#METABOLOMICS WORKBENCH belielen_20190924_052541 DATATRACK_ID:1821 STUDY_ID:ST001253 ANALYSIS_ID:AN002082 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 Polar: Instrument Waters Acquity , Reversed phase, Column: BEH Amide (150
CH:CHROMATOGRAPHY_SUMMARY        	X2mm, 1.7um),
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Waters Acquity
CH:COLUMN_NAME                   	Waters Acquity BEH Amide (150 x 2.1mm, 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                      	NEGATIVE
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
alanine	1.0031	1.0043	2.0511	0.5192	0.8885	1.0601	0.8912	1.0375	0.8734	0.8674	1.0057	1.0833	0.6584	1.5871	1.1698
N-acetylalanine	1.234	0.873	1.5622	0.847	0.9199	1.089	0.9936	0.997	1.1608	1.3727	1.2786	1.5353	1.0484	1.2434	1.1849
N-acetylaspartate (NAA)	0.7253	0.6079	0.9469	0.5926	0.7966	1.0791	1.3913	1.4487	1.446	0.7252	0.9549	0.6298	1.0088	1.4481	1.0453
guanidinoacetate	0.5918	0.4469	1.6199	1.2337	1.5426	1.1289	1	1.6427	1.6522	0.2539	0.9781	0.7072	1.5488	1.0505	0.7029
alpha-ketoglutaramate	1.9326	1.6527	0.885	2.7986	0.5606	0.3906	0.4574	2.0456	1.7123	1.2753	1.2368	0.9956	0.7833	0.9636	1.0175
N-acetylglutamate	1.2353	0.5563	1.0829	1.1203	0.7708	0.489	0.7264	0.9306	0.7934	3.0394	1.0785	2.794	0.9065	1.7985	2.2684
N-acetylglutamine	0.9017	0.5424	0.8355	1.4798	1.1532	1.0185	1.1773	0.9815	0.8637	1.3431	0.5646	1.2698	0.9585	1.0305	1.192
2-hydroxybutyrate/2-hydroxyisobutyrate	1.5271	2.0844	0.9107	1.2867	0.5893	0.4562	0.4873	0.6801	0.5798	1.0943	1.233	0.6401	0.7719	1.0354	0.9595
N-acetylglycine	0.7114	0.4545	0.7094	0.4517	1.352	1.3583	1.011	0.5997	0.7442	0.989	1.2954	0.7377	0.9586	1.5009	1.143
N-acetylserine	0.9618	0.6837	2.369	0.6262	1.0984	1.4279	1.232	1.4421	1.4435	1.2491	0.7798	1.3758	1.165	1.9128	1.8984
3-hydroxyisobutyrate	1.3817	0.7271	1.0084	0.4362	0.7562	0.6633	0.661	0.6044	0.6503	1.186	1.7423	1.125	0.5434	1.5337	1.3054
3-methyl-2-oxobutyrate	0.9829	1.1361	0.2996	0.4462	1.1688	1.1379	0.8909	0.4459	0.6305	0.5817	1.3583	0.596	0.8645	1.2053	0.8651
3-methylglutaconate	1.3092	1.0175	1.1691	1.717	0.6972	0.7706	0.7456	0.911	0.7646	1.2973	1.4751	0.9299	0.7905	1.2482	1.023
ethylmalonate	1.8185	1.258	0.9644	1.3805	0.7254	0.8091	0.6269	0.6574	0.6935	2.3663	1.2547	1.3604	0.7526	0.5764	0.5671
methylsuccinate	1.1799	1.1907	2.3973	2.0319	0.9243	0.6096	0.6492	0.8999	0.7178	1.4879	1.6999	2.7799	0.7942	0.9519	0.9524
2-oxoadipate	1.1357	0.7362	1.5121	0.5294	1.5617	1.3096	2.2542	0.7009	0.481	1.8035	1.7298	0.6201	1.4231	1.556	2.0846
N2-acetyllysine	1.5277	1.0118	1.9742	0.7914	0.9241	1.4809	1.3043	2.6553	2.5414	1.3322	0.6266	1.3363	1.1247	2.4739	2.4134
N6-acetyllysine	1.1801	0.8577	1.9204	0.9382	0.7799	1.0336	1.0894	2.1749	1.6792	1.3917	0.7351	1.1947	1.0571	2.4752	2.6023
cysteine s-sulfate	1.6345	0.9721	1.5983	1.1905	1.0596	0.6659	0.3327	1.0279	0.7353	2.3721	2.1044	2.7176	0.5985	1.4744	1.5398
cystine	0.4785	0.8627	3.9068	1.3412	2.0389	2.4981	1.2302	0.9417	1.002	0.5699	0.9404	1.0696	1.075	1.7151	1.5211
hypotaurine	0.5442	0.778	0.5439	0.9662	0.9366	1.2783	1.1628	1.0115	1.2142	0.6982	1.5629	0.555	1.3168	1.578	1.2422
N-formylanthranilic acid	0.5524	0.5429	1.0905	0.7347	0.5126	1.0078	1.0305	0.7725	0.8026	1.1493	1.573	0.5288	0.6603	1.1814	1.5529
2-hydroxyphenylacetate	0.1997	1.6106	1	0.6988	0.1997	0.1997	0.1997	0.3323	0.2788	1.2437	1.0806	1.4529	0.1997	0.4689	0.5341
gentisate	0.941	2.2226	0.3572	0.3572	0.633	0.3763	0.3572	1.6931	1.1473	4.7926	4.1606	3.8414	0.9054	3.4903	3.3972
erythronate	1.7297	2.6898	1.8783	1.7338	0.5493	0.5478	0.5768	1.0099	0.8333	2.7237	1.5053	1.58	0.6493	1.0832	1.3248
glucuronate	2.3717	1.2173	1.4817	1.3774	0.9114	0.9358	0.9682	1.1295	1.2202	1.6918	1.0364	1.8562	0.7251	0.9917	0.8852
N-acetylneuraminate	1.9077	0.849	1.2157	1.0925	0.8045	0.9507	1.2383	0.7961	1.1256	1.3208	1.109	1.2464	1.014	1.1827	1.0303
sucrose	0.3606	1.6984	2.8875	0.7932	0.4753	0.8667	0.405	1.0404	0.9749	6.2366	40.0715	4.3104	116.2993	6.4934	15.2754
fructose	1.3571	4.9851	1.0807	2.3268	0.2943	0.2335	0.2323	0.7513	0.7228	4.6752	5.2862	3.9162	0.5183	0.7303	2.2204
mannitol/sorbitol	1.5602	3.7876	3.1929	2.4983	0.7298	0.8314	0.7963	2.0698	1.8504	0.5136	0.8371	0.7459	0.2851	0.3897	0.2969
mannose	1.3496	1.4361	1.148	1.892	0.7163	0.8914	0.5518	0.2212	0.2924	2.3283	0.9207	2.3755	1.0522	0.991	0.7984
glucose	2.7931	2.1897	1.5324	1.6256	0.7491	0.7644	0.7286	0.1473	0.2969	2.3635	2.693	2.3209	0.8081	0.9091	0.95
glycerate	1.1071	1.3058	0.6534	1.2505	0.48	0.5929	0.5348	0.6722	0.7825	1.7486	1.3722	1.502	0.7371	0.8924	0.9229
lactate	1.2771	1.4326	2.0717	1.1921	1.0698	0.9504	0.9558	1.4951	1.3326	0.6065	0.8908	0.8418	0.7608	0.8069	0.8266
pyruvate	0.9867	0.5785	2.9363	0.382	3.8771	3.3467	2.8825	0.37	0.2965	1.1657	1.7747	1.2708	1.176	1.2622	1.273
arabitol/xylitol	2.0927	3.1447	1.002	2.1299	0.7023	0.706	0.8371	4.2628	2.8504	1.6261	1.0239	1.4088	0.998	1.6418	1.5562
arabonate/xylonate	1.8139	2.4576	2.1092	1.2097	0.3109	0.4325	0.9227	0.8434	0.9179	3.8831	1.2791	3.3503	0.4582	0.8908	1.0029
ribitol	3.0837	12.1545	1.7612	6.9787	0.5034	0.452	0.3715	11.2434	8.8977	0.3539	0.3334	0.6649	0.5884	0.6952	0.3664
ribonate	0.2423	2.5841	1.2708	0.2423	0.5631	0.7924	0.5531	0.2423	0.4148	3.2121	0.2423	2.2431	0.7213	0.917	1.1434
ribose	5.024	1.5498	0.5039	1.0017	0.2249	0.1759	0.1455	0.8535	0.2999	9.9333	7.0674	8.5339	2.6773	2.2424	3.0206
ribulonate/xylulonate	1.6264	1.5868	1.6374	1.6737	0.4729	0.7114	0.5124	0.8292	0.9113	2.2506	2.0437	2.1084	0.8271	0.9529	0.984
sedoheptulose	3.7734	1.3515	0.7079	0.5412	0.4562	0.5773	0.2058	0.2798	1.1614	1.5626	2.1205	2.6526	0.638	0.5594	1.9784
xylose	0.639	1.5935	0.2171	0.2171	0.5422	0.3829	0.2952	1	2.989	0.2171	0.2171	0.2171	0.2171	2.6227	0.2171
ribose 1-phosphate	8.3274	0.064	1.2605	0.064	0.2791	0.064	0.4178	0.064	0.064	0.3172	4.3855	1.3629	2.3376	4.7298	1
ribulose/xylulose 5-phosphate	10.3485	0.1144	1.0622	0.1144	1.6514	1	2.6671	0.1144	0.4171	1.1133	5.275	6.3614	5.2571	11.7851	4.0826
gulonate	1.8623	0.4687	0.7927	1.8847	0.9872	1.003	1.1503	0.6468	0.7994	2.3107	0.997	1.223	0.6796	1.6502	1.5577
threonate	1.1461	0.7941	1.2002	1.5075	0.6002	0.6889	0.9195	0.7699	0.7982	1.3058	1.0623	1.3764	0.7376	0.9435	0.9385
quinolinate	1.605	0.6524	0.4796	0.4525	0.9941	1.6056	3.2049	1.2698	1.1121	2.3846	1.7147	0.8392	0.8192	5.2184	5.976
acetylphosphate	3.4666	0.2901	0.5704	0.574	0.7201	0.7392	1.3785	0.6854	1.1333	1.1435	2.1326	1.915	1.9325	2.3908	1.9293
alpha-ketoglutarate	1.4379	0.4775	0.944	0.7547	1.1158	0.9738	1.123	0.4814	0.5319	0.9347	1.8667	0.6663	1.1185	1.0393	1.176
fumarate	1.8202	0.9632	2.5489	0.9988	1.0012	0.8545	0.9645	1.0558	1.0043	0.7043	1.1137	0.6507	0.7381	1.0525	0.9613
isocitric lactone	2.0996	1.135	2.2087	1.0184	0.8408	1.028	0.8304	0.8987	0.7692	1.5491	1.3067	1.1686	0.698	1.434	1.6215
itaconate	1.5138	1.64	4.0823	4.7817	0.6616	0.5193	0.8278	0.649	0.5711	3.6684	1.2166	2.686	0.5788	0.6234	0.8053
succinate	1.8637	1.2419	6.9027	1.4985	0.7875	0.6813	0.7599	1.218	1.3415	0.84	1.3185	0.6996	0.7562	0.8073	0.8325
tricarballylate	1.916	2.9995	1.093	1.2777	0.4418	0.3165	0.5198	0.6549	1.539	2.213	2.5871	2.2403	2.3866	4.3524	3.0041
methylmalonate (MMA)	1.1983	1.1793	2.5491	1.5304	0.9175	0.9028	0.7779	1.1712	1.008	1.1112	0.8471	1.0292	1.0448	1.0858	0.9734
malonate	0.8371	1.0424	0.902	0.9061	0.5232	0.7534	0.5217	1.2055	1.0252	1.182	0.9538	1.0015	1.1091	1.0017	1.0915
3-hydroxyadipate	4.8118	0.8547	2.3705	0.4539	0.4007	0.3134	0.344	0.4457	0.3548	4.3784	1.2629	0.4332	0.4608	1.6101	1.694
3-methylglutarate/2-methylglutarate	0.7778	1.2547	1.057	0.9813	0.3089	0.5848	0.1681	0.6817	0.1681	1.5056	1.7308	1.9595	1.5392	1.363	1.4821
adipate (C6-DC)	1.5418	1.0477	0.6605	1.0591	0.5377	0.6998	0.3646	0.9369	0.7393	0.9459	1.2737	1.0065	0.889	0.8661	0.9566
glutarate (C5-DC)	1.0645	1.012	0.6015	0.5955	0.5485	0.4621	0.7407	1.1715	1.4325	0.7897	1.4611	1.0021	0.9979	1.2756	1.2916
heptenedioate (C7:1-DC)	0.7275	0.7623	1.7506	1.3888	0.418	0.418	0.418	0.418	0.418	0.418	0.8887	0.418	0.418	0.418	0.418
maleate	1.0302	0.7635	1.0303	0.8115	1.1727	0.9075	0.8957	1.0893	1.3044	1.1452	1.0286	1.3153	0.8918	1.1498	1.0846
pimelate (C7-DC)	1.13	1.2122	0.9528	0.4037	0.234	0.3302	0.503	0.234	0.234	1.3662	1.6206	1.4104	0.7213	0.6592	0.6932
glycerophosphoglycerol	4.4014	0.6428	1.539	1.5923	0.6538	0.4668	0.8402	0.3191	0.6434	0.8052	1.1491	1.1937	0.6598	0.9999	0.7684
myo-inositol	2.1097	0.8566	0.9944	1.1212	0.5995	0.7944	0.7833	0.9984	0.8055	1.051	1.0579	0.9209	1.0205	0.9654	1.0738
3-hydroxybutyrate (BHBA)	1.6	0.9919	0.264	0.3529	0.3766	0.261	0.288	0.3704	0.3193	0.9374	2.6369	1.2925	0.9312	1.21	1.0081
3-hydroxy-3-methylglutarate	1.5451	1.0253	0.9786	1.5449	0.638	0.6329	0.8394	0.7906	0.601	1.804	1.4424	1.2263	1.0214	1.3791	0.834
1-stearoyl-2-docosahexaenoyl-GPE (18:0/22:6)	1.3381	1.4515	0.9288	3.708	1.2798	1.3121	1.3068	0.6544	0.9559	2.3513	1.8785	2.0399	1.1732	1.3957	1.0137
1-stearoyl-2-oleoyl-GPG (18:0/18:1)	0.6647	0.8494	1.1099	0.6516	0.9861	1.0127	1.0615	1.1918	0.9264	1.0276	1.3288	0.8799	1.2231	1.2935	1.3498
1-palmitoyl-2-oleoyl-GPI (16:0/18:1)	0.9323	0.7593	0.8938	1.026	1.1832	1.347	1.3895	1.5966	1.9304	1.0598	0.8926	1.8984	1.2196	1.4993	1.1921
glycerophosphoinositol	1.7384	1.0085	1.335	0.9915	0.4996	0.5031	0.6589	1.4215	2.5806	1.1119	0.8478	1.0134	0.6919	1.2937	0.6122
sphingosine 1-phosphate	0.8414	1.3022	2.5268	1.1094	0.2809	0.4277	0.4833	0.8009	1.1809	1.6709	1.0181	1.9286	1.4629	1.2963	1.0418
allantoic acid	0.8214	1.3261	0.3828	1	0.3643	0.3643	0.3643	0.831	0.9956	2.0842	1.2579	0.9952	0.7784	0.8282	0.8681
allantoin	1.1232	0.9824	1.7481	0.8246	1.0291	1.2149	0.9752	0.915	1.0088	1.3714	0.9574	0.8849	0.7957	1.1266	1.084
dihydroorotate	0.0821	5.0895	50.0082	1.1551	0.0821	0.0821	0.0821	2.9428	0.6125	0.0821	0.0821	0.0821	0.0821	0.0821	0.0821
N-carbamoylaspartate	1.3892	1.5161	32.0616	0.9703	0.49	0.5469	0.7551	1.3747	1.98	0.5336	0.5008	0.5944	0.3523	0.2975	0.306
orotate	0.7248	1.1807	13.9244	1.2567	0.5679	0.5832	0.611	0.9432	1.2402	0.6314	0.3729	0.8409	0.7377	0.4301	0.4931
orotidine	1.5505	0.8946	1.8255	1.0293	0.8077	0.8314	1.3199	1.1038	1.4515	1.5017	1.3022	1.5052	1.0406	0.9889	1.0686
gamma-glutamylthreonine	1.137	1.0412	0.7232	0.3303	0.9188	1.2088	1.1525	2.5215	2.5058	0.9137	0.7142	0.8101	1.6155	2.3411	2.4203
glycolate (hydroxyacetate)	0.9554	1.7545	0.3983	1.0959	0.2808	0.3529	0.4047	1.2334	1.1145	1.3383	0.9276	3.5802	1.3217	2.0799	1.196
perfluorooctanesulfonic acid (PFOS)	0.6532	1.875	1.3684	0.6118	0.8309	0.6787	0.9215	0.7203	0.5708	1.0643	0.8679	1.2193	0.8863	1.0118	0.9882
salicylate	1.2803	1.2653	1.5958	0.6258	0.5044	1.2063	1	0.9179	0.7298	1.8812	1.8024	1.6909	1.0678	1.9617	2.022
2,3-dihydroxyisovalerate	2.3105	0.832	2.3005	0.5327	0.6379	0.8295	1.3102	1.6195	1.6581	1.0657	0.9394	0.9041	0.471	2.7948	2.7665
erythritol	1.4378	2.4372	1.7945	2.046	0.6074	0.7039	0.7603	1.7992	1.3154	1.4535	0.6732	0.8208	0.5813	0.8157	0.8768
gluconate	3.5191	3.2689	1.4022	7.7458	0.4187	0.3917	0.6004	0.2315	0.2694	1.8567	2.6537	2.0627	0.3579	0.3973	1.5354
N-glycolylneuraminate	5.1695	0.5393	1.5454	1.6295	0.924	1.2589	1.2488	0.5364	1.2223	1.0215	0.6875	0.602	0.6772	0.6787	0.5104
quinate	1.9882	1.8771	6.0709	0.9981	0.4454	0.4536	0.5391	0.9868	1.7979	2.8898	3.0347	5.9136	1.3795	4.1866	2.8105
caffeic acid sulfate	3.2483	2.3692	3.9944	0.7735	0.7389	0.7165	0.6733	1.877	2.0928	7.7815	5.9436	6.2303	2.707	2.8743	2.5521
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	PLATFORM	Retention index	MASS	PUBCHEM ID	CHEMSPIDER	KEGG ID	HMDB ID
alanine	LC/MS Polar	2780.3	88.0404	5950	5735	C00041	HMDB00161
N-acetylalanine	LC/MS Polar	1564.8	130.05096	88064	79449	C02847	HMDB00766
N-acetylaspartate (NAA)	LC/MS Polar	3143	174.04079	65065	58576	C01042	HMDB00812
guanidinoacetate	LC/MS Polar	2884	116.04655	763	743	C00581	HMDB00128
alpha-ketoglutaramate	LC/MS Polar	1916	144.03023
N-acetylglutamate	LC/MS Polar	3106	188.05644	70914	1266066	C00624	HMDB01138
N-acetylglutamine	LC/MS Polar	2140	187.07243	182230	158492	C02716	HMDB06029
2-hydroxybutyrate/2-hydroxyisobutyrate	LC/MS Polar	1258	103.04006
N-acetylglycine	LC/MS Polar	1780	116.03531	10972	10507		HMDB00532
N-acetylserine	LC/MS Polar	2000	146.04588	65249	58744		HMDB02931
3-hydroxyisobutyrate	LC/MS Polar	1619	103.04007	87	10140307	C06001	HMDB00336
3-methyl-2-oxobutyrate	LC/MS Polar	911	115.04006	49	48	C00141	HMDB00019
3-methylglutaconate	LC/MS Polar	2700	99.04518	1551553	1267861		HMDB00522
ethylmalonate	LC/MS Polar	2785	131.03498	11756	11263		HMDB00622
methylsuccinate	LC/MS Polar	2800	131.03498	10349	9922		HMDB01844
2-oxoadipate	LC/MS Polar	2633.1	159.0299	71	70	C00322	HMDB00225
N2-acetyllysine	LC/MS Polar	3372.6	187.10881	92907	83869	C12989	HMDB00446
N6-acetyllysine	LC/MS Polar	2612.6	187.10881	92832	83801	C02727	HMDB00206
cysteine s-sulfate	LC/MS Polar	2273	199.96928	115015	102939	C05824	HMDB00731
cystine	LC/MS Polar	3424	239.01657	67678	575	C00491	HMDB00192
hypotaurine	LC/MS Polar	2763.4	108.01247	107812	96959	C00519	HMDB00965
N-formylanthranilic acid	LC/MS Polar	900	164.03531	101399	91624	C05653	HMDB04089
2-hydroxyphenylacetate	LC/MS Polar	858.6	151.04006	11970	11476	C05852	HMDB00669
gentisate	LC/MS Polar	905	153.01933	3469	3350	C00628	HMDB00152
erythronate	LC/MS Polar	2186	135.02989	2781043	2061231		HMDB00613
glucuronate	LC/MS Polar	3233.3	193.03537	444791	58552	C00191	HMDB00127
N-acetylneuraminate	LC/MS Polar	3072.6	308.0987	439197	10292217	C00270	HMDB00230
sucrose	LC/MS Polar	3092	387.11442	5988	5768	C00089	HMDB00258
fructose	LC/MS Polar	2065	179.05611	5984	5764	C00095	HMDB00660
mannitol/sorbitol	LC/MS Polar	2320	181.07176	5780	440	C00794	HMDB00247
mannose	LC/MS Polar	2200	179.05611	18950	141983	C00159	HMDB00169
glucose	LC/MS Polar	2342	179.05611	79025	71358	C00031	HMDB00122
glycerate	LC/MS Polar	2070.4	105.01933	752	732	C00258	HMDB00139
lactate	LC/MS Polar	1468.8	89.02442	612	592	C00186	HMDB00190
pyruvate	LC/MS Polar	1083	87.00877	1060	96901	C00022	HMDB00243
arabitol/xylitol	LC/MS Polar	1932.4	151.0612	6912		C01904
arabonate/xylonate	LC/MS Polar	2700	165.04046
ribitol	LC/MS Polar	1789.6	151.06119	6912	10254628	C00474	HMDB00508
ribonate	LC/MS Polar	2425	165.04046	5460677	4574162	C01685	HMDB00867
ribose	LC/MS Polar	1508.2	195.05103	5779	4470639	C00121	HMDB00283
ribulonate/xylulonate	LC/MS Polar	2350	165.04046
sedoheptulose	LC/MS Polar	2255	209.06667	5459879	4573620		HMDB03219
xylose	LC/MS Polar	1727	195.05103	135191	85957	C00181	HMDB00098
ribose 1-phosphate	LC/MS Polar	4025	229.01188	439236	388373	C00620	HMDB01489
ribulose/xylulose 5-phosphate	LC/MS Polar	3888	229.01187			C00199
gulonate	LC/MS Polar	2750	195.05102	9794176	7969943	C00257	HMDB03290
threonate	LC/MS Polar	2384	135.02989	151152	133224	C01620	HMDB00943
quinolinate	LC/MS Polar	3000	166.01458	1066	1037	C03722	HMDB00232
acetylphosphate	LC/MS Polar	4013.9	138.98018	186	181	C00227	HMDB01494
alpha-ketoglutarate	LC/MS Polar	2700	145.01425	51	50	C00026	HMDB00208
fumarate	LC/MS Polar	3084	115.00368	444972	10197150	C00122	HMDB00134
isocitric lactone	LC/MS Polar	2970	173.00916	98259	88729
itaconate	LC/MS Polar	2969	129.01933	811	789	C00490	HMDB02092
succinate	LC/MS Polar	3149	117.01933	1110	1078	C00042	HMDB00254
tricarballylate	LC/MS Polar	4200		14925	14220	C19806	HMDB31193
methylmalonate (MMA)	LC/MS Polar	3078.4	117.01933	487	473	C02170	HMDB00202
malonate	LC/MS Polar	3447	103.00368	867	844	C00383	HMDB00691
3-hydroxyadipate	LC/MS Polar	3131	161.04554	151913	133894		HMDB00345
3-methylglutarate/2-methylglutarate	LC/MS Polar	2832	145.05063		11781		HMDB00752
adipate (C6-DC)	LC/MS Polar	3000	145.05063	196	191	C06104	HMDB00448
glutarate (C5-DC)	LC/MS Polar	2900	131.03498	743	3618533	C00489	HMDB00661
heptenedioate (C7:1-DC)	LC/MS Polar	2816	157.05063
maleate	LC/MS Polar	2640	115.00368	444266	392248	C01384	HMDB00176
pimelate (C7-DC)	LC/MS Polar	2745	159.06628	385	376	C02656	HMDB00857
glycerophosphoglycerol	LC/MS Polar	2430	245.04317	439964	388990	C03274
myo-inositol	LC/MS Polar	3506.3	225.06159	892	10239179	C00137	HMDB00211
3-hydroxybutyrate (BHBA)	LC/MS Polar	1444	103.04007	441	428	C01089	HMDB00357
3-hydroxy-3-methylglutarate	LC/MS Polar	2850	161.04555	1662	4573695	C03761	HMDB00355
1-stearoyl-2-docosahexaenoyl-GPE (18:0/22:6)	LC/MS Polar	752	790.53922	9546798	7825748		HMDB05334
1-stearoyl-2-oleoyl-GPG (18:0/18:1)	LC/MS Polar	717	775.54946
1-palmitoyl-2-oleoyl-GPI (16:0/18:1)	LC/MS Polar	893	835.5342		24767668		HMDB09783
glycerophosphoinositol	LC/MS Polar	3850	333.05922	167572
sphingosine 1-phosphate	LC/MS Polar	1850	378.24148	5283560	4446673	C06124	HMDB00277
allantoic acid	LC/MS Polar	2960	175.04728	203	198	C00499	HMDB01209
allantoin	LC/MS Polar	1672	157.03671	204	199	C02350	HMDB00462
dihydroorotate	LC/MS Polar	1910	157.02548	648	628	C00337	HMDB03349
N-carbamoylaspartate	LC/MS Polar	3800	175.03604	93072	4573859	C00438	HMDB00828
orotate	LC/MS Polar	1638.1	155.00983	967	942	C00295	HMDB00226
orotidine	LC/MS Polar	2250	287.05209	92751	83729		HMDB00788
gamma-glutamylthreonine	LC/MS Polar	3476	247.09356	76078708	21403107		HMDB29159
glycolate (hydroxyacetate)	LC/MS Polar	1790.4	159.01073	757	737	C00160	HMDB00115
perfluorooctanesulfonic acid (PFOS)	LC/MS Polar	662	498.93021	74483	67068	C18142	HMDB59586
salicylate	LC/MS Polar	802	137.02422	338	331	C00805	HMDB01895
2,3-dihydroxyisovalerate	LC/MS Polar	1050	133.05063	677	657	C04039	HMDB12141
erythritol	LC/MS Polar	1491	167.05611	222285	13835932	C00503	HMDB02994
gluconate	LC/MS Polar	2922	195.05102	10690	10240	C00257	HMDB00625
N-glycolylneuraminate	LC/MS Polar	3327.5	324.09362	123802	3794850	C03410	HMDB00833
quinate	LC/MS Polar	2432.9	191.05611	6508	10246715	C00296	HMDB03072
caffeic acid sulfate	LC/MS Polar	1307	258.99179		30777608		HMDB41708
METABOLITES_END
#END