoleucine	LC/MS Pos Early	2800	132.10191	6306	769	C00407	HMDB00172
isovalerylcarnitine (C5)	LC/MS Pos Early	3085	246.16999	6426851	4932271		HMDB00688
leucine	LC/MS Pos Early	2864	132.10191	5246661	4414789
tiglylcarnitine (C5:1-DC)	LC/MS Pos Early	2962	244.15434	22833596	17216200		HMDB02366
valine	LC/MS Pos Early	2479	118.08626	6287	6050	C00183	HMDB00883
5-aminovalerate	LC/MS Pos Early	2220	118.08626	138	135	C00431	HMDB03355
5-hydroxylysine	LC/MS Pos Early	2790	163.10772	1029	1002	C16741	HMDB00450
glutarylcarnitine (C5-DC)	LC/MS Pos Early	2393	276.14417	71464488	21403175		HMDB13130
lysine	LC/MS Pos Early	2850	147.11281	5962	5747	C00047	HMDB00182
N-trimethyl 5-aminovalerate	LC/MS Pos Early	2186	160.13321		34236878
N6,N6,N6-trimethyllysine	LC/MS Pos Early	2825	189.15976	440120	140379	C03793	HMDB01325
N6-carboxyethyllysine	LC/MS Pos Early	2695	219.13394		11312319
pipecolate	LC/MS Pos Early	2200	130.08626	849	826	C00408	HMDB00070
5-methylthioribose	LC/MS Pos Early	790	181.05291	494	480		HMDB01087
cystathionine	LC/MS Pos Early	2270	223.07471	439258	811	C02291	HMDB00099
cysteine	LC/MS Pos Early	1488	122.02703	5862	5653	C00097	HMDB00574
cysteine sulfinic acid	LC/MS Pos Early	597	154.01686	109	107	C00606	HMDB00996
methionine	LC/MS Pos Early	2526	150.05833	6137	5907	C00073	HMDB00696
methionine sulfone	LC/MS Pos Early	1250	182.04816	69961	63154
methionine sulfoxide	LC/MS Pos Early	1272	166.05325	158980	139840	C02989	HMDB02005
S-methylcysteine sulfoxide	LC/MS Pos Early	900	152.03759	82142	74136		HMDB29432
S-methylmethionine	LC/MS Pos Early	2555	164.07398	458	8351775	C05319	HMDB38670
taurine	LC/MS Pos Early	660	126.02195	1123	1091	C00245	HMDB00251
phenylalanine	LC/MS Pos Early	2878	166.08626	6140	5910	C00079	HMDB00159
(N(1) + N(8))-acetylspermidine	LC/MS Pos Early	3080	188.17574
4-acetamidobutanoate	LC/MS Pos Early	1350	146.08117	18189	17180	C02946	HMDB03681
5-methylthioadenosine (MTA)	LC/MS Pos Early	2752	298.09684	439176	388321	C00170	HMDB01173
N-acetylputrescine	LC/MS Pos Early	2230	131.11789	122356	109095	C02714	HMDB02064
putrescine	LC/MS Pos Early	3027	89.10733	1045	13837702	C00134	HMDB01414
spermidine	LC/MS Pos Early	3355	146.16518	1102	1071	C00315	HMDB01257
anthranilate	LC/MS Pos Early	2606	138.05496	227	222	C00108	HMDB01123
indolelactate	LC/MS Pos Early	2600	206.08117	92904	83867	C02043	HMDB00671
indolepropionate	LC/MS Pos Early	3205	190.08626	3744	3613		HMDB02302
kynurenine	LC/MS Pos Early	2739	209.09207	161166	141580	C00328	HMDB00684
picolinate	LC/MS Pos Early	910	124.03931	1018	993	C10164	HMDB02243
serotonin	LC/MS Pos Early	2550	177.10224	5202	5013	C00780	HMDB00259
tryptophan	LC/MS Pos Early	2986	205.09716	6305	6066	C00078	HMDB00929
3-methoxytyrosine	LC/MS Pos Early	2555	212.09174	1670	8948		HMDB01434
tyrosine	LC/MS Pos Early	2430	182.08117	6057	5833	C00082	HMDB00158
2-oxoarginine	LC/MS Pos Early	1760	174.08732	558	542	C03771	HMDB04225
argininate	LC/MS Pos Early	2150	176.10297	160437	140984		HMDB03148
arginine	LC/MS Pos Early	2825	175.11896	232	227	C00062	HMDB00517
argininosuccinate	LC/MS Pos Early	2745	291.12992	828	805	C03406	HMDB00052
citrulline	LC/MS Pos Early	1520	176.10297	9750	810	C00327	HMDB00904
dimethylarginine (SDMA + ADMA)	LC/MS Pos Early	2850	203.15026	123831	110375	C03626	HMDB01539
homoarginine	LC/MS Pos Early	2882	189.13461	9085	8732	C01924	HMDB00670
homocitrulline	LC/MS Pos Early	1908	190.11862	65072	58582	C02427	HMDB00679
N-acetylarginine	LC/MS Pos Early	2245	217.12952	67427	60752	C02562	HMDB04620
N-alpha-acetylornithine	LC/MS Pos Early	2000	175.10772	439232	388369	C00437	HMDB03357
N-methylproline	LC/MS Pos Early	1335	130.08626	557	541
N-monomethylarginine	LC/MS Pos Early	2845	189.13461	132862	117259	C03884	HMDB29416
ornithine	LC/MS Pos Early	2800	133.09716	6262	6026	C00077	HMDB03374
pro-hydroxy-pro	LC/MS Pos Early	2128	229.11829	11673055	9847785		HMDB06695
proline	LC/MS Pos Early	1603	116.07061	145742	128566	C00148	HMDB00162
trans-4-hydroxyproline	LC/MS Pos Early	1064	132.06552	5810	5605	C01157	HMDB00725
urea	LC/MS Pos Early	700	121.07201	1176	1143	C00086	HMDB00294
N-acetylglucosamine/N-acetylgalactosamine	LC/MS Pos Early	715	222.0972	24139			HMDB00215
N-acetylglucosaminylasparagine	LC/MS Pos Early	1212	336.14015	123826	21403014	C04540	HMDB00489
biotin	LC/MS Pos Early	2253	245.09545	171548	149962	C00120	HMDB00030
1-methylnicotinamide	LC/MS Pos Early	1940	137.07094	10129985	8305504	C02918	HMDB00699
N1-Methyl-4-pyridone-3-carboxamide	LC/MS Pos Early	1260	153.06586	440810	389671	C05843	HMDB04194
nicotinamide	LC/MS Pos Early	1942	123.05529	936	911	C00153	HMDB01406
nicotinamide N-oxide	LC/MS Pos Early	877	139.05021	72661	65522		HMDB02730
nicotinate ribonucleoside	LC/MS Pos Early	1536	256.08157	161234	141635	C05841	HMDB06809
trigonelline (N'-methylnicotinate)	LC/MS Pos Early	1388	138.05496	5570	5369	C01004	HMDB00875
hydroxymethylpyrimidine	LC/MS Pos Early	2207	140.08184	777	756	C01279
pyridoxal	LC/MS Pos Early	2343	168.06552	1050	1021	C00250	HMDB01545
phosphate	LC/MS Pos Early	576	98.98418	1061	1032	C00009	HMDB01429
succinylcarnitine (C4-DC)	LC/MS Pos Early	2291	262.12852	71464481	28639166		HMDB61717
carnitine	LC/MS Pos Early	1978	162.11247	10917	10455	C00318	HMDB00062
deoxycarnitine	LC/MS Pos Early	2052	146.11756	134	705	C01181	HMDB01161
butyrylcarnitine (C4)	LC/MS Pos Early	2860	232.15434	439829	184820	C02862	HMDB02013
propionylcarnitine (C3)	LC/MS Pos Early	2590	218.13869	107738	96904	C03017	HMDB00824
3-hydroxybutyrylcarnitine (1)	LC/MS Pos Early	2400	248.14925	53481617			HMDB13127
3-hydroxybutyrylcarnitine (2)	LC/MS Pos Early	2340	248.14925				HMDB13127
acetylcarnitine (C2)	LC/MS Pos Early	2282	204.12304	1	5406074	C02571	HMDB00201
adipoylcarnitine (C6-DC)	LC/MS Pos Early	2570	290.15982	71296139	28540385		HMDB61677
hexanoylcarnitine (C6)	LC/MS Pos Early	3308	260.18564	6426853	4932273		HMDB00705
pimeloylcarnitine/3-methyladipoylcarnitine (C7-DC)	LC/MS Pos Early	2773	304.17547
suberoylcarnitine (C8-DC)	LC/MS Pos Early	2964	318.19112
2-butenoylglycine	LC/MS Pos Early	1526	144.06552	6303498	4877902
malonylcarnitine	LC/MS Pos Early	2086	248.11287	22833583	21403153		HMDB02095
2-aminoheptanoate	LC/MS Pos Early	3160	146.11756	227939	198338
2-hydroxyglutarate	LC/MS Pos Early	958	131.03389	43	42	C02630	HMDB00606
4-hydroxybutyrate (GHB)	LC/MS Pos Early	1148	87.04406	10413	9984	C00989	HMDB00710
glycerol 3-phosphate	LC/MS Pos Early	580	173.02095	754	734	C00093	HMDB00126
choline	LC/MS Pos Early	1961	104.10699	305	149278	C00114	HMDB00097
choline phosphate	LC/MS Pos Early	700	184.07332	1014	119298	C00588	HMDB01565
glycerophosphoethanolamine	LC/MS Pos Early	659	216.06315	123874	110410	C01233	HMDB00114
glycerophosphorylcholine (GPC)	LC/MS Pos Early	672	258.1101	71920	571409	C00670	HMDB00086
glycerophosphoserine	LC/MS Pos Early	577	260.05298	3081457	2339060
phosphoethanolamine	LC/MS Pos Early	700	142.02638	1015	990	C00346	HMDB00224
trimethylamine N-oxide	LC/MS Pos Early	2100	76.07569	1145	1113	C01104	HMDB00925
methylphosphate	LC/MS Pos Early	544	112.99983	13130	12578		HMDB61711
inosine 5'-monophosphate (IMP)	LC/MS Pos Early	650	349.05438	8582	5482599	C00130	HMDB00175
N1-methylinosine	LC/MS Pos Early	1430	283.1037	65095	513976		HMDB02721
adenine	LC/MS Pos Early	2221	136.06178	190	185	C00147	HMDB00034
adenosine 5'-monophosphate (AMP)	LC/MS Pos Early	1013	348.07037	6083	10239183	C00020	HMDB00045
N1-methyladenosine	LC/MS Pos Early	2120	282.11969	27476	4573813	C02494	HMDB03331
7-methylguanine	LC/MS Pos Early	2175	166.07234	11361	10883	C02242	HMDB00897
guanosine	LC/MS Pos Early	1728	284.09895	6802	6544	C00387	HMDB00133
guanosine 5'- monophosphate (5'-GMP)	LC/MS Pos Early	800	364.06528	6804	741	C00144	HMDB01397
N2,N2-dimethylguanosine	LC/MS Pos Early	2210	312.13025	92919	83878		HMDB04824
2'-deoxycytidine	LC/MS Pos Early	2193	228.09789	13711	13117	C00881	HMDB00014
2'-O-methylcytidine	LC/MS Pos Early	2411	258.10845	150971	133067
3-methylcytidine	LC/MS Pos Early	2176	258.10845	159649	9164190
5-methyl-2'-deoxycytidine	LC/MS Pos Early	2303	242.11354	440055	389065	C03592	HMDB02224
5-methylcytidine	LC/MS Pos Early	2227	258.10845	92918	83877		HMDB00982
cytidine	LC/MS Pos Early	2124	244.0928	6175	5940	C00475	HMDB00089
cytidine 5'-monophosphate (5'-CMP)	LC/MS Pos Early	835	324.05914	6131	5414497	C00055	HMDB00095
cytosine	LC/MS Pos Early	2060	112.05054	597	577	C00380	HMDB00630
N4-acetylcytidine	LC/MS Pos Early	1580	286.10337	107461	96702		HMDB05923
3-ureidopropionate	LC/MS Pos Early	875	133.06077	111	109	C02642	HMDB00026
beta-alanine	LC/MS Pos Early	1905	90.05496	239	234	C00099	HMDB00056
uracil	LC/MS Pos Early	827	113.03456	1174	1141	C00106	HMDB00300
uridine 5'-monophosphate (UMP)	LC/MS Pos Early	590	325.04315	6030	1399139	C00105	HMDB00288
phenylacetylglycine	LC/MS Pos Early	2317	194.08117	68144	61452	C05598	HMDB00821
prolylglycine	LC/MS Pos Early	2136	173.09207	6426709	4932143		HMDB11178
gamma-glutamyl-alpha-lysine	LC/MS Pos Early	2784	276.1554	65254	58747
gamma-glutamyl-epsilon-lysine	LC/MS Pos Early	2717	276.1554	7015685	5378717		HMDB03869
gamma-glutamylcitrulline	LC/MS Pos Early	1644	305.14556
gamma-glutamylglutamate	LC/MS Pos Early	1775	277.10303	92865	83831	C05282	HMDB11737
gamma-glutamylglutamine	LC/MS Pos Early	1430	276.11902	150914	133013	C05283	HMDB11738
gamma-glutamylglycine	LC/MS Pos Early	1535	205.0819	165527	145071		HMDB11667
gamma-glutamylhistidine	LC/MS Pos Early	2740	285.11935	7017195	5380197
gamma-glutamylisoleucine	LC/MS Pos Early	2940	261.1445	14253342	21403145		HMDB11170
gamma-glutamylleucine	LC/MS Pos Early	2991	261.1445	151023	133115		HMDB11171
gamma-glutamylmethionine	LC/MS Pos Early	2640	279.10092	7009567	5373147		HMDB29155
gamma-glutamylphenylalanine	LC/MS Pos Early	2992	295.12885	111299	99868		HMDB00594
gamma-glutamyltryptophan	LC/MS Pos Early	2975	334.13975	3989307	2302065		HMDB29160
gamma-glutamyltyrosine	LC/MS Pos Early	2518	311.12377	94340	85142		HMDB11741
gamma-glutamylvaline	LC/MS Pos Early	2700	247.12885	7015683			HMDB11172
dimethyl sulfone	LC/MS Pos Early	832	95.01613	6213	5978	C11142	HMDB04983
thioproline	LC/MS Pos Early	1250	134.02703	93176	84120
ergothioneine	LC/MS Pos Early	850	230.09578	3032311	2297320	C05570	HMDB03045
histidine betaine (hercynine)	LC/MS Pos Early	2094	198.12371	3083620	2340795
homostachydrine	LC/MS Pos Early	1750	158.11756	441447	390180	C08283	HMDB33433
indolin-2-one	LC/MS Pos Early	2575	134.06004	321710	284794	C12312
methyl indole-3-acetate	LC/MS Pos Early	3380	190.08626	74706	67279		HMDB29738
stachydrine	LC/MS Pos Early	1440	144.10191	115244	103115	C10172	HMDB04827
METABOLITES_END
#END