#METABOLOMICS WORKBENCH belielen_20190924_052541 DATATRACK_ID:1821 STUDY_ID:ST001253 ANALYSIS_ID:AN002081 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 negative: Waters Acquity , Reversed phase, separate column BEH C18 (100
CH:CHROMATOGRAPHY_SUMMARY        	X2mm, 1.7um), basic negative ion optimized 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                      	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
creatine phosphate	1.2159	0.1816	0.5728	0.982	1.713	1.752	1.4242	0.3742	0.5783	0.1906	1.0744	0.5978	0.6027	0.9844	0.523
beta-citrylglutamate	0.3531	0.3531	0.3531	0.3721	0.3531	0.3531	0.3531	0.5622	0.3531	0.3531	1.7178	0.3531	0.3531	0.8107	0.6756
5-oxoproline	1.3631	1.121	2.6961	1.7435	0.7632	0.7829	0.7967	1.2962	1.3055	1.0334	1.039	0.9893	0.9899	0.8772	0.9209
ophthalmate	1.0557	0.1447	0.1447	1.2201	1.4533	1.5869	2.2066	1.2526	1.1674	0.1447	0.1672	0.1447	0.9761	0.4037	0.4122
S-methylglutathione	4.1728	1.8144	0.7127	2.2113	1.0221	0.7681	0.9779	1.0353	0.8856	1.3672	0.9741	1.0935	0.0698	0.2715	0.3156
N-acetylthreonine	1.2043	1.22	1.6502	0.7846	0.9361	1.074	1.3642	2.0485	2.1774	1.276	0.6984	1.277	0.7969	1.5476	1.6097
1-methylhistidine	0.2765	0.5454	0.7426	2.8919	1.0963	1.0054	1.1243	1.0413	0.9946	1.0172	0.2176	0.2111	1.3774	1.5246	1.3361
3-methylhistidine	0.1796	0.8356	1.0315	0.8345	1.7428	2.0714	1.3901	0.8811	0.7387	1.2547	0.3025	0.3849	1.1288	1.4054	1.2192
histidine	0.6644	0.7613	0.2356	0.3868	1.001	1.0269	1.0955	0.9849	0.9284	1.3096	0.999	1.2798	1.0496	1.3226	1.2648
imidazole lactate	1.1513	0.4806	0.1087	0.4527	1.2332	1.044	1.4072	1.7315	1.6767	1.9821	0.1087	0.3474	1.4802	1.3047	1.3897
N-acetylcarnosine	0.3358	0.3358	0.3358	0.3358	1	1.4939	0.8068	1.1794	1.4186	0.3358	0.3358	0.3358	1.1726	1.2564	1.253
N-acetylhistidine	0.9911	0.8742	0.6751	1.0013	0.929	1.2356	1.1476	0.6584	0.586	2.0127	0.6571	1.3683	0.7368	0.9987	0.9337
2-hydroxy-3-methylvalerate	1.2219	1.8464	1.0097	0.6498	0.4883	0.4957	0.4714	0.522	0.6299	1.262	0.8178	0.7177	0.3833	0.4579	0.5116
2-methylbutyrylglycine	1.1112	1.0991	0.262	0.6811	0.8058	1.6642	0.857	1.1173	0.9912	0.8866	0.8679	0.7223	0.8138	1.3177	0.8066
3-hydroxy-2-ethylpropionate	1.5013	3.1817	0.9011	1.8402	0.469	0.4841	0.4605	0.5199	0.5565	1.4796	1.6252	0.5853	0.5012	0.6582	0.6309
3-methyl-2-oxovalerate	1.29	1.5652	0.7264	0.4137	1.0001	0.9952	0.6931	0.6986	1.002	0.9984	2.1452	0.7941	0.8338	1.3216	1.0764
4-methyl-2-oxopentanoate	1.6454	1.3981	0.6746	0.3356	1.0081	0.9912	0.8065	0.7172	1.0558	0.909	2.4363	0.854	0.806	1.6551	1.4628
alpha-hydroxyisocaproate	1.0032	1.024	0.7366	0.398	0.8255	0.8048	0.9021	0.8698	0.9785	1.0363	0.8169	0.8229	0.6674	0.8994	0.9968
alpha-hydroxyisovalerate	1.0219	1.3519	0.7704	0.7494	0.6999	0.6985	0.6758	0.8359	0.9629	1.3666	0.8633	0.7314	0.7915	0.6839	0.7418
beta-hydroxyisovalerate	1.1449	1.3828	1.2508	1.0923	0.6466	0.7579	0.6514	0.7032	0.7342	1.1007	1.7609	1.2112	0.602	0.9882	0.9728
isobutyrylglycine	4.9405	5.6699	0.1076	1.554	0.1899	0.1787	0.2541	9.5583	8.3556	0.6666	0.8507	1.3334	0.6736	1.3889	0.9074
isovalerate (i5:0)	2.1094	2.3798	0.2823	0.7332	0.1567	0.2134	0.1567	2.1784	2.8929	0.5665	1.0966	0.8062	0.5219	1.0712	0.7208
isovalerylglycine	1.8738	2.2151	0.4229	0.8925	0.6895	1.3112	0.8874	2.7296	2.8118	1.2007	1.7965	1.2985	0.5649	0.8833	0.8083
N-acetylisoleucine	1.5509	1.273	1.3977	0.5599	0.8033	0.9755	0.7033	0.9831	1.1721	2.2924	2.6242	2.4824	0.8012	1.3174	1.1604
N-acetylleucine	1.2309	0.6723	1.1316	0.4161	0.7347	1.0251	0.8726	0.9749	1.0475	3.4055	3.7547	4.1311	0.9641	2.4416	2.0159
N-acetylvaline	1.9758	1.5095	1.6022	0.7979	0.9257	0.9249	0.8842	1.4302	1.2315	2.1424	2.4455	2.5085	0.9856	1.7799	1.4736
2-aminoadipate	0.9837	0.5692	0.6424	0.8351	0.5835	0.912	1.12	1.8467	1.9819	1.1212	1.1021	1.2273	0.8928	1.3032	1.5474
6-oxopiperidine-2-carboxylate	0.669	0.4783	1.3871	0.4373	0.966	1.0996	1.6357	2.3871	1.7728	1.6904	1.0546	1.6081	0.7425	2.14	2.2501
N2,N6-diacetyllysine	1.5792	1.0306	2.5786	0.7987	0.6822	0.8309	0.8662	1.578	1.6902	1.7038	1.2674	1.4147	0.6148	2.0958	2.2778
N-acetylmethionine	0.9408	0.3719	1.5614	0.2439	0.9379	1.0666	1.1207	1.4427	1.8536	1.2378	1.5351	1.5432	1.8104	2.6556	2.8936
N-acetylmethionine sulfoxide	2.8426	1.3103	4.3352	0.704	0.5924	0.7354	0.9704	3.0114	2.2463	1.8336	1.1555	1.7663	0.8522	2.7114	5.2493
N-acetyltaurine	1.9386	0.6605	0.9329	0.7596	1.0111	1.3939	1.055	1.0184	0.9031	0.807	0.8773	0.9551	1.0351	1.5314	1.1902
N-formylmethionine	1.9184	1.2852	1.8099	0.7945	0.9745	1.1468	1.1168	6.3464	4.6446	0.8906	0.9034	0.9114	1.6756	1.838	1.9047
S-adenosylhomocysteine (SAH)	0.2022	0.2022	0.2022	0.2022	0.2507	0.2022	0.4086	1.0438	1.3127	0.2022	0.3763	0.471	1.3909	2.172	2.1019
S-methylcysteine	0.5359	1.9949	1.2475	0.9256	0.7041	0.6007	0.3452	0.5624	0.5071	1.0922	0.5547	1.6965	0.4866	0.5782	0.4685
4-hydroxyphenylacetate	0.8355	0.3887	0.3887	0.3887	0.4197	1.4261	0.3887	0.9602	0.5154	1.5408	1.2181	1.3045	0.9729	1.1375	1.5947
N-acetylphenylalanine	1.4164	0.966	1.1738	0.647	0.531	0.9325	0.7561	0.84	0.8628	1.1751	1.2727	1.0006	0.5558	0.9023	0.8817
phenylacetate	0.97	2.2235	1.5956	1.0498	0.204	0.2747	0.1924	0.1949	0.1829	0.6411	0.7232	0.9624	0.1287	0.382	0.5153
phenyllactate (PLA)	1.1683	1.6557	1.0847	0.2935	0.4484	0.6518	0.6158	0.7659	0.7183	1.1362	0.9444	0.9463	0.5082	0.6824	0.8562
phenylpyruvate	1.5049	1.4063	1.7971	0.5804	0.982	0.7134	0.9743	1.1077	1.2367	2.2191	1.7545	1.1564	0.6426	1.3743	1.5473
3-indoxyl sulfate	0.8093	1.5214	1.1809	0.4924	0.7404	1.0043	0.5416	0.8977	0.7435	0.9405	0.8232	0.9392	0.9657	0.9699	1.3848
5-hydroxyindoleacetate	1.785	1.507	1.2381	0.4868	0.1459	0.2822	0.1818	2.5912	2.8297	0.9855	0.6521	1.5407	1.0414	0.8002	0.861
C-glycosyltryptophan	1.5922	0.4586	0.9534	1.1353	1.0454	1.3239	1.4612	0.9539	0.9815	1.101	0.7402	0.6161	1.0165	0.999	0.9232
indole-3-carboxylic acid	1.2572	1.1826	1.1526	0.7028	0.5713	0.8078	0.7411	1.217	1.6863	1.0118	1.0295	0.9934	0.7483	0.7573	0.6857
indoleacetate	1.0268	2.3045	2.5246	0.548	0.9769	0.8148	0.7903	1.0904	1.0231	1.9925	1.3148	1.7488	0.4152	1.3477	1.2622
indoleacetylglycine	1.3024	0.8526	1.1865	0.6285	1.4709	2.3023	1.3753	2.287	2.3228	1.3115	0.7648	1.2228	0.9427	1.265	2.04
kynurenate	1.3953	0.7319	1.0741	0.8099	1.1271	1.4806	1.4748	1.1078	2.1249	1.9693	2.3261	1.4832	0.6969	1.9973	1.8755
N-acetylkynurenine (2)	0.822	0.5158	0.8354	0.8274	0.5968	0.8427	0.9267	0.4965	0.8287	2.7102	1.5727	1.8679	0.3702	0.9324	1.2024
N-acetyltryptophan	1.1889	1.0996	1.4571	0.7101	0.5246	0.871	0.6818	0.9573	1.2057	1.7585	1.7835	1.288	0.8394	1.1751	1.0702
xanthurenate	0.2067	0.315	0.796	0.2067	1.5657	1.7811	1.9109	1.1594	2.6905	1.2967	1.5936	1.3414	1.3627	3.8765	4.0146
3-(4-hydroxyphenyl)lactate	1.3775	0.7963	1.1655	0.173	0.8114	1.1497	0.9499	1.0895	0.9137	1.4197	1.013	0.987	0.7061	1.1241	1.1602
4-hydroxycinnamate sulfate	2.0491	0.6513	4.1276	0.4286	0.9219	1.2088	1.165	0.1618	0.1618	4.2674	1.0781	2.531	0.1618	0.219	0.7465
4-hydroxyphenylacetate sulfate	1.2641	1.8053	1.0582	0.47	0.745	1.5468	1.0671	0.6405	0.3914	0.9849	0.8344	0.6042	0.3213	0.7317	1.0332
4-hydroxyphenylpyruvate	1.3176	0.5563	4.3607	0.359	1.3335	1.4781	1.4143	1.3287	1.157	3.0896	1.5105	1.5934	0.7963	3.3243	3.5855
4-methoxyphenol sulfate	1.3721	0.9917	0.7251	0.1811	0.1811	0.4915	0.7134	0.6782	0.4376	1.2825	1.8929	1.4141	0.6657	0.9868	1.0083
homovanillate sulfate	2.1047	1.2308	0.3523	0.3523	0.7186	1.997	0.3523	0.3523	0.3523	1.3138	1	0.5219	0.3523	0.3523	0.3523
indoxyl glucuronide	0.6441	0.6739	0.7534	0.5323	3.2134	2.3669	1.821	2.3686	2.5822	0.6976	0.4358	0.5272	4.3032	5.4963	7.0142
N-acetyltyrosine	1.1201	0.4304	1.2834	0.2485	0.6823	1.9992	1.2468	1.4315	1.5663	0.9567	0.6506	0.4233	0.7383	1.1297	1.1497
N-formylphenylalanine	6.008	5.3099	0.4012	2.0101	0.2167	0.2372	0.2589	11.4396	9.7529	0.585	0.5881	0.9788	0.9799	1.0868	1.0201
p-cresol-glucuronide	1.026	1.2455	0.7045	1.0013	0.7776	1.456	1.2132	0.2688	0.2673	0.377	0.3559	0.584	1.2921	1.0651	2.1443
phenol glucuronide	0.7604	0.2262	0.3869	0.5912	1.4915	1.4218	1.1668	1.1087	1.9045	0.9861	0.3444	0.8634	0.5441	0.4377	0.74
phenol sulfate	0.7243	0.6028	0.7242	0.4046	0.811	1.0051	0.666	0.7955	0.9949	0.8646	0.5354	0.6829	0.4044	0.374	0.5308
thyroxine	0.9664	1.1084	1.1744	0.4706	1.0886	1.1094	0.9086	0.9843	1.6407	0.6111	0.6703	0.5115	0.9545	0.8271	0.9874
N-acetylcitrulline	1.1566	1.3414	0.8811	0.8161	0.7954	1.0042	1.0745	0.9932	0.9788	2.4948	1.1224	1.9784	0.9295	1.8954	2.4285
N-delta-acetylornithine	1.0251	1.369	1.2116	1.0466	0.3542	0.4516	0.5179	1.5118	1.2811	1.2696	1.0525	1.3775	0.3348	0.8004	0.7944
N2,N5-diacetylornithine	1.2232	1.2203	1.1966	1.2181	0.4842	0.6641	0.5837	0.9121	0.8302	1.8145	1.6364	1.533	0.617	0.7874	0.7589
1,5-anhydroglucitol (1,5-AG)	0.0292	0.0318	0.0518	0.0805	1.0074	1.0942	1.0823	1.3728	1.2861	0.0964	0.0104	0.012	1.2101	1.2884	1.2978
3-phosphoglycerate	9.3437	0.1074	0.4587	0.4743	14.6562	12.6533	29.3869	0.3304	0.9941	0.443	1.6677	0.9066	1.2491	1.9131	0.8563
phosphoenolpyruvate (PEP)	7.8089	0.2015	0.7489	0.7964	7.7489	8.2686	15.3974	0.403	1.1119	0.4229	1.7236	0.7481	0.6187	0.8881	0.4089
sedoheptulose-7-phosphate	6.1322	0.1433	0.2147	0.3559	0.6524	0.6824	1.2635	0.3266	0.9575	2.3069	4.3466	3.8382	3.5214	4.2568	3.3243
oxalate (ethanedioate)	1.1593	0.7485	1.0476	1.4786	0.705	0.6357	0.8399	0.6828	0.8566	1.2681	1.0822	1.593	0.8846	1.0491	0.9524
N1-Methyl-2-pyridone-5-carboxamide	2.5276	2.4912	0.4489	1.3136	0.7072	0.7952	0.6184	0.6289	0.6072	1.8045	0.8915	0.7049	0.7349	0.4001	0.5488
pantothenate	1.3724	1.0359	1.5232	1.2066	0.4484	0.5041	0.5364	0.8342	0.8107	1.4911	1.5294	1.6451	0.8737	0.8829	1.0518
flavin adenine dinucleotide (FAD)	2.1501	1.8266	3.8519	2.4637	0.867	0.8229	1.1818	0.6218	0.8855	1.91	1.4739	1.5322	0.8077	0.8484	0.8402
riboflavin (Vitamin B2)	1.3874	0.6953	2.5935	0.6834	0.7928	0.7627	1.0456	1.3124	0.9897	1.4472	1.3768	1.1442	0.9534	1.161	1.3278
biopterin	1.3187	0.33	6.6487	1	0.7619	1.3107	1.5304	1.2909	1.7201	1.8446	1.7591	0.9634	1.7587	1.6912	2.3045
pyridoxate	2.1636	2.5274	1.0745	2.0544	b n v b	0.5383	0.4262	1.0556	0.85	0.974	1.2061	1.3445	0.5419	0.5392	0.5756
2-methylcitrate/homocitrate	0.9945	1.0055	0.9795	1.6519	0.7209	0.512	0.7795	1.7029	1.5992	0.844	1.0239	0.9101	1.2369	1.2257	1.2015
aconitate [cis or trans]	1.343	0.7677	1.3516	0.7815	1.0016	1.2799	1.08	0.9541	0.9984	0.7874	0.872	0.7772	0.915	0.9845	0.7227
citrate	1.248	0.8427	1.1985	0.7007	0.8325	1.1187	0.8626	0.9451	1.0211	0.9941	0.8622	0.8465	0.9788	0.9599	0.8387
malate	1.6948	1.058	2.045	0.9614	0.9722	0.9359	0.9524	1.0882	1.1005	0.599	1.0351	0.6019	0.7104	0.9811	0.9593
dehydroisoandrosterone sulfate (DHEA-S)	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1
corticosterone	1.6192	1.3975	0.5236	1.5925	0.6667	0.6584	0.6532	0.2633	0.1246	1.0835	1.6522	1.2894	0.2098	0.3331	0.2992
12-HEPE	5.0395	0.7663	0.7058	0.5965	1.6846	1.0613	2.1514	0.5039	2.0004	1.0618	1.0144	3.2247	0.248	0.2158	0.2813
12-HETE	3.4948	0.633	0.655	0.4853	1.5363	1.1416	2.6941	0.569	2.6089	1.3229	0.9402	1.8334	0.5717	0.5949	0.535
12-HHTrE	2.7057	0.9926	2.0129	0.6412	0.3164	0.2823	0.501	1.3478	6.0833	6.0137	4.3003	1.5265	3.6862	5.5951	2.9511
15-HETE	14.3382	0.9452	1.1618	1.4105	0.365	0.365	0.365	0.8374	0.365	1.6159	1.4942	1.4971	0.6651	0.8158	0.5356
linoleoyl ethanolamide	1.3345	1.0236	1.6079	1.0065	0.5168	0.6568	0.7451	1.1429	1.3894	0.7222	0.7911	0.7916	0.7317	0.5134	0.6987
N-linoleoyltaurine	1.471	1.0021	1.0627	0.9034	0.633	0.6213	0.83	1.0431	0.9013	0.6838	1.1045	0.8463	0.8339	0.5771	0.5243
N-oleoyltaurine	1.5087	1.7003	0.8135	1.1548	0.4444	0.4024	0.3852	0.5161	0.4373	1.0748	0.9902	1.1146	0.4465	0.2162	0.2493
N-palmitoyltaurine	1.514	1.29	0.8437	1.2039	0.4899	0.7761	0.5065	1.1457	1	0.3909	0.95	0.8688	0.584	0.4098	0.4867
N-stearoyltaurine	1.5704	1.209	1.5682	1.1758	0.8229	0.7594	0.7187	1.4094	1.5823	1.104	1.0522	1.4197	0.8529	0.9266	1.1152
butyrylglycine	1.4432	1.0705	0.5491	0.7116	0.647	0.6863	0.5916	1.418	1.1231	1.446	2.0354	1.5449	0.9226	0.736	0.6832
propionylglycine	0.5012	0.2612	0.7828	0.5806	1.5668	1.6766	1.445	1.412	1.61	0.953	0.9451	1	1.2169	2.6764	2.5255
3,4-methylene heptanoylglycine	1.7434	0.6782	1.3496	1.1176	1.5761	2.1783	1.7812	1.0387	1.042	1.6254	1.1563	1.3504	2.0546	0.9669	0.905
3-hydroxybutyroylglycine	2.0723	0.9749	0.8241	0.4215	1.5026	0.8709	1	0.9542	0.7564	0.8753	1.0465	0.6912	0.6134	1.1611	1.1291
hexanoylglycine	0.5908	0.6133	0.1307	0.4668	2.7946	2.6475	1.5457	0.7991	1.3734	0.6451	0.8409	0.3251	4.1573	1.011	0.633
isocaproylglycine	0.373	0.4316	0.3675	0.3675	2.0454	2.3821	1.9675	0.6907	1.0588	0.4447	0.4729	0.3675	1.7852	0.8732	0.6996
N-octanoylglycine	0.2089	0.2089	0.2089	0.2089	1.2241	1	0.5002	0.2714	0.7199	0.2089	0.3176	0.2089	2.9501	0.2821	0.2089
trans-2-hexenoylglycine	0.3574	0.3574	0.3574	0.3574	1.276	1.5737	0.7609	0.3574	0.3574	0.3574	0.3574	0.3574	1.7158	0.4965	0.6046
2-aminooctanoate	0.3859	0.5393	0.9994	0.7588	1.0061	0.7841	0.86	1.0588	1.3215	1.001	0.751	0.9003	1.3279	0.8559	1.0477
N-acetyl-2-aminooctanoate	0.6006	0.4431	0.904	0.6904	0.9131	1.1786	1.1434	0.7042	1.0246	1.8172	1.1064	0.9947	0.9549	1.0053	1.2751
13-methylmyristate (i15:0)	0.8094	0.7507	0.6273	0.6033	1.0563	0.9623	1.1289	0.5766	0.6317	0.462	0.6595	0.5156	0.9373	0.6255	0.43
15-methylpalmitate (i17:0)	1.1577	1.0661	0.6631	0.5691	0.9198	0.9039	1.014	0.9476	0.9413	0.7052	0.8142	0.7072	0.8879	0.5899	0.623
17-methylstearate (i19:0)	0.7429	1.0025	0.6912	0.5226	0.8466	0.9879	0.9262	1.4641	1.1692	0.7226	0.8781	0.7855	1.1469	0.8233	0.9934
3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-Cmpfp)	1.2337	1.1558	1.2099	1.1875	0.1837	0.6602	0.4809	0.1837	0.5173	1.2453	1.1764	1.4394	0.8093	0.1837	0.825
azelate (C9-DC)	1.1759	1.3393	1.0345	1.217	0.4589	0.5752	0.6152	0.7842	0.5891	1.0068	1.5138	1.0844	0.6467	0.4278	0.5177
dodecadienoate (12:2)	1.0854	0.9958	0.7741	1.0894	1.2586	0.5803	0.6925	0.5604	0.5975	0.6871	1.0203	1.0042	1.3945	0.3126	0.2186
dodecanedioate (C12-DC)	1.0431	1.2159	0.9173	0.633	1.0553	0.7306	0.7059	0.9569	0.6225	0.9184	1.0726	0.5608	0.6839	0.7082	0.3315
dodecenedioate (C12:1-DC)	0.9563	1.7939	1.8189	0.984	0.506	0.4721	0.7378	0.8856	0.8403	1.4372	1.9674	1.4473	0.5423	0.8086	0.6244
eicosanodioate (C20-DC)	1.4397	1.358	0.5061	0.6721	0.7892	0.3669	0.6579	0.8037	1.1888	1.0551	1.1158	0.9252	0.6339	0.525	0.6155
hexadecanedioate (C16-DC)	1.6227	2.1604	0.8154	0.6313	0.8104	0.5156	0.7429	0.6383	0.6193	0.9986	0.9715	0.8249	0.5365	0.4242	0.3641
hexadecenedioate (C16:1-DC)	1.4281	1.9554	0.5699	0.3124	0.656	0.4753	0.7229	0.3759	0.5458	1	0.5346	1.0147	0.3124	0.7358	0.3175
octadecadienedioate (C18:2-DC)	1.3624	1.9038	1.1022	0.3464	0.6894	0.4263	0.6265	0.8879	0.6125	1.109	0.8326	0.8965	0.6036	0.4031	0.4025
octadecanedioate (C18-DC)	1.4239	1.6904	0.6396	0.7003	0.7933	0.6777	0.8756	0.8146	0.6465	0.9399	1.3393	0.527	0.6651	0.7323	0.639
octadecenedioate (C18:1-DC)	1.2719	1.4632	0.5694	0.222	0.7569	0.6345	0.6761	0.5941	0.5066	0.4756	0.7133	0.6923	0.219	0.3609	0.291
sebacate (C10-DC)	1.4198	1.8096	1.0144	0.8085	0.8776	0.636	0.7858	0.7985	0.6399	0.998	1.4655	0.9372	0.451	0.5988	0.3897
suberate (C8-DC)	1.1632	1.1976	0.9703	0.7462	0.5699	0.8917	0.3366	1.0014	0.7788	1.4278	1.3015	0.8547	0.5864	0.6008	0.3366
tetradecanedioate (C14-DC)	1.4736	1.7878	0.6607	0.5563	0.8977	0.5713	0.7745	0.6059	0.6037	0.9787	0.8258	0.7521	0.5759	0.4581	0.4333
undecanedioate (C11-DC)	1.1818	0.9187	1.0656	0.9917	0.4766	0.5306	0.4943	1.0709	1.0066	0.9523	1.2735	0.9365	0.9223	1.1147	0.8521
12,13-DiHOME	2.1427	0.7326	1.3279	0.7405	0.9811	0.7778	0.8744	1.3243	1.0615	1.3725	1.332	1.5642	1.6216	0.9225	1.058
9,10-DiHOME	1.9456	0.7006	1.5869	0.7099	0.5415	0.6485	0.6873	1.1248	0.9965	1.0296	1.1264	1.4859	1.059	0.9333	1.0169
1-dihomo-linoleoylglycerol (20:2)	0.4604	0.778	1.4447	0.1802	0.6076	0.6396	0.4724	0.784	0.6149	1.1972	1.9616	1.8537	1.1599	1.998	1.1334
13-HODE + 9-HODE	10.6136	1.0398	0.7638	0.5529	0.89	0.8559	1.5372	0.9602	1.4529	1.6911	2.0982	2.4119	0.7921	0.6317	0.7607
14-HDoHE/17-HDoHE	9.1386	0.6363	0.6298	0.7115	2.0668	1.8155	3.1904	1.16	2.5258	0.9484	0.7331	1.418	0.5969	0.2932	0.3992
16-hydroxypalmitate	1.1883	0.9822	0.4204	0.4899	0.8906	0.5025	0.6876	0.6354	0.7072	0.8351	1.0178	0.8115	0.8208	0.5967	0.346
2-hydroxydecanoate	0.798	1.3218	1.5177	0.9394	0.61	0.6016	1.032	1.0074	0.9926	1.5146	1.607	1.3427	0.9223	0.5344	0.7648
2-hydroxyoctanoate	1.1183	1.0659	1.1242	0.6125	2.7856	1.6448	0.627	1.0195	1.1276	1.2567	1.1149	0.8044	0.8116	0.6475	1.1456
2-hydroxypalmitate	1.0334	0.914	0.7998	0.6696	0.6493	0.6658	0.7021	1.0629	1.1452	0.7386	0.885	0.7446	0.8502	0.5679	0.6521
2-hydroxystearate	0.8827	0.9993	0.7384	0.6927	0.5948	0.6008	0.6291	1.0074	1.0906	1.0007	0.8841	0.9236	0.7524	0.4766	0.6875
3-hydroxydecanoate	0.8431	1.2833	0.9525	1.1132	1.6944	0.6268	0.8411	0.3898	0.4106	0.6967	0.7419	1.6686	1.0446	0.4728	0.3825
3-hydroxyhexanoate	1.0203	1.1117	0.9479	0.9158	1.6064	0.7021	0.7903	0.4267	0.5436	0.7894	0.7339	1.2128	0.9797	0.5324	0.482
3-hydroxylaurate	0.9567	1.2773	0.7005	1.1415	1.4398	0.499	0.5974	0.3248	0.4022	0.5904	0.6505	1.424	0.8448	0.3897	0.2904
3-hydroxymyristate	1.009	1.1661	0.9828	0.991	1.5619	0.6265	0.7229	0.5151	0.6	0.6631	0.7957	1.3402	0.8603	0.4775	0.4653
3-hydroxyoctanoate	0.9055	1.2476	0.8915	1.2129	1.8925	0.667	0.8254	0.3799	0.4235	0.7443	0.7816	1.392	0.949	0.4489	0.3086
3-hydroxypalmitate	0.9698	1.0186	1.0513	0.7874	0.9584	0.602	0.8936	0.7191	0.7464	0.9184	0.7073	1	0.7667	0.6221	0.5413
3-hydroxysebacate	1.0776	1.833	0.5525	0.5287	0.4646	0.3548	0.2787	0.3362	0.2787	0.8604	0.9856	0.5154	0.2787	0.4682	0.2787
3-hydroxystearate	0.6262	0.9799	0.9623	0.9948	0.9422	0.8467	0.9204	1.1877	0.9851	1.0052	0.7492	0.9716	1.0893	0.7979	0.7006
5-hydroxyhexanoate	0.7032	0.5391	0.7354	0.8618	0.7166	0.5211	0.6601	1.002	1.0449	1.0412	1.6296	0.8221	1.3975	1.2767	1.0112
glycerol	1.1922	1.2845	0.8999	1.17	0.3372	0.2246	0.3656	1.2659	1.2613	1.1431	0.9537	0.8792	1.0463	0.5707	0.6938
10-heptadecenoate (17:1n7)	1.7344	1.3593	0.4816	0.5183	0.9409	0.6609	0.9434	0.7485	0.9088	0.8955	1.0927	1.0377	0.8193	0.477	0.4363
10-nonadecenoate (19:1n9)	1.3676	1.2052	0.631	0.508	0.8091	0.6852	0.81	0.7498	0.8326	0.8005	0.9192	1.0645	0.7998	0.486	0.4771
arachidate (20:0)	1.5959	0.8069	0.9573	0.7738	1.0791	0.8353	0.9611	1.5276	2.0908	1.148	1.0289	1.015	1.1165	0.9921	1.2995
eicosenoate (20:1)	1.9736	1.6308	0.5686	0.5186	1.1571	0.9191	1.0063	0.9396	1.1615	1.3882	0.9937	0.9864	1.0244	0.591	0.656
erucate (22:1n9)	2.2562	0.6362	1.1023	0.7351	1.6157	0.9812	1.5028	1.6772	2.0429	1.4692	0.7716	1.0188	1.0535	0.6314	1.2096
heptadecatrienoate (17:3)	2.3918	0.8011	0.6134	0.4717	1.0014	0.9962	1.1125	1.1632	1.3309	1.0474	1.6759	0.888	0.8179	0.7745	0.5845
margarate (17:0)	1.5862	1.3045	0.8675	0.7226	0.9184	0.8893	0.972	1.3298	1.3295	0.6986	1.2991	0.857	0.9076	0.7187	0.7758
myristate (14:0)	1.2383	1.0862	0.6886	0.7679	0.9705	0.7504	0.8504	0.7757	0.8893	0.7207	0.7877	0.6141	0.8721	0.5624	0.4058
myristoleate (14:1n5)	1.677	1.7014	0.6495	1.1448	0.8744	0.4734	0.6464	0.2678	0.3078	0.9494	0.9968	0.8199	0.9039	0.1582	0.0981
nonadecanoate (19:0)	1.0043	0.9224	0.7526	0.5287	1.0604	1.144	1.192	2.1846	1.9218	0.5652	1.0229	0.7659	1.3377	1.1801	1.4311
oleate/vaccenate (18:1)	1.9886	1.4812	0.5477	0.7954	0.7099	0.6015	0.7275	0.641	0.7448	1.2456	1.3341	1.1545	0.6834	0.4616	0.4247
palmitate (16:0)	1.3727	1.1754	0.7725	0.8244	0.8912	0.8101	0.8983	0.9595	1.0905	0.9327	1.0098	0.9626	0.815	0.6707	0.6885
palmitoleate (16:1n7)	1.7476	1.2116	0.3046	0.5722	0.777	0.4595	0.6998	0.3679	0.5268	1.1546	0.8909	0.9098	0.6792	0.2587	0.182
pentadecanoate (15:0)	1.1184	0.9142	0.9056	0.7683	1.0278	0.9883	1.0011	0.9989	1.0381	0.7902	0.9613	0.8778	0.9339	0.8472	0.8467
stearate (18:0)	1.4294	1.38	0.993	1.0978	0.8874	0.8323	0.8135	1.0127	1.0676	0.9374	1.1925	0.9434	0.8239	0.7416	0.7838
1-arachidonoyl-GPI (20:4)	1.1878	1.7974	0.8058	0.6833	0.5026	0.4429	0.4427	1.0892	1.1369	0.6622	0.6962	0.61	0.3915	0.2602	0.3381
1-linoleoyl-GPG (18:2)	1.1693	1.3994	5.8987	1.037	0.8322	0.5563	0.8352	1.2595	1.2928	0.5872	1.3231	0.8168	0.7264	0.6458	0.7288
1-linoleoyl-GPI (18:2)	1.0997	1.0134	1.2017	0.7804	0.9798	0.8419	0.9777	3.3001	3.31	0.8308	0.9608	1.2657	0.9866	0.7165	0.8985
1-linoleoyl-GPS (18:2)	4.323	1.0281	0.3067	1.6962	1.3126	1.8049	4.3667	0.4709	1.0029	0.6408	2.3755	1.4484	0.6296	0.9695	0.7793
1-oleoyl-GPG (18:1)	0.9758	1.3508	5.5299	1.547	0.2838	0.6244	0.4951	0.8762	0.3521	1.219	0.1657	1.4546	0.9253	0.6691	0.6171
1-oleoyl-GPI (18:1)	0.9303	1.1956	0.8788	0.7436	0.5991	0.5181	0.5711	1.7504	1.9223	1.7452	0.8855	2.0139	0.649	0.4349	0.6849
1-palmitoyl-GPG (16:0)	1.0547	1.0016	1.7238	1.0454	0.8552	0.7623	0.855	1.1859	1.3061	1.1595	1.4002	1.4145	0.8476	0.9943	1.1095
1-palmitoyl-GPI (16:0)	0.7011	0.9177	0.8812	1.1216	0.566	0.548	0.5741	1.7565	2.4608	1.7805	0.8557	2.1424	0.8447	0.6133	1.0323
1-stearoyl-GPG (18:0)	1.5331	2.6407	2.9599	2.3085	0.4497	0.4497	0.4497	1.3935	1.2303	0.988	1.6422	0.9617	0.5456	0.6491	0.4497
1-stearoyl-GPI (18:0)	0.9097	1.5854	0.85	1.1734	0.4447	0.4151	0.4301	1.1254	1.2352	1.3837	1.0409	0.9943	0.7891	0.5003	0.6973
2-palmitoleoyl-GPC (16:1)	1.2858	2.9231	1.1389	0.9515	0.4272	0.5741	0.7206	0.9166	1.2997	2.0071	0.8042	1.7443	0.5233	0.3537	0.5698
2-palmitoyl-GPC (16:0)	1.1258	1.7737	1.2561	0.9719	0.5926	0.619	0.6616	1.5883	1.6889	1.2721	1.1469	1.3161	1.0225	0.7901	0.9775
2-stearoyl-GPE (18:0)	1.0561	1.5497	1.1172	2.2646	0.5197	0.6831	0.6911	0.7256	0.7987	1.4208	1.7007	1.966	1.1916	1.0696	1.2337
5-dodecenoate (12:1n7)	0.9856	0.8161	0.9271	0.8045	1.3888	0.7139	0.8888	0.4082	0.5195	1.0144	0.6995	0.7513	1.2725	0.3843	0.2562
caprate (10:0)	1.1378	0.9441	1.2757	1.0235	0.9063	0.7792	0.7693	0.8872	0.948	0.938	1.1121	0.9382	0.9765	1.312	0.7724
caproate (6:0)	1.5067	0.5975	1.4932	0.7907	0.6466	0.4781	0.6628	0.5499	1.0053	1.2027	1.4839	1.6239	1.2761	1.5406	1.1646
caprylate (8:0)	1.1448	0.7132	1.7298	0.9009	0.4548	0.4275	0.5765	0.575	1.1557	1.0605	1.69	1.4407	1.4378	1.4291	1.1976
heptanoate (7:0)	0.5599	0.8179	0.9553	0.6501	0.397	0.5352	0.7313	0.7447	1.1973	1.4317	1.4532	1.6992	1.3616	1.5585	1.6032
laurate (12:0)	0.8276	2.6879	1.8671	2.4205	0.7035	0.6278	0.649	2.8747	2.3746	0.7643	0.9895	1.0561	0.8512	2.0193	0.6949
1-arachidonylglycerol (20:4)	0.5626	1.0089	0.887	0.9235	0.4381	0.3728	0.3464	0.9911	0.8024	2.5181	1.8852	1.9894	0.9802	1.1518	0.9341
1-dihomo-linolenylglycerol (20:3)	1.4995	0.7039	1.1656	0.5862	0.6621	0.3654	0.5041	0.9258	0.8995	3.2662	2.3526	2.8273	0.4994	1.003	1.5811
1-linolenoylglycerol (18:3)	0.8422	0.4426	1.5196	0.3408	0.6375	1.0358	0.4188	1.0828	0.5691	3.4746	6.0237	4.0071	1.2757	3.5674	3.4927
1-linoleoylglycerol (18:2)	0.7985	0.6019	1.4414	0.2625	0.762	0.7284	0.4268	0.6291	0.4408	2.3146	3.937	2.8823	1.0952	2.3527	2.0875
1-oleoylglycerol (18:1)	1.2065	1.2924	0.889	0.3599	0.5292	0.4452	0.312	0.3389	0.2389	3.69	3.0033	3.5342	0.4398	0.942	1.047
1-palmitoleoylglycerol (16:1)	0.7737	0.8581	0.4692	0.256	0.5951	0.4927	0.256	0.3566	0.6031	6.0337	1.7093	6.7364	0.5147	1.3119	1.2304
2-linoleoylglycerol (18:2)	1.2299	0.5221	2.084	0.1846	0.7868	0.616	0.432	0.5574	0.3528	2.1172	3.7193	2.6245	0.9976	2.3012	2.0696
2-oleoylglycerol (18:1)	2.6648	0.778	1.2034	0.3575	0.5471	0.2683	0.5084	0.2619	0.3015	3.7252	2.7379	2.9827	0.2281	1.0368	1.1378
adrenate (22:4n6)	1.8459	1.6535	1.0488	0.8623	0.6289	0.6137	0.7182	1.0208	1.193	2.1249	1.6051	1.7663	0.54	0.7418	0.8718
arachidonate (20:4n6)	1.9406	1.5685	0.5901	0.9294	0.585	0.5532	0.5761	1.337	1.459	1.4854	1.4623	1.0706	0.7485	0.7257	0.8369
dihomo-linoleate (20:2n6)	1.828	1.4914	1.0586	0.541	0.8308	0.5506	0.8732	1.0203	1.0566	0.9797	1.2688	1.0666	0.5748	0.4185	0.4499
dihomo-linolenate (20:3n3 or n6)	2.5269	1.4728	0.6257	0.6339	0.7889	0.6198	0.8624	1.1366	1.3226	1.252	1.7582	1.2372	0.6264	0.5706	0.6013
docosadienoate (22:2n6)	1.0676	0.8878	3.4317	0.9423	1.221	0.6859	1.4261	1.9549	1.6089	0.8362	0.7227	1.0795	0.9608	0.8379	0.9191
docosahexaenoate (DHA; 22:6n3)	1.7626	1.6134	0.5772	0.9745	0.7926	0.7653	0.846	1.6955	1.6886	1.0057	1.0451	0.7026	0.589	0.3742	0.4675
docosapentaenoate (n3 DPA; 22:5n3)	2.5356	1.3468	0.861	0.8148	0.7453	0.6079	0.7761	0.9447	1.4149	1.5279	2.2278	2.1264	0.4708	0.4685	0.5033
docosapentaenoate (n6 DPA; 22:5n6)	1.0638	1.0884	0.5537	0.5534	0.7279	0.4987	0.7212	1.6547	1.6082	1.4852	0.8407	1.1069	0.6267	0.9975	1.2127
docosatrienoate (22:3n3)	1.5586	1.2645	2.6405	0.6691	1.0797	0.5939	1.3401	1.8892	1.7992	0.858	1.0578	0.937	0.8097	0.9901	1
docosatrienoate (22:3n6)	3.0031	2.98	1.5289	0.0962	0.4704	0.0284	0.2511	0.7821	0.639	7.2653	1.2983	4.3631	0.0284	0.2696	0.4169
eicosapentaenoate (EPA; 20:5n3)	2.2633	1.6899	0.5755	0.964	0.5064	0.4645	0.4151	1.438	1.9747	1.4417	1.9413	1.5148	0.4708	0.5373	0.6471
heneicosapentaenoate (21:5n3)	1.9518	1.8734	0.3955	0.2117	0.5546	0.6948	0.5819	2.124	2.0115	1.2638	1.6858	0.9257	0.3102	0.6941	0.7704
hexadecadienoate (16:2n6)	2.0224	0.837	1.2415	1.0522	1.1906	0.7175	1.0775	0.7543	0.7782	0.7851	1.6458	0.7316	0.9326	0.3825	0.2523
hexadecatrienoate (16:3n3)	2.1275	0.741	1.4944	0.6093	1.1202	0.8163	1.0218	0.6078	0.6984	0.7987	1.6985	0.9041	0.7765	0.4517	0.3087
linoleate (18:2n6)	1.6907	0.9405	0.7207	0.7462	0.9434	0.8892	1.051	1.0068	1.0028	0.9143	1.3427	0.9972	0.8969	0.6672	0.6253
linolenate [alpha or gamma; (18:3n3 or 6)]	1.8677	0.7338	0.5959	0.4439	0.938	0.8663	1.0551	0.9371	0.9487	1.0506	1.5405	1.1024	0.9281	0.6727	0.6095
mead acid (20:3n9)	2.0157	2.3633	0.5268	0.5572	0.4291	0.3068	0.4141	0.8036	1.1256	3.2122	1.1196	2.3864	0.3622	0.524	0.5791
nisinate (24:6n3)	1.3501	1.3105	1.0836	0.5072	0.7732	0.4632	0.7434	1.9921	2.0821	1.0236	0.9956	1.0504	0.5319	0.5981	0.641
stearidonate (18:4n3)	1.3599	0.594	0.9868	0.8145	1.2796	0.8769	1.0071	1.8604	2.0552	0.6288	1.462	1.099	1.1555	1.2251	0.9327
alpha-muricholate	0.5392	2.9595	1	0.1917	0.1917	0.1917	0.1917	0.1917	0.1917	0.1917	0.1917	0.1917	0.1917	0.1917	0.1917
beta-muricholate	0.4117	1.2894	6.706	0.074	0.6774	0.4726	0.5523	0.1581	0.9398	0.3794	0.0511	0.9466	0.1025	0.6476	0.2608
cholate	2.1468	26.1225	19.0821	0.5913	0.1517	0.1742	0.109	0.0792	0.3137	0.0659	0.0283	0.0632	0.0259	0.2204	0.0541
glycocholate	0.8286	5.1626	3.3515	0.161	0.161	0.6394	0.161	0.161	0.161	0.8169	0.161	1.1865	0.161	0.161	0.161
tauro-beta-muricholate	1.9954	2.372	4.0766	0.5296	0.7543	1.5805	0.6352	0.6439	0.4308	9.5861	1.025	3.8094	0.241	1.3977	0.6482
taurochenodeoxycholate	2.4064	2.6581	1.7082	0.3332	0.7072	1.1081	0.7275	0.4792	0.461	14.3645	0.9108	10.0904	0.8834	2.2113	1.3128
taurocholate	4.6922	9.6373	4.1456	0.9976	0.3404	0.9788	0.3334	0.1397	0.1187	4.512	1.1482	1.9444	0.1081	0.4837	0.3073
12-dehydrocholate	0.0528	0.4459	0.3959	0.0528	0.0528	0.0528	0.0528	0.0528	0.0528	0.0528	0.0528	0.0528	0.0528	0.0528	0.0528
3-dehydrocholate	0.1264	2.4227	1.7648	0.0965	0.0965	0.0965	0.0965	0.0965	0.0965	0.0965	0.0965	0.0965	0.0965	0.0965	0.0965
7-ketodeoxycholate	0.158	1.261	2.3859	0.0926	0.637	0.3695	0.7125	0.096	1	0.1783	0.0926	0.1713	0.0926	0.5323	0.3458
deoxycholate	0.6068	1.2123	1.4176	0.2656	0.186	0.2602	0.281	0.168	0.1497	0.4559	0.8967	1.3094	0.338	0.2322	0.1989
ursocholate	0.1238	2.5715	2.093	0.1238	0.1238	0.2106	0.1238	0.1238	0.1238	0.1238	0.1238	0.4362	0.1238	0.1238	0.1238
ursodeoxycholate	0.2741	1.374	0.7602	0.1138	0.742	0.4456	0.9213	0.1138	0.496	0.1138	0.1138	0.1138	0.1138	0.7431	0.6658
taurodeoxycholate	1.6473	3.484	1.4683	0.3496	0.1437	0.6038	0.3382	0.1292	0.1118	0.9606	1.0868	1.9794	0.5688	0.3731	0.2761
taurohyodeoxycholic acid	0.9877	4.9186	5.3605	0.6945	0.2112	1.1176	0.6859	0.9543	0.223	1.52	0.7557	4.2389	0.5614	2.62	1.5608
tauroursodeoxycholate	1.4579	1.2714	0.5112	0.4127	1.0019	1.2409	1.5159	0.7413	0.6177	3.1648	0.6053	2.366	0.4852	1.9827	1.4207
7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca)	0.4887	0.7828	0.6395	0.4961	0.7211	0.4342	0.6951	1.2096	1.1995	2.0927	0.9384	1.981	1.8034	1.224	1.5241
hypoxanthine	1.4216	0.0117	1.2079	0.0117	0.0117	0.0117	0.0117	1.8667	1.9368	0.0117	0.7346	1.0433	1.9384	2.2004	1.7613
inosine	14.802	0.5531	2.1967	0.503	0.0079	0.0079	0.0083	2.4702	2.6467	0.175	5.1932	9.7834	19.2442	21.6559	17.2927
urate	2.0441	1.7905	1.5512	1.3373	0.3671	0.3125	0.4647	0.8833	0.8376	1.71	1.3373	1.6204	0.7586	0.6846	0.7507
xanthine	3.0839	0.0006	3.1073	0.0019	0.0048	0.0042	0.0679	4.0626	4.2111	0.0024	2.8113	3.3847	3.0575	3.0729	3.0585
xanthosine	4.2855	2.5931	1.616	1.4522	0.0404	0.0128	0.0344	3.5359	3.4453	0.422	0.4448	0.6754	0.4927	0.3331	0.2849
adenosine	0.8111	0.9158	0.9773	1.0284	0.5805	0.5431	1.2992	1.1788	1.9401	1.1237	1	1.2207	1.414	17.915	6.189
N6-carbamoylthreonyladenosine	1.0936	1.3489	3.7233	1.5605	1.1289	1.1245	0.863	1.0434	1.3026	1.5085	0.8776	1.0035	0.9265	0.7358	0.8701
N6-succinyladenosine	1.8205	0.3346	1.1352	0.5997	1.0342	1.2666	1.577	0.4337	0.8926	1.4358	2.7529	0.9589	1.7755	2.4693	3.1293
thymidine	0.4407	0.4982	4.8333	1.3014	1.6463	1.5572	1.6912	1.6785	1.6158	0.6787	0.5457	0.9138	1.0899	0.9458	1.1029
thymine	1.8053	1.1699	8.2042	2.2351	1.0338	1.0677	0.899	1.4481	1.5834	1.3388	0.6402	0.895	0.8478	0.7637	0.996
2'-deoxyuridine	0.371	0.5191	2.593	1.4821	1.248	1.3104	1.448	1.4945	1.468	1.0603	0.5736	1.4359	1.2342	1.0307	1.1863
2'-O-methyluridine	0.4525	1.2676	9.2735	1.2712	0.9398	0.934	1.1563	1.8533	2.096	0.4254	0.4484	0.8329	0.7227	0.9785	1.0276
5,6-dihydrouracil	0.2241	0.2241	0.4451	0.2241	1.0104	1.8374	1.3108	0.2241	0.9827	0.2241	0.2241	0.8282	0.9929	1.0738	1.086
5,6-dihydrouridine	0.9075	1.0272	2.5504	1.3732	0.8371	1.1036	0.8818	1.3315	1.4705	1.2419	0.5728	0.5706	1.1223	0.7962	0.9295
5-methyluridine (ribothymidine)	1.6646	1.1192	17.3766	1.5834	1.2406	1.1854	1.2611	1.8564	2.0917	0.9571	0.7074	1.0661	0.8953	0.5662	0.5482
N-acetyl-beta-alanine	0.7833	0.9123	1.8388	1.3056	0.8638	0.963	0.9274	0.8056	0.6384	1.2249	0.9782	0.8342	1.6302	0.5868	0.5868
pseudouridine	0.867	1.1467	2.5208	1.2996	0.9806	1.0437	0.8987	1.0067	1.0699	1.5529	0.9426	0.9962	1.1352	0.9097	1.0199
uridine	1.5906	0.9454	4.7402	0.7725	0.9599	0.9591	1.0412	0.9454	1.2573	0.9893	0.9439	1.4115	1.1229	1.1943	1.2132
glucuronide of C10H18O2 (12)	2.7405	0.9137	1.3764	0.8632	0.9237	1.1676	1.1165	0.5897	0.7989	1.769	1.8997	1.7181	1.0082	0.617	0.549
glucuronide of C14H22O4 (1)	1.8274	1.2245	0.6239	0.6259	0.1856	0.2129	0.1856	0.2352	0.1856	1.7266	1.4372	2.7918	0.2845	0.1856	0.1856
glucuronide of C14H22O4 (2)	1.4061	1.9863	1.0138	0.3011	0.3011	0.3011	0.3011	0.3011	0.3011	0.7052	1.3409	1	0.3011	0.3011	0.3011
glycine conjugate of C10H14O2 (1)	0.2318	0.2311	0.7162	0.4632	1.9735	2.2176	1.688	1.0457	0.9822	0.7081	1.0113	0.9713	2.0138	1.0339	1.2416
phenylacetylglutamate	0.2535	1.928	1.928	1.1654	0.2535	0.2535	0.2535	0.2535	0.2535	0.2535	0.295	0.5619	0.2535	0.2535	0.2535
tartronate (hydroxymalonate)	0.7094	0.7954	0.4921	1.7406	0.4536	0.4453	0.4257	0.8398	0.9852	1.6294	1.4714	1.6866	1.0148	0.9567	1.0302
2-(4-hydroxyphenyl)propionate	1.2892	1	1.457	0.559	0.8984	0.836	0.5968	1.2797	1.32	3.0454	3.0946	4.0614	0.9107	1.6195	1.7021
3-(3-hydroxyphenyl)propionate	1.1204	0.9009	1.4081	0.1493	0.4574	0.1493	0.8998	0.5971	0.742	5.6072	2.6529	19.0037	2.1335	2.171	1.9805
3-(3-hydroxyphenyl)propionate sulfate	2.5423	1.3414	1.4642	0.4197	0.663	0.6011	0.6637	0.8147	0.8206	5.68	2.7581	20.4496	1.0668	2.1938	1.4484
3-(4-hydroxyphenyl)propionate	1.0685	1.1918	1.1853	0.3228	0.9657	0.3228	0.3957	0.5815	0.4472	2.4228	1.2925	21.2524	0.8593	1.5027	1.7671
3-methoxycatechol sulfate (2)	1.5084	0.9904	0.732	0.4369	0.4544	0.4815	0.4536	1.6638	0.7405	1.5108	1.1203	0.4369	1.7285	1.0675	1.554
3-methyl catechol sulfate (1)	1.5264	1.7573	1.666	0.5061	1.2132	1.8297	1.3053	1.6483	0.757	0.2045	0.2045	0.2056	0.3262	1.8059	3.6555
3-phenylpropionate (hydrocinnamate)	0.8668	1.1436	1.3843	0.5015	0.6987	0.4413	0.6475	1.5443	1.5785	1.8521	3.6457	0.0276	1.4565	3.0753	2.4574
4-acetylphenol sulfate	1.2795	0.5849	1.1703	0.2414	0.5554	2.0416	1.1927	0.5335	0.2414	0.7517	0.9838	1.3101	0.7619	1.0162	1.7272
4-ethylphenylsulfate	3.3317	6.5053	5.0529	3.0673	0.9432	0.5807	0.7174	0.6051	0.2386	3.8732	6.2288	0.4924	1.4265	0.1589	0.287
4-hydroxybenzoate	224.4172	0.2114	1.1365	0.2114	905.474	630.2469	526.1836	0.2114	0.2114	1.0383	0.6427	0.2114	0.2114	0.5854	0.4477
4-hydroxyhippurate	2.0803	0.9196	1.187	0.9086	0.4827	1.1436	0.9144	1.5481	1.1746	1.3253	0.7545	2.6085	0.6435	0.7706	1.8814
4-methylcatechol sulfate	0.8839	1.1552	0.5268	0.5858	0.7835	1.5777	0.6213	0.6166	0.5271	1.1947	1.5056	1.5993	1.1931	1.137	1.7067
4-vinylphenol sulfate	1.0548	1.3927	4.9912	0.4367	0.9231	1.3454	1.5972	2.3774	1.9313	1.2096	0.9452	2.2333	0.6765	2.4534	3.0992
benzoate	1.0439	1.1004	1.1497	1.0731	0.6376	0.8766	0.7843	0.7036	1.0333	2.9589	1.7659	0.9318	0.9304	0.9036	0.7406
catechol sulfate	1.3672	1.1417	0.9418	0.9147	0.9394	0.999	0.589	1.0953	1.001	1.8021	2.1131	2.1382	1.3779	1.6607	1.8717
guaiacol sulfate	1.4073	0.6706	0.4772	0.3714	1.113	1.567	0.8093	1.2385	0.775	0.8939	1.4047	1.3155	2.5838	1.588	1.8925
hippurate	2.2145	1.4963	0.8146	1.8138	0.5793	0.7435	0.791	1.0587	1.0541	2.2944	2.8699	0.1045	0.9459	1.1054	1.0545
methyl-4-hydroxybenzoate	600.6135	0.0355	0.0355	0.5863	3136.9055	2218.4753	2130.7917	1.7673	0.0355	0.0355	0.0426	0.0355	0.0355	0.0355	0.0355
methyl-4-hydroxybenzoate sulfate	9.1301	0.2353	0.4281	0.119	2.4231	2.0518	12.3615	0.3618	0.119	0.9743	0.4743	0.545	0.2238	0.2555	0.4695
o-cresol sulfate	0.5412	0.4608	0.3591	0.3591	1.0813	2.0853	1	0.3591	0.3591	0.3591	0.3591	0.3591	0.3591	0.3591	0.3591
p-cresol sulfate	0.9654	1.9008	1.0142	0.7728	0.6417	1.282	0.8629	0.3672	0.2339	0.5822	0.6769	0.7071	1.0654	0.98	1.3992
p-hydroxybenzaldehyde	1.6679	0.2507	0.2507	0.3868	0.4299	0.2507	0.2507	0.7551	0.7782	2.9461	3.3776	2.5608	1.3673	2.4195	2.1568
phenylpropionylglycine	0.5821	0.4342	0.0884	0.1511	2.2479	2.0963	2.8425	2.3718	5.8735	0.7072	1.7958	0.0884	3.8419	3.5639	3.2205
propyl 4-hydroxybenzoate	1.9806	0.0041	0.0041	0.0085	80.9631	54.6166	50.2794	0.0113	0.0041	0.0041	0.0041	0.0041	0.0041	0.0041	0.0041
1,2,3-benzenetriol sulfate (2)	3.1644	0.2706	6.0066	0.2706	0.7813	0.8667	0.9942	0.2706	0.2706	14.3147	1.67	1.686	0.2706	1.0033	0.9967
2-aminophenol sulfate	1.8021	1.1533	0.9227	1.0586	0.5589	0.6132	0.5347	1.4034	0.9414	2.5483	3.0405	2.5611	2.0232	2.0915	2.2391
3-acetylphenol sulfate	1.0695	0.3976	0.1303	0.1303	1.5719	3.1846	0.9315	1.2767	1.3947	0.3795	0.1451	5.1179	3.1244	1.0317	1.7401
3-hydroxypyridine sulfate	1.4759	1.6065	2.8688	0.8716	0.7753	1.206	0.6852	1.8166	0.9101	0.6493	0.6167	0.8857	0.6519	1.9505	1.7497
6-hydroxyindole sulfate	0.5434	1.4922	0.8691	0.541	0.6284	0.9095	0.4499	0.633	0.6163	1.3049	1.1798	1.1165	0.5522	1.0312	1.3663
ethyl glucuronide	3.1542	0.5009	0.4812	0.1811	2.1106	8.4259	6.3885	0.2737	0.3289	0.4142	0.3242	0.1811	0.1811	0.4903	0.1843
HEPES	0.133	0.9776	0.9028	0.8638	0.133	0.133	0.133	1.3987	0.8657	0.1783	0.133	0.1812	0.1795	1.2632	0.1695
O-sulfo-L-tyrosine	11.1253	2.3441	1.6077	1.1625	0.4498	0.5324	0.5689	1.0588	2.2527	1.2293	0.8183	0.5195	0.7546	0.6239	0.7679
S-(3-hydroxypropyl)mercapturic acid (HPMA)	0.6829	0.4976	1.0167	0.3947	1.5265	1.9676	1.072	2.1712	2.1388	1.2364	0.958	0.893	2.4939	2.3549	2.7504
sulfate	0.9023	0.901	1.0709	1.5775	0.8644	0.7703	0.7806	1.1925	1.2079	1.3512	1.0719	1.0696	1.1534	1.1048	1.1699
hydroquinone sulfate	2.3254	1.237	0.9749	1.1969	0.265	0.6393	0.2364	1.0062	0.5485	1.699	3.6913	2.2443	0.6447	0.9062	1
2,8-quinolinediol sulfate	1.0215	1.5887	1.6166	0.9926	0.3351	0.5453	0.5411	0.9528	0.8839	0.3071	2.0131	1.1425	1.0748	1.0074	0.5994
4-allylphenol sulfate	0.83	2.0107	0.3924	0.3924	0.3924	0.3924	0.3924	0.3924	0.4747	1	0.6484	0.682	0.5064	0.5596	0.4937
4-ethylphenol glucuronide	4.0287	5.3082	4.6325	4.7137	1.2811	0.556	1.1131	0.6581	0.4181	3.7829	5.2442	0.4576	1.7089	0.2514	0.4163
4-hydroxycinnamate	1.4719	0.7272	7.7175	0.4696	1.007	1.2726	1.6453	2.4144	1.826	2.3894	1.4253	3.216	0.7167	2.4445	4.294
4-vinylguaiacol sulfate	1.0088	0.5865	4.5138	0.1977	1.4095	2.3657	1.9949	3.6604	1.5422	0.9999	0.4877	1	0.3379	2.0898	4.3199
cinnamate	1.5835	0.9903	1.1282	0.6384	1.0047	0.8283	1.2253	0.9388	1.4105	1.3617	3.0979	0.0421	0.7564	3.0127	1.892
cinnamoylglycine	0.5965	0.3559	0.2159	0.275	2.0671	2.7489	3.8209	2.0354	3.6456	0.5672	1.3133	0.0303	1.5908	3.224	2.9609
daidzein	1.9696	1	2.5488	0.3928	0.4734	0.3615	0.8006	3.7297	1.9429	1.391	0.7416	0.7137	0.8392	1.5482	2.0307
daidzein glucuronide	2.6935	0.7091	1.7938	0.398	0.6676	0.5402	0.9585	1.6869	0.95	1.5822	1.1178	1.0805	0.4299	1.0415	1.4897
daidzein sulfate (1)	1.0394	0.8327	1.3578	0.2391	0.3209	0.2391	0.5377	2.3322	1.4172	0.3979	0.2391	0.2391	0.2391	1.2699	1.2701
daidzein sulfate (2)	1.8388	1.2489	2.685	0.3288	0.694	0.6119	0.9884	2.2993	1.1698	1.1742	1	0.9861	0.6368	1.5921	1.6588
dihydrocaffeate sulfate (2)	0.9267	1.3612	0.6886	0.2963	0.2963	2.4713	0.2963	0.2963	0.2963	28.6804	11.9535	8.7042	0.3114	1.0148	0.7364
dihydroferulic acid	2.3298	3.2153	0.3819	0.2509	0.5942	0.244	0.4961	0.8061	0.9053	1.3223	0.8992	0.9676	0.88	1.3935	1.3964
equol glucuronide	1.3166	0.9821	0.3639	0.4465	1.5834	1.2068	1.1487	1.5002	1.6921	1.8421	2.311	2.2347	1.036	1.4717	1.7258
equol sulfate	1.1085	1.1221	0.5148	0.7924	2.1225	1.3323	1.8736	3.2627	5.1802	1.0685	1.7665	0.8668	3.019	3.3602	4.0616
ferulate	1.2793	1.3946	3.5024	0.4029	0.7114	0.6815	0.9482	2.9363	1.8741	1.7976	1.2455	1.3454	1.1947	1.8684	3.6431
ferulic acid 4-sulfate	3.0237	1.1713	2.0983	0.5109	0.7415	1.1149	1.0121	1.1251	0.7295	2.3412	1.3166	1.3921	0.4408	0.9035	1.0405
genistein	2.5483	2.3422	3.3918	0.2437	1.4319	0.4636	0.9942	3.5065	2.0774	1.8226	0.9731	0.9042	0.7771	2.2816	2.5522
genistein glucuronide	2.7189	0.9446	1.594	0.1866	0.728	0.5307	1.0304	1.6993	0.9131	1.5104	1.1451	0.9768	0.2384	1.0232	1.4022
genistein sulfate	1.5831	1.3029	1.9561	0.2254	0.7287	0.5479	1.0639	2.9533	1.5718	1.0148	0.75	0.9852	0.6277	2.3053	2.1681
indoleacrylate	1.9617	2.854	2.4736	0.7561	0.4263	0.3233	0.3418	0.6602	0.5937	2.3794	2.1474	1.6894	0.5792	0.7607	0.8996
methyl glucopyranoside (alpha + beta)	0.0375	0.0258	0.0258	0.0258	0.7179	0.884	0.8689	1.0514	1.0093	0.0258	0.0258	0.0258	1.0332	1.2713	1.491
N-(2-furoyl)glycine	1.9425	1.0697	2.2333	0.3977	0.748	1.6483	1.2868	1.3392	0.8204	0.7392	0.2672	1.2461	0.1632	0.8528	1.2189
N-acetylpyrraline	2.4281	1.1522	2.9082	0.9768	0.9651	1.5335	2.3009	3.9134	2.9189	0.5584	0.3981	0.8659	0.4121	6.9841	7.5645
pyrraline	1.5078	0.8963	1.7969	1.0032	1.3796	2.0007	3.2415	6.349	4.4044	0.457	0.1722	0.6169	0.6133	6.7524	8.6265
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	PLATFORM	Retention index	MASS	PUBCHEM ID	CHEMSPIDER	KEGG ID	HMDB ID
creatine phosphate	LC/MS Neg	603	210.02853	587	567	C02305	HMDB01511
beta-citrylglutamate	LC/MS Neg	530	320.06232	72715786	19992713	C20775
5-oxoproline	LC/MS Neg	738.5	128.03531	7405	7127	C01879	HMDB00267
ophthalmate	LC/MS Neg	919	288.12011	7018721	7993181		HMDB05765
S-methylglutathione	LC/MS Neg	1075	320.09218	3605667	2841309	C11347
N-acetylthreonine	LC/MS Neg	821.6	160.06153	152204	3841173
1-methylhistidine	LC/MS Neg	1227	168.07785	92105	83153	C01152	HMDB00001
3-methylhistidine	LC/MS Neg	906.3	168.07785	64969	58494	C01152	HMDB00479
histidine	LC/MS Neg	755.9	154.0622	6274	752	C00135	HMDB00177
imidazole lactate	LC/MS Neg	739.4	155.04621	440129	389128	C05568	HMDB02320
N-acetylcarnosine	LC/MS Neg	1235	267.10988	9903482	8079136		HMDB12881
N-acetylhistidine	LC/MS Neg	900	196.07276	75619	68142	C02997	HMDB32055
2-hydroxy-3-methylvalerate	LC/MS Neg	1800	131.07136	164623	144317		HMDB00317
2-methylbutyrylglycine	LC/MS Neg	1884	158.08226	193872	168243		HMDB00339
3-hydroxy-2-ethylpropionate	LC/MS Neg	975	117.05571	188979	164207		HMDB00396
3-methyl-2-oxovalerate	LC/MS Neg	2064.2	129.05572	47	46	C00671	HMDB03736
4-methyl-2-oxopentanoate	LC/MS Neg	2170	129.05571	70	69	C00233	HMDB00695
alpha-hydroxyisocaproate	LC/MS Neg	1840	131.07136	83697	75520	C03264	HMDB00746
alpha-hydroxyisovalerate	LC/MS Neg	1126	117.05571	99823	90190		HMDB00407
beta-hydroxyisovalerate	LC/MS Neg	1027	117.05572	69362	62571		HMDB00754
isobutyrylglycine	LC/MS Neg	1420	144.06661	10855600	9030891		HMDB00730
isovalerate (i5:0)	LC/MS Neg	1564	101.0608	10430	10001	C08262	HMDB00718
isovalerylglycine	LC/MS Neg	1950	158.08226	546304	475516		HMDB00678
N-acetylisoleucine	LC/MS Neg	2325	172.09791	2802421	2081100		HMDB61684
N-acetylleucine	LC/MS Neg	2400	172.09791	70912	64075	C02710	HMDB11756
N-acetylvaline	LC/MS Neg	1704	158.08226	66789	60154		HMDB11757
2-aminoadipate	LC/MS Neg	639.2	160.06153	469	456	C00956	HMDB00510
6-oxopiperidine-2-carboxylate	LC/MS Neg	965	142.05096	3014237	2282737		HMDB61705
N2,N6-diacetyllysine	LC/MS Neg	1604	229.11938	91827	82921
N-acetylmethionine	LC/MS Neg	1787	190.05434	448580	395338	C02712	HMDB11745
N-acetylmethionine sulfoxide	LC/MS Neg	942	206.04925	193368	167798
N-acetyltaurine	LC/MS Neg	800	166.01795	159864	140553
N-formylmethionine	LC/MS Neg	1543.8	176.03869	439750	388809	C03145	HMDB01015
S-adenosylhomocysteine (SAH)	LC/MS Neg	1832.4	383.11431	439155	16788012	C00021	HMDB00939
S-methylcysteine	LC/MS Neg	880	134.02812	24417	22826		HMDB02108
4-hydroxyphenylacetate	LC/MS Neg	1361	151.04007	127	3881560	C00642	HMDB00020
N-acetylphenylalanine	LC/MS Neg	2597	206.08226	74839	67404	C03519	HMDB00512
phenylacetate	LC/MS Neg	2150	91.05535	999	10181341	C07086	HMDB00209
phenyllactate (PLA)	LC/MS Neg	2208	165.05571	3848	3715	C05607	HMDB00779
phenylpyruvate	LC/MS Neg	2515	163.04007	997	972	C00166	HMDB00205
3-indoxyl sulfate	LC/MS Neg	2222.2	212.0023	10258	9840		HMDB00682
5-hydroxyindoleacetate	LC/MS Neg	1510.2	190.05096	1826	1760	C05635	HMDB00763
C-glycosyltryptophan	LC/MS Neg	1777	365.13542	10981970	9157171
indole-3-carboxylic acid	LC/MS Neg	1710	160.0404	69867		C19837	HMDB03320
indoleacetate	LC/MS Neg	2200	174.05605	802	780	C00954	HMDB00197
indoleacetylglycine	LC/MS Neg	2610	231.07751	446640	393944
kynurenate	LC/MS Neg	2224	188.03531	3845	3712	C01717	HMDB00715
N-acetylkynurenine (2)	LC/MS Neg	2378	249.08808
N-acetyltryptophan	LC/MS Neg	2630	245.09316	700653	610602	C03137	HMDB13713
xanthurenate	LC/MS Neg	1476	204.03023	5699	5497	C02470	HMDB00881
3-(4-hydroxyphenyl)lactate	LC/MS Neg	1379	181.05063	9378	9010	C03672	HMDB00755
4-hydroxycinnamate sulfate	LC/MS Neg	1000	242.99688	6070438	4797737
4-hydroxyphenylacetate sulfate	LC/MS Neg	867	230.99688
4-hydroxyphenylpyruvate	LC/MS Neg	1690	179.03498	979	954	C01179	HMDB00707
4-methoxyphenol sulfate	LC/MS Neg	2412	203.00196
homovanillate sulfate	LC/MS Neg	1047	261.00744	29981063	21896746		HMDB11719
indoxyl glucuronide	LC/MS Neg	1940	308.07757	2733785	2015556		HMDB59804
N-acetyltyrosine	LC/MS Neg	1680	222.07718	68310	61606		HMDB00866
N-formylphenylalanine	LC/MS Neg	2360	192.06661	759256	663938
p-cresol-glucuronide	LC/MS Neg	2420	283.08232	154035	135751		HMDB11686
phenol glucuronide	LC/MS Neg	1800	269.06667	87235	78692		HMDB60014
phenol sulfate	LC/MS Neg	2156	172.9914	74426	67018	C02180	HMDB60015
thyroxine	LC/MS Neg	4808	775.67944	5819	5614	C01829	HMDB01918
N-acetylcitrulline	LC/MS Neg	940	216.09898	656979	571213	C15532	HMDB00856
N-delta-acetylornithine	LC/MS Neg	858	173.09316	9920500	8096135
N2,N5-diacetylornithine	LC/MS Neg	1367	215.10373	10398396	8573834
1,5-anhydroglucitol (1,5-AG)	LC/MS Neg	802	163.06119	64960		C07326	HMDB02712
3-phosphoglycerate	LC/MS Neg	583	184.98566	724	10669764	C00597	HMDB00807
phosphoenolpyruvate (PEP)	LC/MS Neg	587.3	166.9751	1005	980	C00074	HMDB00263
sedoheptulose-7-phosphate	LC/MS Neg	599.6	289.033	616	596	C05382	HMDB01068
oxalate (ethanedioate)	LC/MS Neg	603	88.98803	971	946	C00209	HMDB02329
N1-Methyl-2-pyridone-5-carboxamide	LC/MS Neg	1668	151.0513	69698	62899	C05842	HMDB04193
pantothenate	LC/MS Neg	1498.7	218.10339	6613	6361	C00864	HMDB00210
flavin adenine dinucleotide (FAD)	LC/MS Neg	2425	784.14985	643975	559059	C00016	HMDB01248
riboflavin (Vitamin B2)	LC/MS Neg	3160	255.08873	493570	431981	C00255	HMDB00244
biopterin	LC/MS Neg	1398	236.07891	445040	392795	C06313	HMDB00468
pyridoxate	LC/MS Neg	2185	182.04588	6723	6467	C00847	HMDB00017
2-methylcitrate/homocitrate	LC/MS Neg	575	205.03538
aconitate [cis or trans]	LC/MS Neg	580	173.00916
citrate	LC/MS Neg	582	191.01973	311	305	C00158	HMDB00094
malate	LC/MS Neg	615.6	133.01425	525	510	C00149	HMDB00156
dehydroisoandrosterone sulfate (DHEA-S)	LC/MS Neg	4745	367.15846	12594	12074	C04555	HMDB01032
corticosterone	LC/MS Neg	5040	345.20713	5753	5550	C02140	HMDB01547
12-HEPE	LC/MS Neg	5265	317.21221	10041593	8217157		HMDB10202
12-HETE	LC/MS Neg	5326	319.22786	5312983	21509475		HMDB06111
12-HHTrE	LC/MS Neg	5175	279.19657	5283141	4446265	C20388	HMDB12535
15-HETE	LC/MS Neg	5298	319.22786	5280724	4444307	C04742	HMDB02110
linoleoyl ethanolamide	LC/MS Neg	6150	322.27515	5283446	4446566		HMDB12252
N-linoleoyltaurine	LC/MS Neg	5505	386.23705
N-oleoyltaurine	LC/MS Neg	5610	388.2527	6437033	4941625
N-palmitoyltaurine	LC/MS Neg	5560	362.23705		14435932
N-stearoyltaurine	LC/MS Neg	5782	390.26835	168274	147194
butyrylglycine	LC/MS Neg	1470	144.06661	88412	79766		HMDB00808
propionylglycine	LC/MS Neg	960	130.05096	98681	89122		HMDB00783
3,4-methylene heptanoylglycine	LC/MS Neg	3818	198.11356
3-hydroxybutyroylglycine	LC/MS Neg	889	160.06152
hexanoylglycine	LC/MS Neg	2900	172.09791	99463	89859		HMDB00701
isocaproylglycine	LC/MS Neg	2820	172.09791		24689758
N-octanoylglycine	LC/MS Neg	4335.4	200.12921	84290	76040		HMDB00832
trans-2-hexenoylglycine	LC/MS Neg	2707	170.08226		25033670
2-aminooctanoate	LC/MS Neg	3385	158.11865	69522	62727		HMDB00991
N-acetyl-2-aminooctanoate	LC/MS Neg	3943	200.12921	95555	86248		HMDB59745
13-methylmyristate (i15:0)	LC/MS Neg	5499	241.2173	151014	133106
15-methylpalmitate (i17:0)	LC/MS Neg	5695	269.24868	17903417
17-methylstearate (i19:0)	LC/MS Neg	5993	297.2799	3083779	2340933		HMDB37397
3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-Cmpfp)	LC/MS Neg	4000	267.12379	194501	168762
azelate (C9-DC)	LC/MS Neg	1276	187.09758	2266	2179	C08261	HMDB00784
dodecadienoate (12:2)	LC/MS Neg	5146	195.13905
dodecanedioate (C12-DC)	LC/MS Neg	2990	229.14453	12736	12213	C02678	HMDB00623
dodecenedioate (C12:1-DC)	LC/MS Neg	2700	227.12887
eicosanodioate (C20-DC)	LC/MS Neg	5200.9	341.26973	75502	68030
hexadecanedioate (C16-DC)	LC/MS Neg	4615	285.20713	10459	10027	C19615	HMDB00672
hexadecenedioate (C16:1-DC)	LC/MS Neg	4380	283.19148
octadecadienedioate (C18:2-DC)	LC/MS Neg	4676	309.20714
octadecanedioate (C18-DC)	LC/MS Neg	5043	313.23843	70095	63283		HMDB00782
octadecenedioate (C18:1-DC)	LC/MS Neg	4875	311.22279
sebacate (C10-DC)	LC/MS Neg	1788	201.11323	5192	5004	C08277	HMDB00792
suberate (C8-DC)	LC/MS Neg	804.3	173.08193	10457	10025	C08278	HMDB00893
tetradecanedioate (C14-DC)	LC/MS Neg	4000	257.17583	13185	12630		HMDB00872
undecanedioate (C11-DC)	LC/MS Neg	2440	215.12888	15816	15037		HMDB00888
12,13-DiHOME	LC/MS Neg	5137	313.23843	10236635	8412123	C14829	HMDB04705
9,10-DiHOME	LC/MS Neg	5180	313.23843	9966640	8142232	C14828	HMDB04704
1-dihomo-linoleoylglycerol (20:2)	LC/MS Neg	6800	307.26423		21403143
13-HODE + 9-HODE	LC/MS Neg	5275	295.22825	43013
14-HDoHE/17-HDoHE	LC/MS Neg	5296	343.22786
16-hydroxypalmitate	LC/MS Neg	5236.2	271.22786	10466	10034	C18218	HMDB06294
2-hydroxydecanoate	LC/MS Neg	4840	187.13396	21488	20195
2-hydroxyoctanoate	LC/MS Neg	3736.8	159.10266	94180	84994		HMDB02264
2-hydroxypalmitate	LC/MS Neg	5511.2	271.22786	92836	83805		HMDB31057
2-hydroxystearate	LC/MS Neg	5695	299.25917	69417	62625	C03045
3-hydroxydecanoate	LC/MS Neg	4634.7	187.13396	26612	24790		HMDB02203
3-hydroxyhexanoate	LC/MS Neg	1725	131.07136	151492	133518
3-hydroxylaurate	LC/MS Neg	5175	215.16526	94216	85026		HMDB00387
3-hydroxymyristate	LC/MS Neg	5335	243.19656	16064	15252
3-hydroxyoctanoate	LC/MS Neg	3446	159.10266	26613	24791		HMDB01954
3-hydroxypalmitate	LC/MS Neg	5476	271.22786	301590	266538		HMDB10734
3-hydroxysebacate	LC/MS Neg	1282	217.10814	3017884	2285525		HMDB00350
3-hydroxystearate	LC/MS Neg	5674	299.25917	5282907	4446034
5-hydroxyhexanoate	LC/MS Neg	1267	131.07136	170748	149280		HMDB00525
glycerol	LC/MS Neg	758	91.04007	753	733	C00116	HMDB00131
10-heptadecenoate (17:1n7)	LC/MS Neg	5555	267.23295	5312435	4471860		HMDB60038
10-nonadecenoate (19:1n9)	LC/MS Neg	5780	295.26425	5312513	4471938		HMDB13622
arachidate (20:0)	LC/MS Neg	6240	311.29555	10467	10035	C06425	HMDB02212
eicosenoate (20:1)	LC/MS Neg	5950	309.2799	5282768	4445895	C16526	HMDB02231
erucate (22:1n9)	LC/MS Neg	6355.6	337.3112	5281116	7924	C08316	HMDB02068
heptadecatrienoate (17:3)	LC/MS Neg	5390	263.20165	16061034	17220717	C16344
margarate (17:0)	LC/MS Neg	5731	269.2486	10465	10033		HMDB02259
myristate (14:0)	LC/MS Neg	5440	227.20165	11005	10539	C06424	HMDB00806
myristoleate (14:1n5)	LC/MS Neg	5346.9	225.186	5281119	4444564	C08322	HMDB02000
nonadecanoate (19:0)	LC/MS Neg	6068	297.2799	12591	12071	C16535	HMDB00772
oleate/vaccenate (18:1)	LC/MS Neg	5655	281.2486
palmitate (16:0)	LC/MS Neg	5618	255.23295	985	960	C00249	HMDB00220
palmitoleate (16:1n7)	LC/MS Neg	5475	253.2173	445638	393216	C08362	HMDB03229
pentadecanoate (15:0)	LC/MS Neg	5521	241.2173	13849	13249	C16537	HMDB00826
stearate (18:0)	LC/MS Neg	5872	283.26425	5281	5091	C01530	HMDB00827
1-arachidonoyl-GPI (20:4)	LC/MS Neg	5482	619.28888				HMDB61690
1-linoleoyl-GPG (18:2)	LC/MS Neg	5516	507.27284
1-linoleoyl-GPI (18:2)	LC/MS Neg	5494	595.28888
1-linoleoyl-GPS (18:2)	LC/MS Neg	5500	520.26809
1-oleoyl-GPG (18:1)	LC/MS Neg	5610	509.28849		34999689
1-oleoyl-GPI (18:1)	LC/MS Neg	5599	597.30453
1-palmitoyl-GPG (16:0)	LC/MS Neg	5570	483.27284	3300276	2548639
1-palmitoyl-GPI (16:0)	LC/MS Neg	5564	571.28888				HMDB61695
1-stearoyl-GPG (18:0)	LC/MS Neg	5816	511.30414		21403138
1-stearoyl-GPI (18:0)	LC/MS Neg	5794	599.32018		21403067		HMDB61696
2-palmitoleoyl-GPC (16:1)	LC/MS Neg	5720	568.3256		21403164		HMDB10383
2-palmitoyl-GPC (16:0)	LC/MS Neg	6215	570.34125	15061532	21403165		HMDB61702
2-stearoyl-GPE (18:0)	LC/MS Neg	6350	480.30956		24769218		HMDB11129
5-dodecenoate (12:1n7)	LC/MS Neg	5224	197.1547	5312378	4471803		HMDB00529
caprate (10:0)	LC/MS Neg	5090.7	171.13905	2969	2863	C01571	HMDB00511
caproate (6:0)	LC/MS Neg	2713.7	115.07645	8892	8552	C01585	HMDB00535
caprylate (8:0)	LC/MS Neg	4362	143.10775	379	370	C06423	HMDB00482
heptanoate (7:0)	LC/MS Neg	3670	129.0921	8094	7803	C17714	HMDB00666
laurate (12:0)	LC/MS Neg	5300	199.17035	3893	3756	C02679	HMDB00638
1-arachidonylglycerol (20:4)	LC/MS Neg	6250	303.23293	5282281	4445452	C13857	HMDB11549
1-dihomo-linolenylglycerol (20:3)	LC/MS Neg	6400	305.24858
1-linolenoylglycerol (18:3)	LC/MS Neg	6214	277.21728	53480978	21403134		HMDB11569
1-linoleoylglycerol (18:2)	LC/MS Neg	6477	279.23293	5283469	4446589
1-oleoylglycerol (18:1)	LC/MS Neg	6650	281.24858	5283468	4446588		HMDB11567
1-palmitoleoylglycerol (16:1)	LC/MS Neg	6094	253.21727				HMDB11565
2-linoleoylglycerol (18:2)	LC/MS Neg	6250	279.23293	5365676	4517636		HMDB11538
2-oleoylglycerol (18:1)	LC/MS Neg	6500	281.24858	5319879	4478086		HMDB11537
adrenate (22:4n6)	LC/MS Neg	5678	331.26425	5497181	4445971	C16527	HMDB02226
arachidonate (20:4n6)	LC/MS Neg	5535	303.23295	444899	392692	C00219	HMDB01043
dihomo-linoleate (20:2n6)	LC/MS Neg	5730	307.26425	6439848	4944228	C16525	HMDB05060
dihomo-linolenate (20:3n3 or n6)	LC/MS Neg	5596	305.2486	5280581	4471954	C03242	HMDB02925
docosadienoate (22:2n6)	LC/MS Neg	6034	335.29555	5282807	4445934	C16533	HMDB61714
docosahexaenoate (DHA; 22:6n3)	LC/MS Neg	5525	327.23295	445580	393183	C06429	HMDB02183
docosapentaenoate (n3 DPA; 22:5n3)	LC/MS Neg	5571	329.2486	6441454		C16513	HMDB06528
docosapentaenoate (n6 DPA; 22:5n6)	LC/MS Neg	5624.5	329.2486	6441454	4945614	C16513	HMDB01976
docosatrienoate (22:3n3)	LC/MS Neg	5823	333.2799	5312556	4471981	C16534	HMDB02823
docosatrienoate (22:3n6)	LC/MS Neg	5850	333.27989
eicosapentaenoate (EPA; 20:5n3)	LC/MS Neg	5450	301.2173	446284	393682	C06428	HMDB01999
heneicosapentaenoate (21:5n3)	LC/MS Neg	5514	315.23295	11998573	10171040
hexadecadienoate (16:2n6)	LC/MS Neg	5398	251.20165		13628094		HMDB00477
hexadecatrienoate (16:3n3)	LC/MS Neg	5330	249.186	5312428	4471853
linoleate (18:2n6)	LC/MS Neg	5535	279.23295	5280450	4444105	C01595	HMDB00673
linolenate [alpha or gamma; (18:3n3 or 6)]	LC/MS Neg	5450	277.2173	5280934	4444437	C06426	HMDB03073
mead acid (20:3n9)	LC/MS Neg	5650	305.2486	5312531	4471956		HMDB10378
nisinate (24:6n3)	LC/MS Neg	5657	355.26425	11792612	9967286		HMDB02007
stearidonate (18:4n3)	LC/MS Neg	5395	275.20165	5312508	4471933	C16300	HMDB06547
alpha-muricholate	LC/MS Neg	4765	407.28029	3083761	2340918	C17647	HMDB00506
beta-muricholate	LC/MS Neg	4794	407.28029	5283853	2340919	C17726	HMDB00415
cholate	LC/MS Neg	5165	407.28029	221493		C00695	HMDB00619
glycocholate	LC/MS Neg	5163	464.30176	10140	9734	C01921	HMDB00138
tauro-beta-muricholate	LC/MS Neg	4774	514.28439	168408	147312		HMDB00932
taurochenodeoxycholate	LC/MS Neg	5250	498.28948	387316	343282	C05465	HMDB00951
taurocholate	LC/MS Neg	5150	514.28439	6675		C05122	HMDB00036
12-dehydrocholate	LC/MS Neg	4871	405.26464	94235	85044		HMDB00400
3-dehydrocholate	LC/MS Neg	5050	405.26464	159655	140376		HMDB00502
7-ketodeoxycholate	LC/MS Neg	4821	405.26464	188292	163659		HMDB00391
deoxycholate	LC/MS Neg	5294	391.28538	222528	389318	C04483	HMDB00626
ursocholate	LC/MS Neg	4648	407.28029
ursodeoxycholate	LC/MS Neg	5055	391.28538	31401	29131	C07880	HMDB00946
taurodeoxycholate	LC/MS Neg	5257.4	498.28948	2733768	2015539	C05463	HMDB00896
taurohyodeoxycholic acid	LC/MS Neg	5073	498.28948	119046	106373
tauroursodeoxycholate	LC/MS Neg	5025	498.28948	9848818	24539842		HMDB00874
7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca)	LC/MS Neg	5288.1	429.30103	3081085	2338765	C17337	HMDB12458
hypoxanthine	LC/MS Neg	1291.2	135.03123	790	768	C00262	HMDB00157
inosine	LC/MS Neg	1602.1	267.07349	6021	21241953	C00294	HMDB00195
urate	LC/MS Neg	757.1	167.02106	1175		C00366	HMDB00289
xanthine	LC/MS Neg	910	151.02615	1188	1151	C00385	HMDB00292
xanthosine	LC/MS Neg	1075	283.0684	64959	58484	C01762	HMDB00299
adenosine	LC/MS Neg	2075.4	134.0472	60961	54923	C00212	HMDB00050
N6-carbamoylthreonyladenosine	LC/MS Neg	2164	411.12698	161466	141829		HMDB41623
N6-succinyladenosine	LC/MS Neg	940	382.10043	165243			HMDB00912
thymidine	LC/MS Neg	1963.7	241.08299	5789	5585	C00214	HMDB00273
thymine	LC/MS Neg	1654	125.03565	1135	1103	C00178	HMDB00262
2'-deoxyuridine	LC/MS Neg	1586	111.01997	13712	13118	C00526	HMDB00012
2'-O-methyluridine	LC/MS Neg	1831	257.07791	102212	92343
5,6-dihydrouracil	LC/MS Neg	1120	113.03565	649	629	C00429	HMDB00076
5,6-dihydrouridine	LC/MS Neg	1119	245.07791	94312	85115
5-methyluridine (ribothymidine)	LC/MS Neg	1778.1	257.07791	445408	393058		HMDB00884
N-acetyl-beta-alanine	LC/MS Neg	773	130.05096	76406	68881	C01073
pseudouridine	LC/MS Neg	1100	243.06226	15047	21403010	C02067	HMDB00767
uridine	LC/MS Neg	1457.6	243.06226	6029	5807	C00299	HMDB00296
glucuronide of C10H18O2 (12)	LC/MS Neg	4760	345.1555
glucuronide of C14H22O4 (1)	LC/MS Neg	3891	429.17662
glucuronide of C14H22O4 (2)	LC/MS Neg	3932	429.17662
glycine conjugate of C10H14O2 (1)	LC/MS Neg	4335	222.11356
phenylacetylglutamate	LC/MS Neg	1630	264.08774	11579826	9754592		HMDB59772
tartronate (hydroxymalonate)	LC/MS Neg	610	118.99859	45	44	C02287	HMDB35227
2-(4-hydroxyphenyl)propionate	LC/MS Neg	1797.3	165.05571	102526	92601	C03080	HMDB41683
3-(3-hydroxyphenyl)propionate	LC/MS Neg	1980	165.05571	91	89	C11457	HMDB00375
3-(3-hydroxyphenyl)propionate sulfate	LC/MS Neg	1294	245.01253	187488	162993
3-(4-hydroxyphenyl)propionate	LC/MS Neg	1670	165.05571	10394	9965	C01744	HMDB02199
3-methoxycatechol sulfate (2)	LC/MS Neg	2200	218.99688
3-methyl catechol sulfate (1)	LC/MS Neg	2790	203.00196
3-phenylpropionate (hydrocinnamate)	LC/MS Neg	2860	149.0608	107	10181339	C05629	HMDB00764
4-acetylphenol sulfate	LC/MS Neg	2375	215.00196	4684006	3872009
4-ethylphenylsulfate	LC/MS Neg	3580	201.0227			C13637
4-hydroxybenzoate	LC/MS Neg	820	137.02441	135	132	C00156	HMDB00500
4-hydroxyhippurate	LC/MS Neg	1475	194.04588	151012	133104		HMDB13678
4-methylcatechol sulfate	LC/MS Neg	2665	203.00196
4-vinylphenol sulfate	LC/MS Neg	3320	199.00705	6426766	4932200	C05627	HMDB04072
benzoate	LC/MS Neg	1750	121.0295	243	238	C00180	HMDB01870
catechol sulfate	LC/MS Neg	1906	188.98631	3083879	2341024		HMDB59724
guaiacol sulfate	LC/MS Neg	2344	203.00196	22473	21078		HMDB60013
hippurate	LC/MS Neg	2106.9	178.05096	464	451	C01586	HMDB00714
methyl-4-hydroxybenzoate	LC/MS Neg	3671	151.04006	7456	7176	D01400	HMDB32572
methyl-4-hydroxybenzoate sulfate	LC/MS Neg	2873	230.99688
o-cresol sulfate	LC/MS Neg	2796	187.00705	11615528	9790277
p-cresol sulfate	LC/MS Neg	2890	187.00705	4615423	3806480		HMDB11635
p-hydroxybenzaldehyde	LC/MS Neg	2040	121.0295	126	123	C00633	HMDB11718
phenylpropionylglycine	LC/MS Neg	2945	206.08226	152323	134261		HMDB00860
propyl 4-hydroxybenzoate	LC/MS Neg	4794	179.07136	7175	6907	D01422	HMDB32574
1,2,3-benzenetriol sulfate (2)	LC/MS Neg	1709	204.98123
2-aminophenol sulfate	LC/MS Neg	1677	188.0023	181670	158022		HMDB61116
3-acetylphenol sulfate	LC/MS Neg	2477	215.00196		16230535
3-hydroxypyridine sulfate	LC/MS Neg	1595.5	173.98665		16232314
6-hydroxyindole sulfate	LC/MS Neg	2498	212.0023
ethyl glucuronide	LC/MS Neg	793	221.06667	152226	134174		HMDB10325
HEPES	LC/MS Neg	1022	237.09145	23831	22278
O-sulfo-L-tyrosine	LC/MS Neg	990	260.02343	514186	448617
S-(3-hydroxypropyl)mercapturic acid (HPMA)	LC/MS Neg	1576	220.0649	3371179	2616726
sulfate	LC/MS Neg	616	96.9601	1118	1086	C00059	HMDB01448
hydroquinone sulfate	LC/MS Neg	1395	188.98631	161220	141624	C00530	HMDB02434
2,8-quinolinediol sulfate	LC/MS Neg	2612	239.99721
4-allylphenol sulfate	LC/MS Neg	3805	213.0227
4-ethylphenol glucuronide	LC/MS Neg	3167	297.09797
4-hydroxycinnamate	LC/MS Neg	1457	163.04006	637542	553148	C00811	HMDB02035
4-vinylguaiacol sulfate	LC/MS Neg	3354	229.01761
cinnamate	LC/MS Neg	2878	147.04515	444539	392447	C00423	HMDB00930
cinnamoylglycine	LC/MS Neg	3127	204.06661	709625	618829		HMDB11621
daidzein	LC/MS Neg	3566	253.05063	5281708	4445025	C10208	HMDB03312
daidzein glucuronide	LC/MS Neg	2580	429.08272	11316354	9491321		HMDB41718
daidzein sulfate (1)	LC/MS Neg	2843	333.00744
daidzein sulfate (2)	LC/MS Neg	3330	333.00756
dihydrocaffeate sulfate (2)	LC/MS Neg	930	261.00744
dihydroferulic acid	LC/MS Neg	1928	195.06628	14340	13701
equol glucuronide	LC/MS Neg	3215	417.1191
equol sulfate	LC/MS Neg	3630	321.04383		23936050
ferulate	LC/MS Neg	1755	193.05063	445858	393368	C01494	HMDB00954
ferulic acid 4-sulfate	LC/MS Neg	1200	273.00744	6305574	4878542		HMDB29200
genistein	LC/MS Neg	3754	269.04554	5280961	4444448	C06563	HMDB03217
genistein glucuronide	LC/MS Neg	2895	445.07763
genistein sulfate	LC/MS Neg	3616	349.00236
indoleacrylate	LC/MS Neg	2511	186.05605	15030923	4524636		HMDB00734
methyl glucopyranoside (alpha + beta)	LC/MS Neg	1070	193.0718
N-(2-furoyl)glycine	LC/MS Neg	1525	168.03023	21863	20549		HMDB00439
N-acetylpyrraline	LC/MS Neg	2545	295.12994
pyrraline	LC/MS Neg	2304	253.11938	122228	19980286		HMDB33143
METABOLITES_END
#END