#METABOLOMICS WORKBENCH af548_20211018_054801 DATATRACK_ID:2893 STUDY_ID:ST001953 ANALYSIS_ID:AN003178 PROJECT_ID:PR001240
VERSION             	1
CREATED_ON             	October 26, 2021, 3:05 pm
#PROJECT
PR:PROJECT_TITLE                 	Identifying metabolite changes in human islets treated with Phospho-BAD mimicry
PR:PROJECT_TITLE                 	and Inflammatory cytokines
PR:PROJECT_TYPE                  	Untargeted MS
PR:PROJECT_SUMMARY               	The goal of this study was to associate metabolite changes with protection of
PR:PROJECT_SUMMARY               	human islets from cell death induced by the diabetogenic stress of inflammatory
PR:PROJECT_SUMMARY               	cytokines. Protection of human islet viability was accomplished via enhanced
PR:PROJECT_SUMMARY               	glucose metabolism using phospho-BAD mimicry peptide treatment.
PR:INSTITUTE                     	Harvard University
PR:DEPARTMENT                    	Dana-Farber Cancer Institute
PR:LABORATORY                    	Nika N. Danial
PR:LAST_NAME                     	Fu
PR:FIRST_NAME                    	Accalia
PR:ADDRESS                       	360 Longwood Ave., Boston, MA, USA, 02215
PR:EMAIL                         	accalia_fu@dfci.harvard.edu
PR:PHONE                         	617-632-3000
PR:FUNDING_SOURCE                	R01DK078081
PR:PUBLICATIONS                  	Fu et al. 2020, Fu et al. in press
#STUDY
ST:STUDY_TITLE                   	Identifying metabolite changes in human islets treated with Phospho-BAD mimicry
ST:STUDY_TITLE                   	and Inflammatory cytokines
ST:STUDY_SUMMARY                 	The goal of this study was to associate metabolite changes with protection of
ST:STUDY_SUMMARY                 	human islets from cell death induced by the diabetogenic stress of inflammatory
ST:STUDY_SUMMARY                 	cytokines. Protection of human islet viability was accomplished via enhanced
ST:STUDY_SUMMARY                 	glucose metabolism using phospho-BAD mimicry peptide treatment.
ST:INSTITUTE                     	Harvard University
ST:DEPARTMENT                    	Dana-Farber Cancer Institute
ST:LABORATORY                    	Nika N. Danial
ST:LAST_NAME                     	Fu
ST:FIRST_NAME                    	Accalia
ST:ADDRESS                       	360 Longwood Ave., Boston, MA, 02215
ST:EMAIL                         	accalia_fu@dfci.harvard.edu
ST:PHONE                         	617-632-3000
ST:NUM_GROUPS                    	4
ST:TOTAL_SUBJECTS                	32
ST:PUBLICATIONS                  	Fu et al. 2020, Fu et al. in press
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:AGE_OR_AGE_RANGE              	20-53
SU:GENDER                        	Male and female
SU:CELL_STRAIN_DETAILS           	Primary isolated human pancreatic islets
SU:CELL_PRIMARY_IMMORTALIZED     	primary
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	V1	Group:Vehicle | Treatment:PBS	RAW_FILE_NAME=V1
SUBJECT_SAMPLE_FACTORS           	-	V2	Group:Vehicle | Treatment:PBS	RAW_FILE_NAME=V2
SUBJECT_SAMPLE_FACTORS           	-	V3	Group:Vehicle | Treatment:PBS	RAW_FILE_NAME=V3
SUBJECT_SAMPLE_FACTORS           	-	V4	Group:Vehicle | Treatment:PBS	RAW_FILE_NAME=V4
SUBJECT_SAMPLE_FACTORS           	-	V5	Group:Vehicle | Treatment:PBS	RAW_FILE_NAME=V5
SUBJECT_SAMPLE_FACTORS           	-	V6	Group:Vehicle | Treatment:PBS	RAW_FILE_NAME=V6
SUBJECT_SAMPLE_FACTORS           	-	V7	Group:Vehicle | Treatment:PBS	RAW_FILE_NAME=V7
SUBJECT_SAMPLE_FACTORS           	-	V8	Group:Vehicle | Treatment:PBS	RAW_FILE_NAME=V8
SUBJECT_SAMPLE_FACTORS           	-	V9	Group:Vehicle | Treatment:Cytokines	RAW_FILE_NAME=V9
SUBJECT_SAMPLE_FACTORS           	-	V10	Group:Vehicle | Treatment:Cytokines	RAW_FILE_NAME=V10
SUBJECT_SAMPLE_FACTORS           	-	V11	Group:Vehicle | Treatment:Cytokines	RAW_FILE_NAME=V11
SUBJECT_SAMPLE_FACTORS           	-	V12	Group:Vehicle | Treatment:Cytokines	RAW_FILE_NAME=V12
SUBJECT_SAMPLE_FACTORS           	-	V13	Group:Vehicle | Treatment:Cytokines	RAW_FILE_NAME=V13
SUBJECT_SAMPLE_FACTORS           	-	V14	Group:Vehicle | Treatment:Cytokines	RAW_FILE_NAME=V14
SUBJECT_SAMPLE_FACTORS           	-	V15	Group:Vehicle | Treatment:Cytokines	RAW_FILE_NAME=V15
SUBJECT_SAMPLE_FACTORS           	-	V16	Group:Vehicle | Treatment:Cytokines	RAW_FILE_NAME=V16
SUBJECT_SAMPLE_FACTORS           	-	S1	Group:BAD SAHBA SD | Treatment:PBS	RAW_FILE_NAME=S1
SUBJECT_SAMPLE_FACTORS           	-	S2	Group:BAD SAHBA SD | Treatment:PBS	RAW_FILE_NAME=S2
SUBJECT_SAMPLE_FACTORS           	-	S3	Group:BAD SAHBA SD | Treatment:PBS	RAW_FILE_NAME=S3
SUBJECT_SAMPLE_FACTORS           	-	S4	Group:BAD SAHBA SD | Treatment:PBS	RAW_FILE_NAME=S4
SUBJECT_SAMPLE_FACTORS           	-	S5	Group:BAD SAHBA SD | Treatment:PBS	RAW_FILE_NAME=S5
SUBJECT_SAMPLE_FACTORS           	-	S6	Group:BAD SAHBA SD | Treatment:PBS	RAW_FILE_NAME=S6
SUBJECT_SAMPLE_FACTORS           	-	S7	Group:BAD SAHBA SD | Treatment:PBS	RAW_FILE_NAME=S7
SUBJECT_SAMPLE_FACTORS           	-	S8	Group:BAD SAHBA SD | Treatment:PBS	RAW_FILE_NAME=S8
SUBJECT_SAMPLE_FACTORS           	-	S9	Group:BAD SAHBA SD | Treatment:Cytokines	RAW_FILE_NAME=S9
SUBJECT_SAMPLE_FACTORS           	-	S10	Group:BAD SAHBA SD | Treatment:Cytokines	RAW_FILE_NAME=S10
SUBJECT_SAMPLE_FACTORS           	-	S11	Group:BAD SAHBA SD | Treatment:Cytokines	RAW_FILE_NAME=S11
SUBJECT_SAMPLE_FACTORS           	-	S12	Group:BAD SAHBA SD | Treatment:Cytokines	RAW_FILE_NAME=S12
SUBJECT_SAMPLE_FACTORS           	-	S13	Group:BAD SAHBA SD | Treatment:Cytokines	RAW_FILE_NAME=S13
SUBJECT_SAMPLE_FACTORS           	-	S14	Group:BAD SAHBA SD | Treatment:Cytokines	RAW_FILE_NAME=S14
SUBJECT_SAMPLE_FACTORS           	-	S15	Group:BAD SAHBA SD | Treatment:Cytokines	RAW_FILE_NAME=S15
SUBJECT_SAMPLE_FACTORS           	-	S16	Group:BAD SAHBA SD | Treatment:Cytokines	RAW_FILE_NAME=S16
#COLLECTION
CO:COLLECTION_SUMMARY            	Untargeted MS with annotated ions and their signal intensities
CO:COLLECTION_PROTOCOL_ID        	Methods Fu et al. FIA_MS
CO:COLLECTION_PROTOCOL_FILENAME  	Methods Fu et al. FIA_MS
CO:SAMPLE_TYPE                   	Cultured cells
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	Human islets were treated with vehicle DMSO 0.5% or 5uM peptide BAD SAHBa SD for
TR:TREATMENT_SUMMARY             	5 hours, then treated with PBS as control and inflammatory cytokines as
TR:TREATMENT_SUMMARY             	experimental groups.
TR:TREATMENT_PROTOCOL_FILENAME   	Methods Fu et al. FIA_MS
TR:TREATMENT_COMPOUND            	BAD SAHB SD peptide, inflammatory cytokines
TR:TREATMENT_DOSE                	5 uM peptide, 10 ng/ml TNF-α, 10 ng/ml IL-1β, and 100 ng/ml IFN
TR:TREATMENT_DOSEDURATION        	24 hours
TR:TREATMENT_VEHICLE             	DMSO and PBS
TR:CELL_MEDIA                    	PIMS, Prodo Labs
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	150 human islets per replicate were extracted in hot 70% ethanol at 75˚C for 3
SP:SAMPLEPREP_SUMMARY            	min, placed on ice, and clarified by centrifugation. Extracts from all donors
SP:SAMPLEPREP_SUMMARY            	were pooled and analyzed in 8 replicates by flow-injections.
SP:SAMPLEPREP_PROTOCOL_FILENAME  	Methods Fu et al. FIA_MS
SP:EXTRACTION_METHOD             	Islet were extracted with hot 70% ethanol at 75˚C for 3 min
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	None (Direct infusion)
CH:INSTRUMENT_NAME               	Agilent 6550 Quadrupole TOF MS
CH:COLUMN_NAME                   	none
CH:SAMPLE_INJECTION              	1.5 ul
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent 6550 QTOF
MS:INSTRUMENT_TYPE               	Single quadrupole
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Data acquisitions performed as a service of General Metabolics, processing and
MS:MS_COMMENTS                   	ion identification/ annotations performed with proprietary of General
MS:MS_COMMENTS                   	Metabolics.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Ion signal intensity
MS_METABOLITE_DATA_START
Samples	V1	V2	V3	V4	V5	V6	V7	V8	V9	V10	V11	V12	V13	V14	V15	V16	S1	S2	S3	S4	S5	S6	S7	S8	S9	S10	S11	S12	S13	S14	S15	S16
Factors	Group:Vehicle | Treatment:PBS	Group:Vehicle | Treatment:PBS	Group:Vehicle | Treatment:PBS	Group:Vehicle | Treatment:PBS	Group:Vehicle | Treatment:PBS	Group:Vehicle | Treatment:PBS	Group:Vehicle | Treatment:PBS	Group:Vehicle | Treatment:PBS	Group:Vehicle | Treatment:Cytokines	Group:Vehicle | Treatment:Cytokines	Group:Vehicle | Treatment:Cytokines	Group:Vehicle | Treatment:Cytokines	Group:Vehicle | Treatment:Cytokines	Group:Vehicle | Treatment:Cytokines	Group:Vehicle | Treatment:Cytokines	Group:Vehicle | Treatment:Cytokines	Group:BAD SAHBA SD | Treatment:PBS	Group:BAD SAHBA SD | Treatment:PBS	Group:BAD SAHBA SD | Treatment:PBS	Group:BAD SAHBA SD | Treatment:PBS	Group:BAD SAHBA SD | Treatment:PBS	Group:BAD SAHBA SD | Treatment:PBS	Group:BAD SAHBA SD | Treatment:PBS	Group:BAD SAHBA SD | Treatment:PBS	Group:BAD SAHBA SD | Treatment:Cytokines	Group:BAD SAHBA SD | Treatment:Cytokines	Group:BAD SAHBA SD | Treatment:Cytokines	Group:BAD SAHBA SD | Treatment:Cytokines	Group:BAD SAHBA SD | Treatment:Cytokines	Group:BAD SAHBA SD | Treatment:Cytokines	Group:BAD SAHBA SD | Treatment:Cytokines	Group:BAD SAHBA SD | Treatment:Cytokines
Ethylene glycol	3285	4170	4735	3992	2337	4171	3864	4006	3250	4169	3851	4133	4051	3092	4325	3963	4816	4160	4747	4920	3480	5822	5398	3364	4395	3386	4013	4195	4054	3731	3044	3449
Butynal	8971	10479	10646	8807	10798	8571	10787	6884	6860	8406	7035	5209	9114	8658	7403	6985	8994	8942	10002	9228	9531	9643	11509	11468	8262	7411	7414	7152	6528	7928	9601	7116
Propenoic acid C3:1	27728	28727	31855	28892	30326	29797	32619	29907	30553	24719	26847	25909	34747	25242	28255	29058	30630	28618	33540	30895	26018	28996	33199	28208	34540	27744	30771	29902	33936	29508	29636	31334
Glyoxylic acid	5374	4473	8170	4915	6777	7162	6555	5295	5264	5213	5842	5422	4395	5066	5515	5067	5227	3959	4684	5605	6582	6451	5850	3241	5556	4750	3056	5328	4947	4394	3975	4152
C3:0 (Propionic acid)	15122	15253	16468	12759	12687	13598	14296	13175	12686	14490	16120	15008	16863	17367	14254	14385	12268	12103	14877	12425	9136	12477	11266	10032	13858	11695	9366	13597	12832	14594	11398	10233
Glycine	40966	41765	40010	38933	47836	51073	42770	40591	71330	73117	74560	67251	69066	72428	65723	64107	40872	39036	42184	37304	32330	41813	36071	36740	61322	55246	47976	55302	57774	53796	58615	59030
Glycolate	4883	3639	3312	3130	4123	5730	4704	4668	3059	3325	4629	3948	4359	4729	3573	3920	4078	3846	5828	5276	5582	4592	3845	5102	5881	3707	3674	4958	3878	4341	4703	6588
Pyruvate	28800	29243	20411	24426	23829	27995	20687	23562	20513	19223	24920	25925	24082	22513	24740	26079	20809	24762	23340	21806	27493	25974	22061	20410	24912	26992	20749	19773	25423	23696	23714	22726
C4:0 (Butyric acid)	4983	5287	4532	5035	5905	4228	4248	2796	5502	5277	6207	6382	5302	4478	5229	3848	4331	5107	6026	4294	4488	4471	3770	4587	3683	3565	6090	3985	6695	4292	4965	3920
Alanine	97979	92712	96033	104578	107707	104712	101282	89544	90129	87290	79504	86035	73400	87912	84076	78987	104955	112064	101968	93911	89801	95593	106125	111498	108185	110609	96572	96370	89300	99168	104616	96969
Lactate	65689	62661	64904	62650	71005	74284	66971	61264	73588	70899	74352	67909	68940	64891	70317	69798	66476	62769	68951	66929	70259	61964	65122	68776	79921	76549	74912	79420	80387	89110	76626	79775
Valerolactone	7919	8184	4820	4657	5235	5452	6490	6796	3049	5826	11528	9854	7672	5766	5872	7021	4755	6812	4964	5082	9326	6203	4421	4977	4821	4339	5060	3966	9638	7013	4898	3202
Oxobutanoic acid	10654	9099	10900	10287	7539	10784	10842	8699	10665	7338	9050	14347	8719	10436	11033	10982	11479	11851	8513	7633	10592	9363	11570	11138	10709	9479	7416	7267	7394	11572	8227	10349
Aminobutanoic acid (ABA)	37684	39386	46847	40234	48443	42302	45435	40006	34313	32163	30812	30957	29926	33330	32810	34564	43983	44060	40737	44468	48168	38633	41577	44831	42929	40545	42097	40172	44789	41779	36288	41553
Hydroxybutanoic acid	7342	10123	10091	7097	7958	7899	8643	7166	8097	8926	8183	10177	9844	8479	9867	8429	7157	8753	7377	6681	7088	6912	8298	6497	7408	10708	8884	9390	7669	8680	8170	9330
Serine	43284	41696	50475	49001	45568	49166	45339	47921	232910	237347	234864	226575	231023	227693	237315	242549	27008	32068	30017	29300	34007	31850	22899	28078	124199	127868	117682	120771	111459	119313	113045	111267
D-Glyceric acid	6459	6185	6838	5445	5971	6615	6549	6908	5481	7375	6255	7084	8435	8387	6719	8051	4673	7316	9977	7665	6185	6504	3994	6144	5926	4175	6377	7197	7708	9339	9256	7217
Hypotaurine	4757	6136	5752	5911	6932	4935	4183	5297	2245	3206	1955	2884	1760	2847	2946	2188	8933	5950	6543	5668	7023	4814	7664	6033	4419	3837	4898	5071	3508	5474	4460	5217
Catechol	46350	51150	33785	41243	35562	36706	39944	31117	32161	29245	49920	48511	45399	43111	38303	43442	35710	41438	43384	37317	58839	44570	35704	38154	32039	32131	35678	33677	40000	37149	29005	31578
N-Acetylimidazole	37797	45165	45545	46621	44760	41673	36960	37648	47547	42576	42310	47180	43233	46034	47274	43541	46040	46442	46822	42960	44063	42100	49845	45926	54900	54016	51284	53404	56305	50778	44770	52125
Uracil	42972	41064	42293	40624	48483	48006	44215	41946	39446	43035	42506	42542	40838	39114	42412	39013	47744	47977	47782	43827	43775	44379	47541	42979	43724	45897	51066	42760	45608	47189	46271	42248
Pyrroline carboxylic acid	38225	34686	44899	43398	48275	48759	47991	43056	38720	36779	38274	38466	33442	39962	40565	42531	43777	44077	49979	40616	40775	48996	50819	45612	44011	47524	44601	42445	52177	41719	48591	41288
Dihydrouracil	23328	20460	24756	22038	26242	21706	24210	24789	20302	23412	26341	23501	24002	22445	24182	23648	19737	21234	23656	21452	20813	22686	22149	22613	20419	24854	24715	22325	23520	24046	26559	22806
Proline	377373	384164	382331	379725	407939	403742	384420	385469	365109	356746	382203	383477	352389	374601	356539	372907	410968	409712	401756	395338	396037	389024	436904	416964	416581	411294	406037	396802	423071	412765	415703	417090
Fumarate	126740	130768	134925	137054	150253	140959	137741	138037	123314	118242	118954	115055	109365	115579	111481	111785	128071	137958	133002	122049	121125	121559	144895	143510	154319	155015	138948	142944	145157	143971	152517	152066
Ketovaline	128486	119400	78457	69093	71099	71124	77030	77520	67334	70996	135966	144966	101034	109489	85050	86018	81607	89188	77825	83747	122734	131611	72560	68524	78710	72285	71087	72990	105901	114012	54404	62630
Aspartate semialdehyde	19117	16031	16764	19327	17742	19103	19858	17194	24011	22179	19586	21286	19704	21254	23649	19019	20894	20366	15555	17842	17617	16578	16143	18925	17003	21345	18390	19427	19757	24249	18675	20626
Valine; Betaine	113340	118980	114255	104485	114800	108750	109578	114221	289076	303830	300423	289218	289797	298100	305857	310282	100531	97179	98413	96149	93236	100381	100884	96411	210253	212506	202563	204762	214437	203946	209571	206183
Succinate	143944	136970	123111	122705	120206	123492	120938	129695	125999	127592	144652	147383	138605	129346	114767	120488	109615	107644	111676	111609	112392	100570	93581	101256	121233	127674	135076	134468	111291	126367	129216	128806
Threonine	53961	47907	51102	52227	51440	50992	48612	43803	117156	114360	109775	117593	111035	107883	112634	127248	42427	43017	37946	41508	38746	35678	39907	40937	83531	83677	79137	78284	76441	73305	70738	72287
Mercaptopyruvic acid	35483	37149	32745	30874	38303	33999	41275	35219	32255	34412	30247	30706	34448	29767	35503	33333	39293	35884	41887	41954	36873	36501	36138	37080	37526	33551	34610	36947	35399	35604	30383	35256
Phenylacetaldehyde	79889	81729	65706	66617	99798	100555	66276	62719	92934	88898	99428	87116	112743	124025	73963	74497	76043	76502	71455	65603	86757	89406	61356	63248	96275	89110	130838	134359	147623	145233	109313	103774
Benzoate	156947	169377	161886	166639	159425	169965	165320	170376	155262	153021	187175	168683	155607	163842	150397	160156	146597	152604	159511	164199	160181	165270	145858	147767	168163	157403	187436	185358	206563	198450	229476	227760
Nicotinamide	139243	144935	143848	140141	154692	145160	147863	153810	148633	156496	140698	143594	147328	144283	141377	148930	161959	159436	165706	159890	153722	163043	167177	160028	178341	185626	173640	175355	178141	173757	178941	182164
Taurine	1385920	1406885	1350721	1328416	1494021	1492165	1392933	1360931	1183695	1202721	1115196	1118534	1068732	1076411	1117202	1134616	1388379	1408361	1359994	1418628	1391313	1339377	1411835	1415588	1557514	1516231	1405728	1453768	1442351	1407105	1413645	1401562
Thymine	25047	27030	27351	29285	26314	25301	25750	27465	25226	25195	26345	25617	23467	24779	24024	25282	25873	25458	25123	26600	25249	24416	29300	29621	27956	26015	23849	27889	26614	28757	25214	24703
Oxoproline	4628738	4762353	4844330	4753493	5186871	5168993	4841204	4812491	9140163	9186688	8800782	8722773	8639784	8661743	8959544	8974752	4903422	4932609	4944394	4870469	4804527	4679170	5190485	5097984	8169876	8114702	7446475	7555220	7551893	7568972	7713620	7660008
Itaconate	81203	84932	86945	79549	87638	92036	83238	86201	72853	75037	81367	77578	69589	77204	72542	75005	88293	86449	87964	90904	82443	92786	86012	98117	90727	76885	76404	75662	87812	84518	86527	86543
4-Methyl-2-oxopentanoate	79688	76295	72710	81368	72829	84517	73240	75197	82562	79944	89977	92700	85883	85200	81725	82953	75293	76483	66644	72632	78662	81509	63706	79042	81461	83333	77391	82823	83558	92065	76165	81360
5-Aminolevulinic acid	365640	360777	375719	364258	434012	418424	368921	369448	301098	297452	274856	262471	254327	259917	276438	278091	384787	406537	386691	366113	380038	366193	420124	422682	390118	384135	333496	355728	342442	357654	361282	371715
(Iso)Leucine	446894	448345	432229	452536	458650	457763	424863	438829	1153185	1160247	1150115	1095224	1160273	1128988	1176450	1152771	406776	415797	417501	415089	393727	403135	423562	427416	1020069	987950	954874	938969	973436	947718	960627	978955
Asparagine	66447	59451	57816	59569	67278	62211	62690	60845	76793	73751	73323	75030	67650	77329	73236	77664	58256	54454	58324	57756	55903	55022	59172	55334	75457	77459	69945	66794	72815	75576	76928	74149
D-2-Hydroxyisocaproate	26623	25485	25507	21939	25814	25715	22700	26033	23126	25269	30246	28577	30348	29146	26197	27975	25931	20860	26957	23655	22295	21982	22350	21511	23414	26991	23097	22970	23563	24455	26322	27115
Ornithine	382388	389548	398484	407730	403294	409786	386894	410645	731630	745921	695142	720534	713507	727252	775906	785923	382826	377360	378883	387471	378797	387701	378269	384224	629651	630850	608339	605529	614998	613670	577039	620086
Aspartate	830963	819890	809895	798600	851144	840855	830200	817170	637417	665425	649869	639949	630992	637506	649130	652192	825576	845771	818665	804997	828728	811585	869466	851061	846606	833402	794076	778717	788350	789177	762588	768462
Malate	717668	717512	756826	744786	820025	836950	784123	771295	756531	738488	693612	677125	683200	674039	702048	715484	731044	730253	728501	699780	702713	696146	780839	737206	995182	1001950	882193	894522	894172	889185	918013	939106
Deoxyribose	26568	26534	29081	24851	33213	28341	30644	27187	44787	41890	45469	41239	45203	43797	39558	43720	31443	26969	24794	27555	25824	28182	27013	28194	50980	52157	47043	49890	54347	54783	60306	53329
Hypoxanthine	113083	115115	113430	110687	135503	128440	110784	122734	129693	135527	123539	120642	115789	120567	123142	129550	105151	109790	109272	99807	102577	101476	116263	106434	141537	141768	141344	129875	137440	141522	132824	138446
Phenyl acetate	411051	423259	387682	379522	427977	414713	405211	431717	403111	407902	418675	398043	417137	421912	401485	392422	411542	402390	383186	383860	421394	409044	398915	413021	384160	375626	378364	384359	385568	383248	348644	351100
Carbamoyl phosphate	28187	27720	24209	30174	31757	25072	27518	30363	24599	27279	26447	23679	25264	28701	27159	26292	29306	27774	29204	26853	27643	30622	30097	30721	24956	30514	24788	27992	25838	26527	26182	26192
Ethanolamine phosphate	398982	418038	422027	426316	438304	448715	453202	429413	309366	317012	327641	305388	313359	310410	321848	333843	425025	424222	427309	415717	452052	424271	442574	442322	439167	425096	420031	409909	424914	411249	423405	421800
Cycloheptanecarboxylic acid	31462	33635	29854	26382	28837	29554	30032	28286	31309	28329	31563	33509	27236	27883	31461	34274	30550	26267	32951	27127	29314	33681	31344	28340	25755	26958	27349	27212	24410	26399	30235	29521
Octanoic acid	83985	90706	85941	76803	79475	79163	81506	77261	88692	97179	107337	91426	82266	84643	75026	75937	74065	71518	84350	89955	79351	82555	76476	74540	73972	70420	98752	101324	81828	82848	68962	66519
4-Acetamidobutanoate	24920	22476	24369	23379	26882	25874	24193	22356	22609	27035	28515	27426	24520	25792	29100	27631	25284	25533	25155	28035	25888	23250	24051	24436	32612	35369	28641	28431	28963	28123	32366	28070
Glutamine	3436312	3539269	3417218	3358261	3662892	3629711	3356074	3345226	4260437	4296205	4042029	3964889	3857737	3843044	4013633	4097388	3881560	3911283	3686500	3714014	3687490	3676487	3989454	3887409	5554140	5487813	5058189	5119385	4985380	4976158	5024596	5047318
Lysine	348348	369297	360370	356879	386460	393237	381135	388696	379624	382736	371933	380530	369021	380870	400515	405652	358704	371320	366898	369935	367266	375911	388060	403860	427950	440454	400227	418139	405902	419037	399718	421962
Indole-5,6-quinone	64578	69522	62239	69711	76921	67209	69172	69056	72674	74888	75775	72398	73765	66635	80464	73328	70301	64443	69027	72668	70836	67287	69214	74602	83216	77332	71796	80151	70793	76894	80546	78276
Glutamate	1853337	1853355	1776831	1703431	1897100	1875341	1707480	1718111	1569662	1555989	1441186	1424463	1411419	1421116	1457169	1487196	1861286	1874352	1765549	1790934	1780900	1756680	1928996	1928756	2068109	2028703	1922487	1925574	1869421	1897513	1888120	1844386
Hydroxyglutarate	102785	101778	100556	95704	106896	109010	92739	96145	114691	117401	109603	113804	104754	102359	105637	105555	100243	107370	101607	104873	103233	98610	101300	104653	126649	133687	107216	110867	119346	110218	121787	122014
Mevalonate	44208	42887	43911	43695	44262	45600	43811	41397	50625	44937	51271	43226	41773	40797	47623	52000	46074	47747	44533	44229	42375	37517	47510	38715	60594	54720	51278	54129	46277	53229	54601	51961
Methionine	27432	29509	23943	25715	26525	26236	24016	24260	44392	50307	48174	46070	41084	45270	46901	45819	22477	24955	26237	27753	25001	26271	24831	24023	50768	46937	44716	48742	45071	49201	47093	43687
Pentose	12160	16902	18102	17220	16769	17736	14545	14906	17739	18989	17544	19181	15732	19005	15032	19194	16068	14358	12265	14809	11888	13839	15677	14518	19207	22955	18039	17047	20260	20144	18480	17952
4-Coumaryl alcohol	112150	110753	86140	85207	90582	96293	97000	93335	87134	91321	110692	113899	98198	98615	99932	96003	80693	92625	94320	85805	104842	97432	88903	86058	87820	86280	89554	83314	93773	86472	80917	85833
Perillyl aldehyde	19997	21908	14560	16714	17572	15712	21364	20075	15253	16058	20516	22277	17704	19070	20053	18665	17526	18948	18889	17267	19363	20324	16559	15210	17257	15131	12802	16932	20262	16632	15619	14376
Xanthine	120961	115795	117844	116364	125012	123642	115013	112173	275198	277319	242730	246103	240286	247284	262452	257913	103653	106417	102003	108156	100577	101792	110632	117813	211592	189995	165634	165262	173816	172834	167378	167100
p-Hydroxyphenylacetic acid	72148	73567	66973	67854	64293	74367	63329	66098	76098	74988	92205	92990	81389	81617	73429	76760	65259	58576	64539	75402	69759	74771	60705	65599	69932	67433	75246	73380	76279	77615	65851	66178
3-Hydroxyanthranilic acid	20762	21707	19918	16655	21111	20347	17535	18572	21431	22193	23359	24816	19045	23333	21478	23204	19203	16795	20565	17881	18358	15135	17419	22642	17557	19679	19741	22124	19157	19571	21085	20844
Histidine	205934	214226	196546	193786	204141	197954	194954	190097	680458	707947	624897	615547	641679	630747	673331	682675	166118	170306	158589	164250	159392	146350	155480	163538	479719	461484	421480	437064	409908	409025	401955	398363
Indoleacetaldehyde	11509	12052	14140	15422	12978	9459	13392	12620	18037	23136	19900	22654	20699	23770	24021	22383	14042	12687	14206	12610	11933	12366	14417	11934	17141	17666	16991	18599	16567	14808	16291	20018
Propylhydroxypentanoic acid	19990	20557	16398	19275	17564	25065	19238	21649	19228	18831	25421	22427	21091	26660	20018	22226	18741	20443	22026	21848	20511	20327	19583	19243	20802	18903	21950	18821	16878	20340	17785	14764
4,6-Dihydroxyquinoline	14763	17283	12536	14788	13841	14214	16069	15439	19006	20498	21542	18640	19064	21192	20469	20688	12172	15186	13165	14554	12582	12028	12219	12024	15007	18081	14650	17191	14992	19039	17763	17701
Aminoadipate	28704	24831	24870	24269	27690	27079	23626	24525	21599	22721	21643	20441	18923	17498	22122	23897	21487	22382	23483	26074	22718	21383	26543	23955	23899	23401	22120	20307	24185	22799	26684	20975
Coumarate	44441	41079	39666	44448	47283	43437	45104	41550	39294	43283	44982	50692	44509	45285	45613	45465	42520	40511	44832	39227	43560	44006	42092	38005	49740	43584	58134	60044	73169	77255	95503	92004
Deoxyhexose	41323	44400	41383	40512	48197	41401	42775	47037	46747	42011	47897	41571	43298	46556	46317	44345	46400	46959	44838	48210	44814	49570	46606	47804	41348	40260	46407	43509	45947	48061	47275	48581
Phenylalanine	172254	178546	157927	159561	163572	163019	161258	157400	491095	492378	474039	480928	459782	461569	470419	471709	157989	159410	156333	160001	157954	150752	154875	154502	400127	389674	386561	378388	354716	375704	368241	360660
C10:3	47957	37598	30465	30587	32248	32242	38548	36814	27879	27714	40966	44906	35912	36936	30490	35219	33924	30138	35698	28693	38771	33030	28831	29729	28806	26350	32576	28703	35338	35584	30710	30527
Pyridoxal	13767	16677	13545	15656	12625	13874	14027	15666	14765	15405	17315	14202	14644	14401	15373	17244	11205	14288	12956	14868	13520	12874	11106	15228	14016	16581	16608	13855	18800	13105	18799	14559
Urate	48964	54453	54238	53502	45313	48012	54296	53319	70817	66806	48155	53821	52383	57421	50402	50667	61482	68660	58159	61963	52260	56349	61312	57226	59167	59713	49692	51106	51148	50173	47228	48863
Cysteic acid	6591	6294	18380	21134	7197	5980	6239	5988	7120	9649	5961	6301	8258	5876	12638	9846	8002	9196	8984	9517	8823	6729	6434	7655	5808	6703	9143	7642	6036	5724	4637	5657
3,4-Dihydroxyphenylglycol	40404	39050	28281	28929	29849	32299	33469	25548	24633	24721	43505	39912	33518	36521	33147	32279	30811	28229	28789	29122	39521	36071	28558	27388	29497	27693	25832	29524	29581	30697	26917	26056
Decanoic acid (FA10:0)	106258	112289	109123	114116	113779	112462	108856	111576	119060	131997	131929	127769	136364	128194	93900	94821	107808	99127	130160	134731	110794	101986	104582	103099	108043	107136	119857	132509	114733	107817	105548	109990
Aconitate	60043	71054	67695	68879	73370	65083	65686	63215	68280	64984	53352	56002	56648	55820	60370	57149	74589	67952	79596	72737	72446	63094	81473	72723	70442	66979	59614	63818	65406	59700	65186	63782
Arginine	562910	560611	556946	556869	612284	597641	564791	588964	546655	546894	531500	545012	514474	528945	540474	554485	617057	603718	609589	627628	616097	615132	660559	654296	692387	700289	624747	623404	627848	632672	621375	657770
Acetyl-Asp	3550975	3612044	3797603	3748246	4405096	4286935	3708483	3698759	2863690	2948138	2465556	2470320	2346800	2280566	2579013	2522823	4009792	4001614	3879514	3883625	3660768	3594423	4359412	4317783	4085635	4025219	3372203	3406586	3265255	3285603	3364312	3408604
Citrulline	12841	11514	11036	12221	15056	12779	12210	10322	53018	51631	48481	51446	46970	46682	49142	51257	10666	10564	12261	11404	11171	9842	10722	11386	50493	50429	45476	48184	42056	43880	43044	41984
Hexuronic acid; Ascorbate	13107	14503	17099	15573	14093	12898	12790	12282	16133	15180	14908	14759	19343	14274	21412	17067	12876	11924	17224	14435	13396	15215	11410	11959	13608	14742	15240	15335	18036	16976	17836	14755
Cys-Gly	22757	18859	18402	22794	23765	22120	18412	22490	20823	20300	19145	20654	20882	19974	22149	21096	24500	22207	21154	22788	22135	22613	19153	18005	24153	24014	22077	20357	25121	24352	30957	27316
Hexosamine	11635	11471	11551	13967	11755	12527	9783	9847	9669	10062	12661	11541	11006	11837	10732	13472	11556	12040	11598	10558	10749	12703	11277	9985	13408	13519	20086	18739	23947	24831	47375	44414
Hexose	1469014	1473427	1377567	1332269	1468273	1452523	1380809	1401634	858352	866232	808893	811800	770449	766234	803791	784965	1492161	1480730	1324595	1359281	1409272	1369856	1488735	1429846	1161718	1145019	1042463	1017250	1037930	1027157	986997	991303
Tyrosine	157725	154681	137352	142159	149848	151380	140020	145850	382383	386341	364729	350699	355054	347203	362701	362524	140078	144946	128632	138907	134063	133871	137024	141947	307122	305194	273730	274390	282772	279915	270650	269411
7-Methyl-2-hydroxy-6-oxoocta-2,4-dienoate	26777	26971	18083	18639	18034	18892	17740	18321	14577	13666	33442	29534	24050	26225	21583	20890	17844	17239	16336	18155	25823	24848	15376	12797	15971	16557	15098	17065	22154	25214	17592	15642
Phosphoserine	53704	51792	50995	47513	50378	52034	52138	46102	35682	42560	35575	34991	32882	34954	37667	37771	59747	59961	49635	52575	54202	54850	56613	58461	63208	60924	55139	55670	66371	57923	61589	58207
Acetyl-Glu	71881	75432	71006	76931	76950	79507	70091	71479	89798	87267	68852	66090	69342	66971	74697	76465	82248	84962	82345	83297	80608	72871	86373	84817	99688	103982	83758	82287	87064	79293	82553	85266
Oxalosuccinic acid	11009	10034	11961	10152	12501	11954	10919	12102	12195	15330	14636	13903	12854	12851	14846	14118	12158	9737	9229	9841	10752	9306	10935	9561	14885	15956	14179	12756	13847	12093	11930	11923
C15:5	88918	86398	75057	75609	84987	82744	76877	84272	78634	80017	84502	79863	77725	78301	84567	81467	100654	103275	94377	97997	101441	97059	104548	102809	83850	80826	73389	68086	72573	71316	69274	71215
5-Hydroxyindoleacetic acid	12376	13473	13437	13394	13950	13496	12313	12135	28863	28879	27984	25398	26350	26985	27531	25428	16373	14068	13428	15176	13569	12235	12863	11732	28264	30546	24250	25592	26593	27849	24890	29339
(Iso)Citrate	2799100	2833872	2936794	2863651	3336834	3243529	2829060	2871050	2801518	2758703	2325764	2265367	2208619	2161871	2466663	2468290	3403194	3417223	3270487	3266733	3286520	3224767	3803872	3591993	3117674	3061947	2632435	2652566	2534917	2525055	2546027	2528209
Phenylacetylglycine	41236	46393	44881	45202	54971	49020	51077	44621	44370	46399	41782	40692	43538	38290	43607	40498	44749	42981	42391	45240	47947	42681	50475	49139	61437	56478	53605	50520	56240	56652	57786	57236
Methyl-Tyr	16871	16407	15446	16821	16814	17158	17057	17106	15496	16333	14829	16073	19085	18599	18607	19096	17028	14387	16795	17441	14480	15221	14924	13558	14811	16637	15163	14338	14091	14664	15334	13656
Hexonic acid	425996	439474	420125	422319	483797	478712	411382	409791	389449	379208	320240	333514	321847	315325	339092	351228	461357	481253	431862	434792	435594	426353	509429	500947	478402	454187	384523	402426	375580	388001	388399	377872
Vanillylmandelic acid	15313	13216	13275	15981	13600	14607	13020	16612	12358	11761	17191	18259	16751	16253	18458	15858	13970	13297	13010	15115	14877	14191	10853	10587	11075	11832	13686	14893	17885	13640	10723	12253
Dodecanoic acid (FA12:0)	167358	173569	162025	164797	172895	173980	161471	166786	186642	190311	183150	180903	179161	184842	167521	158905	151806	153183	157677	165368	152193	149390	158421	151062	164245	156288	165178	173026	155368	160059	161069	163164
L-Acetylcarnitine	10051	9442	10787	15954	11534	11373	8591	10898	29518	27240	27070	27394	28508	25676	32304	28015	8507	8218	10421	13666	9169	8889	10311	10097	22371	23530	18633	19888	18895	18710	22390	22554
Tryptophan	37953	35347	36493	34469	36873	37350	34826	35311	100510	103230	95857	93944	94960	92734	100356	98491	32918	35528	31988	30747	33089	35376	35453	32662	73930	69437	62095	63676	66587	65452	63829	66413
Lipoamide	23034	30510	27456	27384	26851	28950	25881	25548	26378	25742	23033	24896	24034	21678	24117	22298	34979	35524	34830	33335	32302	29352	37232	34582	32366	32412	29081	27453	29083	28546	30876	28290
Phosphocreatine	24517	24605	23566	24576	26207	24677	22413	23967	20536	18715	18274	17126	18049	17891	17765	17044	26857	26028	24155	24955	23728	22904	25387	25732	26631	22673	22347	23773	23413	23912	23158	23462
Glycerylphosphorylethanolamine	652611	675811	623417	619690	655964	649259	627227	619171	480272	465008	463393	455587	441469	435634	457519	461244	680675	668148	642368	628901	662248	655059	703947	687285	778577	766762	722378	714968	709115	711413	697042	684067
5-L-Glutamyl-L-alanine	79222	73358	76500	70447	81059	87506	71727	72854	133145	135569	115898	114810	113135	106790	118904	121955	82801	85500	78963	76962	77736	76867	79633	82261	162184	146729	133750	131154	127468	125604	126491	122625
Pantothenic acid	1007794	1030656	906545	890131	1049099	1042171	885829	879375	893030	860948	721972	737807	660712	650601	690170	682511	1078576	1086567	994183	991768	936394	943536	1063342	1061859	1143365	1125860	931539	976819	970995	948616	1050273	1040454
Oxitriptan	14698	13406	12839	12630	12961	14008	14257	14332	26186	26340	23774	24485	24654	21761	24340	23348	13587	13906	12744	12788	12858	12846	14411	13379	25478	22879	22476	22490	23345	21323	23414	23825
N-Acetylgalactosamine	5213	4939	8493	8742	4939	5563	4896	5667	19410	18132	18120	18973	15831	15603	6281	7973	6114	4990	14403	17667	7241	7387	4528	3952	8331	7747	17844	17566	15271	16093	9116	8077
L-Cystathionine	15216	15557	14886	14315	14518	13392	13088	14172	18698	18870	19862	20575	19245	17420	20146	20302	14239	13783	15095	14584	13231	13533	15101	15188	20126	19413	17587	18027	17926	17752	20389	19634
C14:0	2161636	2152408	2019686	1998088	2146807	2114053	2036365	2059325	1861835	1836545	1783868	1806774	1740075	1728204	1782595	1751454	2002662	1991557	1957699	1983608	1944791	1938239	2034663	2028938	1914924	1905648	1754888	1739442	1737785	1735936	1798206	1803770
Dyspropterin	16490	18433	30912	31440	18888	17475	20459	20320	65881	64935	65002	66750	61886	60409	20445	18658	21289	19823	60788	58235	25943	28036	18786	18630	27293	29727	52953	57286	53619	51561	22784	23937
Palmitaldehyde	11644	11042	13222	12225	11865	13777	10731	13900	13910	14396	12032	11745	13081	13449	14312	13252	14009	15177	13584	13145	14441	14459	14262	15373	15496	13886	13511	15317	13801	16055	14268	15426
Uridine	43093	42168	38808	41978	44738	46324	41148	39906	39823	41024	40183	36281	36570	36531	38796	39350	43767	45535	43580	41976	45585	42906	47919	47442	51149	49583	42073	41405	43635	42319	38883	43613
Ubiquinone-1	27187	29645	22335	20960	20597	21133	23896	23815	22460	22539	31334	30351	24881	25921	28172	25628	23301	25626	24330	22476	26669	27781	19128	18529	21488	21738	21028	20024	23535	24477	20312	20852
Palmitoleic acid	406711	410019	273772	276930	283751	280801	261655	258935	425310	412263	306368	308477	278910	283498	269284	272486	287766	302988	204356	209771	209533	214584	214413	214829	312871	323092	243979	242881	209907	223659	203521	206717
Glycerophosphocholine	48722	46744	46570	46813	47627	48710	43915	46751	46501	48045	46617	47105	46447	43970	46202	44308	46866	50385	45799	48060	48267	48769	50189	50827	60148	60303	56994	53598	50762	53275	52992	52735
Alpha-Linolenic acid	25273	24505	22866	23033	23053	22277	22224	22472	20931	21996	21883	20547	22319	21098	21982	20642	23440	23544	24601	24621	25195	23008	23734	22991	23547	20287	20535	20249	22113	21748	20241	21314
C18:2	540657	531195	503825	488630	487740	483826	465610	467675	423445	422480	395960	379246	387952	373350	494830	478280	558188	552577	512998	514887	605389	606483	581409	578980	503093	503402	540107	542875	549122	541939	482601	474565
Guanosine	16506	14112	15258	15099	16207	15440	14638	15896	13627	13109	12452	13559	11786	12470	13139	12466	16128	18059	17118	15496	16613	16551	17087	17284	14211	13123	13643	12550	12571	13700	12204	12519
Argininosuccinic acid	10417	10377	12575	12523	9240	10375	8517	9101	11919	11873	12038	13306	12981	11674	13674	12755	10367	11751	11111	10058	10030	10351	9556	11047	11501	13151	11132	10886	11055	11397	11912	10522
9,10-Epoxyoctadecenoic acid	25363	25932	22221	22446	25062	22278	21668	24094	22868	23661	27856	26871	25938	24389	25532	24941	22260	22975	22703	22079	27038	25806	21591	23803	22254	21378	20108	20933	23685	23656	24232	24066
2-Phenylethanol glucuronide	15838	16889	10194	11720	8973	9169	10049	10564	9896	10305	20651	19443	15916	14787	14624	14205	10210	10346	10769	8982	15274	14239	8604	8545	9517	8733	8346	8650	14620	13877	8063	7587
All-trans-retinoic acid	22313	23210	17481	16367	16527	15715	101425	104015	14320	15029	27971	26573	25202	22866	24592	24414	21152	19493	25815	25361	21279	22216	16968	15790	14790	14614	13582	13066	21905	18905	15833	16050
Sphinganine	6525	5886	2449	2897	5735	5099	7097	7615	3481	3091	6898	6877	7147	7609	4116	4471	3462	3045	6589	6055	4820	4155	4081	4218	4732	4694	6128	6360	2749	3232	6094	6064
Eicosapentaenoic acid	35296	34694	31976	31693	30779	30836	73531	70668	26000	23033	30636	29163	27620	26830	28265	31037	33201	36682	37653	36529	37138	34944	35215	34495	33013	30762	31051	30716	34707	34242	31377	28150
N-Acetylaspartylglutamic acid	25373	25404	27089	24933	28218	28079	24472	22906	24828	25193	23956	21621	22083	20815	22781	21301	32239	31191	30018	32229	28489	28327	32978	32258	29887	29519	26301	24856	24101	24312	26742	23333
Arachidonic acid	367365	357333	317963	313708	304106	296116	303681	300332	224993	223707	201407	191248	197066	195084	324691	311355	359179	353473	321923	314650	437911	426381	381391	376256	320023	309345	370456	372751	386477	372274	281700	278245
8,11,14-Eicosatrienoic acid	105148	103817	95562	95127	96674	94488	92413	90918	68842	71634	65196	64950	64604	60989	92775	85606	101306	104389	97592	91203	120327	118082	104993	108462	95033	91849	105072	102641	106996	105416	88386	82622
Glutathione	1087258	1071388	1037556	1011819	1131945	1076689	1010854	998326	861814	849761	766364	756330	738675	714298	779279	753762	1204484	1199699	1107023	1069185	1129241	1105394	1199131	1187142	1276527	1229804	1021943	1034874	1041129	1018213	1032438	996286
13-L-Hydroperoxylinoleic acid	15851	15569	13766	13766	12299	13455	14586	13701	13315	13111	16947	16721	16006	14252	13775	14781	13270	12043	13939	13927	15084	16334	11208	11701	13043	11412	11750	11775	12710	13073	12441	12430
Arachidic acid	336201	318876	291023	285634	251273	236412	291887	278790	274958	269899	225951	218888	248005	236373	304318	292812	269846	272020	223480	218233	337579	319155	296854	289976	260386	252333	277435	276364	254450	249216	212309	205293
Leukotriene A4	8357	8915	5898	6784	5788	5979	19534	19404	5386	5627	10105	9675	9742	7985	8272	7535	6356	7363	8446	8347	8381	7818	5683	6283	6407	5903	5113	4889	7502	7879	6171	6571
CMP	10980	11124	11725	11162	11855	11254	10407	10349	8469	8782	8256	7534	7639	7744	8478	7079	11236	11752	10770	9914	11213	10199	12461	10908	10276	10704	9411	9676	9220	8642	9693	9778
UMP	8541	8295	6841	7044	9036	6982	7892	7322	8704	8346	7318	7414	5843	6638	6385	6384	9494	8041	7931	7914	8986	7496	8667	8168	8937	8344	7803	6842	6887	7366	7493	7621
cis-beta-D-Glucosyl-2-hydroxycinnamate	7754	9160	6032	5953	4444	4662	4112	5498	4081	4799	9919	8673	7527	7171	7583	6407	5167	5338	5263	5095	7048	6693	3044	3800	4708	4719	4998	4612	8327	7892	6203	5974
2,3-Epoxyaflatoxin B1	21726	9872	9742	9525	9281	9798	8322	8534	10617	10938	26303	10215	10364	10132	11106	9521	12215	10128	9930	9916	9677	19940	10783	10945	11718	11511	10163	11624	13246	10439	12500	10772
C22:6	40890	41039	37429	38103	35881	36072	35163	33751	26498	27172	23969	22587	24362	22870	33267	33587	45724	44192	41389	38968	51607	50270	44195	47043	39263	38068	40585	41498	41820	41115	31332	31631
11b-Hydroxyprogesterone	6386	5416	3806	4050	3515	3361	9856	10196	3463	3371	7712	6996	5672	6008	5637	5436	4842	5150	5805	4324	5918	5142	3306	2807	3645	3614	2886	3112	4894	5259	3279	3473
Leukotriene B4	9675	10514	9716	9751	7518	7301	25910	25469	10061	9495	14262	11742	12912	12658	12058	11505	11078	10743	14436	13818	9937	9708	7758	6866	7414	7033	22930	22183	10906	9990	7666	8519
Disaccharide	15954	15421	20179	19220	16490	15808	15668	16987	16105	15460	13733	11661	26752	25261	13259	13083	14954	16644	22122	20361	15810	15519	13987	15216	67976	66339	162920	155883	230988	225230	420139	397841
AMP	59249	59817	54177	51157	56682	55963	54702	54454	51254	48814	43408	40942	39720	38178	39922	41075	66546	66687	58034	59501	60215	59455	65838	62313	58049	56723	50858	49096	51597	49347	49655	50388
Prostaglandin E2	19792	20091	23300	22283	18214	17381	27950	28361	21368	21438	22856	22604	22126	22048	21212	20797	18699	18436	19836	18320	18910	19029	17842	16797	26192	24436	34751	33216	57871	56289	86775	81970
Cortisol	5440	4864	4396	3970	3925	3833	5064	5441	3742	3420	5581	5170	5336	5491	4841	4129	4063	4115	4403	4112	4581	4488	3697	3536	3761	3754	3285	3543	4605	3770	3579	3257
GMP	7424	7100	6290	6093	7725	7142	6520	6266	6399	6196	6308	5545	5632	5339	5321	5714	8101	8095	7712	7375	7707	7112	8385	8411	7999	7081	6695	6820	6807	6485	6487	6610
Orotidylic acid	3585	3207	3721	3280	3648	3885	3219	3245	2794	3039	2783	3044	2136	2879	2370	3198	4098	3996	3492	3198	3596	3761	4010	3810	4407	3789	3635	3845	4236	4286	5585	5173
Prostaglandin G2	12302	11510	10838	10208	8335	8267	15235	15317	8351	8475	13545	13485	11032	11500	11141	10425	8287	9183	8795	9212	11031	11037	6707	6654	7730	7657	6670	7190	10851	10403	7184	7242
1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid	10015	9577	5653	5839	3988	3881	5488	5354	3787	4179	10315	10837	7845	7539	7280	6912	5532	5718	5171	4902	8389	8882	3492	3015	4132	4169	3189	3510	7785	7096	3674	3526
Chenodeoxycholic acid	20024	19834	25447	25475	21789	21729	20133	20078	7942	8197	6147	6030	7306	7785	9689	9523	10745	10657	8756	8840	5797	5778	6094	5848	6244	5862	5919	6561	7623	6574	5095	4861
CDP	4875	4644	4332	5071	4929	5042	4741	4641	4074	4498	3556	3933	3809	3375	3610	3643	5861	6055	5408	4923	5632	5935	5850	6042	5710	4497	4902	4960	4984	5217	4727	5117
UDP	10968	10249	10463	10506	11227	11173	10226	9832	9607	9483	8727	7904	8571	7902	7976	8353	13002	12485	11830	11412	12948	11619	13221	12990	12466	11971	11413	11105	11325	10938	11110	10966
ADP	127619	118586	120973	116004	128218	123288	119330	115353	103608	103144	94790	89345	89284	88451	96171	92951	152391	147190	136618	133579	147290	143630	162026	154250	132481	127822	120069	117837	121500	115967	118871	117945
3 beta,7 alpha-Dihydroxy-5-cholestenoate	2818	3510	2396	3047	3066	3422	3453	2817	2557	2621	3095	2891	2948	3082	2980	3255	3020	2970	2738	2905	2906	2794	2169	2510	2533	2330	2311	2765	2684	3045	2024	2098
LPA(0:0/18:1(9Z))	8140	8316	8111	7347	7468	7871	7757	7607	5985	6185	6497	6857	6706	6871	6203	6623	9230	8926	8359	7967	8363	8686	8834	8436	6661	6009	6167	6614	6808	6434	6052	6245
GDP	13091	12554	11390	10828	12343	11532	11997	11535	11927	11851	9853	10035	9026	9125	9827	10129	14765	14449	12527	11983	13814	12961	14675	14745	12476	13054	12205	12097	12310	11720	12268	11543
CDP-ethanolamine	6930	6637	6694	5678	6740	6418	6343	6237	4583	4513	4120	4271	4133	3736	4133	4370	7331	7346	6609	6623	6718	7172	7678	6990	7286	6852	6226	5919	6389	5997	6283	5799
Estrone glucuronide	4502	4620	2905	3329	3376	3034	3022	3268	2693	2642	5131	4654	4551	4070	3874	3361	2966	2954	3228	2929	5000	4119	2634	2661	2507	2542	3019	2818	3635	3270	2238	2280
6-Dehydrotestosterone glucuronide	4188	4675	2578	2514	2057	2306	2996	2939	2432	2295	5089	4346	3521	3688	3437	3218	2494	2776	2466	2744	3710	3900	1684	1786	2349	2352	1846	1957	3890	3550	2365	2935
Testosterone glucuronide	4708	4629	2609	2693	1779	2020	3369	3611	2130	2313	5286	5318	3829	3527	3299	3768	2476	2406	2585	2378	4066	4690	1742	1624	2265	2262	1887	1882	3940	3574	2024	2015
Androsterone glucuronide	5225	5779	2883	3455	2347	2361	4734	4531	2318	2302	6911	6371	5407	4902	4702	4475	3335	3139	3465	3328	5824	5202	2380	2428	2485	2489	2392	2307	4189	4420	2155	2414
Cholesterol sulfate	17805	17466	16753	16313	17900	18442	17541	17393	24598	24092	21145	21729	22306	22553	23348	22556	17604	16660	16473	17193	15985	15906	18608	17819	19295	18738	19273	18652	17955	16586	17723	18402
Vitamin K1 2,3-epoxide	3168	3516	10512	10671	3700	3700	5705	5594	19743	19072	17380	16494	20786	19783	2913	3048	4000	4229	25303	24525	8864	8442	2819	3232	6307	6655	32840	31134	15507	15215	12283	12319
Retinoyl b-glucuronide	5323	4448	3855	3799	3936	3503	4529	4437	3040	3494	5765	5428	4609	4660	4431	4119	3955	3914	3682	3968	4751	5173	3266	3137	3570	3253	3207	3201	4518	4424	3824	3576
2-Methoxy-estradiol-17b 3-glucuronide	4994	5446	2687	2274	2208	2379	3105	2969	2127	2117	6182	5824	4235	4046	3498	3552	2927	2603	2819	2527	4919	4701	1790	2121	2192	2187	1945	1660	4235	3873	1948	1968
LysoPC(15:0)	133197	129204	124416	119220	117976	114786	122765	122223	91344	89485	78683	76779	79541	79091	103409	99950	146304	143318	129006	124234	166990	163796	159583	158096	107264	106721	125491	122432	119336	114474	100297	99797
CTP	4587	4624	4905	4579	4822	4464	4910	4707	4299	4353	3773	3782	3892	3736	4009	4004	5206	4913	4855	5041	5601	5356	5425	5725	5038	4478	4872	5039	4626	4616	4154	4616
UTP	7597	8060	8799	7957	8089	7559	7857	7541	8031	7366	7045	6812	6278	6035	7049	6636	9713	9153	9019	8919	9200	9283	10222	10075	9222	9064	8965	8492	8307	8639	8493	8638
LysoPC(16:0)	3816	3371	3401	3336	3219	3504	3837	3440	2709	2816	2754	2898	2996	2889	2775	2866	3680	3663	3688	3780	4150	3864	4430	3969	3020	2877	3639	3344	2961	3073	2841	2703
Pregnanediol-3-glucuronide	3005	3174	2159	2150	1922	2078	4012	3568	2443	1958	3647	3630	3201	3191	2851	3041	1974	2414	2408	2355	3241	2921	2049	1534	1750	2121	1970	1844	2500	2543	1864	1690
Triose	16191	15855	15177	14262	15960	14876	14787	14771	11010	10713	11409	11397	10582	9951	10108	9825	16243	15902	15098	15084	15925	15588	16677	16299	14617	14485	13546	13274	14195	13166	14000	13700
ATP	132122	127859	128219	119754	136738	133950	127846	125965	112307	110494	103988	101677	99569	94497	105552	99307	164188	159753	154581	150242	159690	154637	173808	168151	136221	137189	136417	129142	128911	125698	133086	128812
LysoPC(17:0)	25369	23493	24268	22223	24654	23333	24635	24653	18101	17358	15962	16162	16994	17036	17346	17244	27717	26638	27234	26858	30899	29586	29961	29987	20052	20961	20987	21390	22063	21552	21447	20220
GTP	10410	9817	9900	9481	10295	10263	9974	9932	9513	9404	8228	7825	8236	7503	8830	8800	11624	11152	11252	10363	12374	11415	12946	12645	10105	10809	10498	10274	10333	9918	9695	9556
C16 Cer	62166	59507	56508	54854	36782	35255	52285	49078	72652	71680	44133	41835	59656	58367	92332	87308	65836	63587	48339	44176	78066	75604	67999	66117	91207	87007	91595	87384	68846	64987	56623	53459
Cholesterol glucuronide	2839	2677	2634	2632	2899	2552	3043	3118	2979	2450	2650	2794	2559	2462	2638	2248	3184	2997	2537	2559	3041	2627	2566	2565	2833	2965	2557	2459	2717	3145	2133	2264
C18:1 Cer	2839	2651	2918	2681	2898	3026	3141	2674	3294	3491	2792	2889	2616	2944	3511	3538	3732	3284	3259	3022	3456	3396	4218	3963	4313	4384	4187	4307	3803	3249	3875	3502
dTDP-hexose	2995	3371	2928	2900	3329	3422	3299	3172	2301	2679	2227	2450	2164	2444	2399	2282	3571	3127	3239	3245	3085	3124	3784	3635	3844	3660	3316	3596	3400	3324	3873	3663
C18 Cer	7387	7199	7079	6612	5013	4817	6519	6247	7553	6950	5117	4989	6426	6515	8604	8280	8263	7567	6451	5695	9040	8643	7753	7545	9217	9076	8270	8620	7182	6703	6908	6490
UDP-hexose	8411	7451	7301	7495	7772	7703	7994	7408	6289	6296	5290	5617	5417	5375	5334	4897	8747	8527	8193	8080	8288	8089	8427	8700	8178	7809	7754	7101	7095	7034	8076	7610
Deoxycholic acid 3-glucuronide	2893	3160	1729	1731	1348	1186	3295	3309	1325	1492	3607	3573	2772	2887	2652	2661	1862	1858	2131	1995	2942	2694	1435	1405	1426	1425	1400	1384	2491	2437	1587	1641
Uridine diphosphate glucuronic acid	2615	2774	3039	2812	2711	2857	2846	2866	2745	2873	2545	2553	2441	2526	2532	2461	3369	2830	2835	3029	3100	2993	3316	3175	3265	2803	3081	2878	2940	2708	3070	3098
GDP-L-fucose	2200	2265	2365	2125	2770	2373	2437	2335	1955	1788	1787	1812	1920	1808	1898	1701	2473	2450	2394	2269	2532	2484	2243	2482	2388	2448	2486	2447	2403	2108	2109	2370
C20 Cer	5961	5826	5808	5426	3934	3830	6081	5481	5638	4985	4188	4023	5113	4732	6783	6266	6545	6113	5784	5275	7509	7135	7043	6328	7331	6709	6545	6677	5859	4938	5140	5253
UDP-acetyl-hexosamine	25085	24912	25485	24495	28331	26490	26528	25004	20522	19729	19350	18508	17792	17439	18275	17318	28571	29143	28206	27356	27034	26318	30124	28608	30259	30337	27563	27638	26734	24979	28532	27366
Oxidized glutathione	8254	8035	8066	8213	9500	8655	8256	7992	9879	9870	9092	9106	8676	8743	9428	8846	9627	8997	9715	9338	9019	8931	10875	9742	11354	10216	10450	10951	10789	9881	11050	11353
Stachyose	3085	3256	2724	2665	2984	2720	2667	2567	2411	2385	2258	2456	2645	2237	2350	2230	4080	3949	4173	3856	4036	3987	3636	4453	3124	3313	3218	2859	2723	2865	2950	2948
CE(19:0)	1845	1902	1642	1488	1325	1286	1510	1542	1738	1638	1273	1152	1536	1496	1799	1828	1558	1637	1543	1564	2001	1801	1900	1819	2017	1709	1885	1845	1808	1729	1844	1601
PA(16:0/18:1(11Z))	5901	5885	5491	5711	5547	4933	5734	5891	5918	5719	5045	4770	5537	5566	5784	5746	6347	5942	6143	5744	7086	6630	6734	6412	5776	5780	6333	6302	5440	5062	4942	5012
PE(14:0/P-18:0)	4583	4373	4214	4196	3261	3031	4136	4120	4874	4882	3410	3452	4462	4321	5520	5162	4841	4347	4142	4011	4953	5104	4423	4488	4247	4852	5159	4448	4123	3926	3635	3639
PE(14:0/18:2(9Z,12Z))	6126	5853	2480	2788	2299	2495	2487	2701	7762	6439	3927	3968	3471	3433	2884	3130	4544	4419	2465	2435	2020	2406	2028	1869	4095	4114	3672	3480	2156	2855	2365	2236
PC(14:0/15:0)	5456	5621	5415	4787	3371	3765	5072	4423	5373	5102	3778	3805	5108	4956	5754	5591	5503	4997	4267	4277	6159	6447	5750	5191	5356	5637	6244	5778	5342	5231	4371	4096
Glucosylceramide (d18:1/16:0)	4642	4273	4482	4405	3514	3294	4205	3924	5204	5187	4013	3718	4957	4989	4814	4644	4768	4514	5516	5385	5390	5167	5304	5029	5396	5635	7734	7201	5188	5465	4899	4426
PE(14:0/20:3(5Z,8Z,11Z))	3819	3854	3442	3393	3168	3213	3646	3445	3549	3609	3212	3107	3684	3329	3130	3511	3816	3928	3708	3504	3971	3404	3572	3780	3532	3614	3762	3821	3573	3585	3992	3668
PC(14:1(9Z)/P-18:1(11Z))	3572	3438	4159	3694	3350	3409	3773	3279	5973	5722	4694	4370	6072	6442	3133	3054	3770	4149	6852	7229	4183	4521	4018	3538	4386	4643	8407	8841	5142	5353	4696	4689
PC(14:0/P-18:1(11Z))	6937	7553	6811	7188	5868	6198	6687	6590	7488	7098	6004	5694	6813	6683	7534	6944	7498	7773	6699	7214	8187	7977	8133	8064	7991	7698	9048	8724	7393	6822	6843	6438
PE(18:3(6Z,9Z,12Z)/P-18:1(11Z))	370767	359987	369093	353079	364122	347535	356992	350475	334468	330961	289664	279732	282437	274907	285543	276557	435218	428382	414391	397900	414783	402669	475601	463746	415455	409758	409519	398976	362068	350036	383382	376194
PC(14:0/18:2(9Z,12Z))	5382	5481	6092	5956	4799	4944	5353	5391	8268	7626	6054	5828	8034	7696	4979	4912	5643	5884	7946	7286	6461	6219	5580	5762	5748	6020	9944	9161	8131	7372	6133	5844
PC(14:0/18:1(11Z))	5394	5645	5476	5663	4710	5036	5652	5442	6016	6391	4914	5069	5399	5996	5980	5952	5692	5487	5355	5271	6159	6421	5906	6229	5537	6161	6652	6393	6275	5711	5453	5127
PE(14:0/22:5(4Z,7Z,10Z,13Z,16Z))	6523	6454	5546	5418	5055	5231	5287	5375	7043	6463	4869	4710	4946	4937	5766	5524	6634	6530	5421	5161	6032	6027	5373	5940	6573	6688	7032	6459	5590	6073	5431	5723
PC(18:4(6Z,9Z,12Z,15Z)/P-16:0)	35100	33881	35980	34906	33192	32473	34754	33185	32664	32057	25793	25882	27380	27258	29997	29020	41861	41186	37856	36686	41541	40390	46106	45827	43293	41988	44198	43438	36930	34837	35881	35360
PC(15:0/18:4(6Z,9Z,12Z,15Z))	46685	44147	41667	42169	42800	40356	41385	42365	47354	46593	39626	39376	40463	39590	41577	41658	47421	48040	43389	43149	47655	47018	51049	50320	48337	46725	47653	48098	42100	41517	42011	41787
PC(15:0/18:3(6Z,9Z,12Z))	93283	90122	91430	88927	92887	89083	92757	92119	87011	84778	79941	78670	79121	77763	81734	77912	106724	102040	101251	98297	102889	98127	109421	106122	105856	102884	104066	101664	95682	96081	102694	101343
PC(14:0/20:3(5Z,8Z,11Z))	6318	6467	6386	6036	5169	5248	5983	6383	5877	5578	4848	4762	5473	5317	6138	5947	6800	6244	5874	6375	7305	7525	7204	6688	6817	6826	7798	7210	6489	6684	6934	6599
PC(14:0/20:2(11Z,14Z))	5320	5389	5378	5087	5133	4739	5200	5197	4916	4798	4650	4825	4814	4928	4982	4910	6123	5676	6029	5585	6102	5809	6093	5841	5883	5924	6594	5764	5921	5840	5801	6292
PE(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	18358	17977	16498	15997	15487	15413	16321	16888	18097	16486	14511	14380	14244	14332	15817	15206	18675	18289	16814	16024	18575	18540	18531	19422	18035	17351	19586	18337	16229	15833	15219	15838
3-O-Sulfogalactosylceramide (d18:1/16:0)	13771	13664	13007	12958	10409	10662	12472	12907	10954	11438	8329	8457	9628	9834	12432	11521	13716	13273	11374	10520	15102	15879	14522	14175	13875	14384	15909	15796	12596	12090	10998	10636
PC(14:1(9Z)/22:2(13Z,16Z))	4517	4457	4621	4462	4538	4261	4280	4723	4314	4255	4124	3452	4020	4299	4333	3918	4561	4789	4726	4593	4569	4770	5170	5322	4846	4988	4961	4777	4306	5055	4725	4896
PC(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	37442	37138	35217	35310	32200	31191	35308	35118	33962	33495	27511	27013	29642	28251	34183	33707	42601	41471	37222	35995	45546	44000	42599	42271	38458	37636	42579	40580	35354	34336	32833	33235
3-O-Sulfogalactosylceramide (d18:1/18:0)	9770	10066	9625	9425	9513	8885	9650	9981	9143	9541	8387	8195	8635	8683	9350	9180	9909	10365	9855	9439	10540	10880	10552	10830	10762	10591	11002	10936	10289	10349	10120	9830
PC(22:0/P-18:1(11Z))	4463	4179	4008	4103	3223	3111	3793	3834	4249	4083	3242	3282	3334	3698	4351	4210	4045	4371	3690	3455	4637	4655	4275	4435	3978	4085	4081	4385	3586	3757	3384	3352
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	quantitated m/z	formula	ion	HMDB	KEGG
Ethylene glycol	61.0291	C2H6O2	-H(-)	HMDB32262	C01380
Butynal	67.0187	C4H4O	-H(-)	HMDB13785	C00089
Propenoic acid C3:1	71.0138	C3H4O2	-H(-)	HMDB01167	C00546
Glyoxylic acid	72.993	C2H2O3	-H(-)	HMDB00119	C00048
C3:0 (Propionic acid)	73.0292	C3H6O2	-H(-)	HMDB00237; HMDB06458	C00163; C00937
Glycine	74.0246	C2H5NO2	-H(-)	HMDB00123	C00037
Glycolate	75.0087	C2H4O3	-H(-)	HMDB00115	C00160
Pyruvate	87.0085	C3H4O3	-H(-)	HMDB00243; HMDB11111	C00022; C00222
C4:0 (Butyric acid)	87.045	C4H8O2	-H(-)	HMDB00039	C00246
Alanine	88.0403	C3H7NO2	-H(-)	HMDB00056; HMDB00161; HMDB00271	C00041; C00099; C00213
Lactate	89.0243	C3H6O3	-H(-)	HMDB00190; HMDB00700; HMDB01311; HMDB01882	C00184; C00186; C00256; C01013
Valerolactone	99.045	C5H8O2	-H(-)	HMDB29599	C12518
Oxobutanoic acid	101.0243	C4H6O3	-H(-)	HMDB00005; HMDB00060; HMDB01172; HMDB01259; HMDB02217	C00109; C00164; C00232; C00349; C06002
Aminobutanoic acid (ABA)	102.0559	C4H9NO2	-H(-)	HMDB00092; HMDB00112; HMDB00452; HMDB02166; HMDB02299	C00334; C01026; C01205; C02356; C03284
Hydroxybutanoic acid	103.0397	C4H8O3	-H(-)	HMDB00008; HMDB00011; HMDB00023; HMDB00357	C01089; C05984; C06001
Serine	104.0351	C3H7NO3	-H(-)	HMDB00187; HMDB03406	C00065; C00740
D-Glyceric acid	105.0191	C3H6O4	-H(-)	HMDB00139	C00258
Hypotaurine	108.0125	C2H7NO2S	-H(-)	HMDB00965	C00519
Catechol	109.0294	C6H6O2	-H(-)	HMDB02434	C00530
N-Acetylimidazole	109.0407	C5H6N2O	-H(-)	HMDB03905	C05130
Uracil	111.0193	C4H4N2O2	-H(-)	HMDB00300	C00106
Pyrroline carboxylic acid	112.0405	C5H7NO2	-H(-)	HMDB06875	C03564
Dihydrouracil	113.0355	C4H6N2O2	-H(-)	HMDB00076; HMDB60245	C00429; C02512
Proline	114.0561	C5H9NO2	-H(-)	HMDB00162; HMDB03411; HMDB12880	C00148; C00763; C18170
Fumarate	115.0038	C4H4O4	-H(-)	HMDB00134	C00122
Ketovaline	115.04	C5H8O3	-H(-)	HMDB00019	C00141
Aspartate semialdehyde	116.0353	C4H7NO3	-H(-)	HMDB06454	C03508
Valine; Betaine	116.0719	C5H11NO2	-H(-)	HMDB00043; HMDB00883	C00183; C00719
Succinate	117.0193	C4H6O4	-H(-)	HMDB00202; HMDB00254	C00042; C02170
Threonine	118.051	C4H9NO3	-H(-)	HMDB00167	C00188
Mercaptopyruvic acid	118.9804	C3H4O3S	-H(-)	HMDB01368	C00957
Phenylacetaldehyde	119.0502	C8H8O	-H(-)	HMDB06236	C00601
Benzoate	121.0295	C7H6O2	-H(-)	HMDB01870	C00180
Nicotinamide	121.0406	C6H6N2O	-H(-)	HMDB01406	C00153
Taurine	124.0073	C2H7NO3S	-H(-)	HMDB00251	C00245
Thymine	125.0348	C5H6N2O2	-H(-)	HMDB00262; HMDB02024	C00178; C02835
Oxoproline	128.0352	C5H7NO3	-H(-)	HMDB00267; HMDB01369; HMDB02234	C01879; C04281; C04282
Itaconate	129.0193	C5H6O4	-H(-)	HMDB02092	C00490
4-Methyl-2-oxopentanoate	129.0555	C6H10O3	-H(-)	HMDB00695; HMDB12882	C00233; C06102
5-Aminolevulinic acid	130.051	C5H9NO3	-H(-)	HMDB00725; HMDB01149; HMDB02104; HMDB06272; HMDB59659; HMDB60460	C00430; C01110; C01157; C01165; C03440; C05147
(Iso)Leucine	130.0873	C6H13NO2	-H(-)	HMDB00172; HMDB00687	C00123; C00407
Asparagine	131.0461	C4H8N2O3	-H(-)	HMDB00026; HMDB00168	C00152; C02642
D-2-Hydroxyisocaproate	131.0717	C6H12O3	-H(-)	HMDB12843	C06103
Ornithine	131.0824	C5H12N2O2	-H(-)	HMDB00214; HMDB03374	C00077; C00515
Aspartate	132.0302	C4H7NO4	-H(-)	HMDB00191; HMDB06483	C00049; C00402
Malate	133.0142	C4H6O5	-H(-)	HMDB00156	C00149
Deoxyribose	133.0505	C5H10O4	-H(-)	HMDB03224	C01801
Hypoxanthine	135.0304	C5H4N4O	-H(-)	HMDB00157	C00262
Phenyl acetate	135.0451	C8H8O2	-H(-)	HMDB00209; HMDB03767	C03765; C07086
Carbamoyl phosphate	139.9758	CH4NO5P	-H(-)	HMDB01096	C00169
Ethanolamine phosphate	140.0118	C2H8NO4P	-H(-)	HMDB00224	C00346
Cycloheptanecarboxylic acid	141.0921	C8H14O2	-H(-)	HMDB13897	C16648
Octanoic acid	143.1079	C8H16O2	-H(-)	HMDB00482; HMDB01877	C06423; C07185
4-Acetamidobutanoate	144.0665	C6H11NO3	-H(-)	HMDB03681; HMDB59595	C02946; C04076
Glutamine	145.0619	C5H10N2O3	-H(-)	HMDB00641; HMDB03423	C00064; C00819
Lysine	145.0981	C6H14N2O2	-H(-)	HMDB00182	C00047
Indole-5,6-quinone	146.0256	C8H5NO2	-H(-)	HMDB06779	C05579
Glutamate	146.046	C5H9NO4	-H(-)	HMDB00148; HMDB03339; HMDB06556	C00025; C00217; C05938
Hydroxyglutarate	147.0299	C5H8O5	-H(-)	HMDB11676; HMDB59655	C02266; C02630
Mevalonate	147.0662	C6H12O4	-H(-)	HMDB00227; HMDB59629	C00418
Methionine	148.0442	C5H11NO2S	-H(-)	HMDB00696	C00073
Pentose	149.0457	C5H10O5	-H(-)	HMDB00098; HMDB00283; HMDB00646; HMDB00751; HMDB01644; HMDB03371	C00121; C00181; C00259; C00310; C00312
4-Coumaryl alcohol	149.0608	C9H10O2	-H(-)	HMDB03654	C02646
Perillyl aldehyde	149.0972	C10H14O	-H(-)	HMDB03647	C02576
Xanthine	151.0262	C5H4N4O2	-H(-)	HMDB00292	C00385
p-Hydroxyphenylacetic acid	151.0403	C8H8O3	-H(-)	HMDB00020; HMDB00669; HMDB03791	C00642; C04043; C05852
3-Hydroxyanthranilic acid	152.034	C7H7NO3	-H(-)	HMDB01476	C00632
Histidine	154.0624	C6H9N3O2	-H(-)	HMDB00177	C00135
Indoleacetaldehyde	158.0605	C10H9NO	-H(-)	HMDB01190	C00637
Propylhydroxypentanoic acid	159.1027	C8H16O3	-H(-)	HMDB13898; HMDB13899; HMDB13900	C16649; C16650; C16651
4,6-Dihydroxyquinoline	160.0398	C9H7NO2	-H(-)	HMDB04077	C05639
Aminoadipate	160.0617	C6H11NO4	-H(-)	HMDB00510	C00956
Coumarate	163.0382	C9H8O3	-H(-)	HMDB00205; HMDB12225; HMDB41592	C00166; C02763; C05838
Deoxyhexose	163.0612	C6H12O5	-H(-)	HMDB00174	C01019
Phenylalanine	164.0717	C9H11NO2	-H(-)	HMDB00159	C00079
C10:3	165.0919	C10H14O2	-H(-)	HMDB04586	C11924
Pyridoxal	166.0505	C8H9NO3	-H(-)	HMDB01545	C00250
Urate	167.0208	C5H4N4O3	-H(-)	HMDB00289	C00366
Cysteic acid	167.9975	C3H7NO5S	-H(-)	HMDB02757	C00506
3,4-Dihydroxyphenylglycol	169.0499	C8H10O4	-H(-)	HMDB00318	C05576
Decanoic acid (FA10:0)	171.1389	C10H20O2	-H(-)	HMDB00511	C01571
Aconitate	173.0088	C6H6O6	-H(-)	HMDB00072	C00417
Arginine	173.1042	C6H14N4O2	-H(-)	HMDB00517; HMDB03416	C00062; C00792
Acetyl-Asp	174.0405	C6H9NO5	-H(-)	HMDB00812; HMDB03470	C01042; C01045
Citrulline	174.088	C6H13N3O3	-H(-)	HMDB00904	C00327
Hexuronic acid; Ascorbate	175.0243	C6H8O6	-H(-)	HMDB00044; HMDB06355	C00072; C02670
Cys-Gly	177.0329	C5H10N2O3S	-H(-)	HMDB00078	C01419
Hexosamine	178.0711	C6H13NO5	-H(-)	HMDB01514	C00329
Hexose	179.0559	C6H12O6	-H(-)	HMDB00122; HMDB00143; HMDB00169; HMDB00211; HMDB00516; HMDB00660; HMDB03345	C00031; C00137; C00159; C00221; C00267; C00984; C02336
Tyrosine	180.0665	C9H11NO3	-H(-)	HMDB00158	C00082
7-Methyl-2-hydroxy-6-oxoocta-2,4-dienoate	183.0661	C9H12O4	-H(-)	HMDB01490	C05594
Phosphoserine	184.0017	C3H8NO6P	-H(-)	HMDB00272; HMDB01721	C01005
Acetyl-Glu	188.056	C7H11NO5	-H(-)	HMDB01138	C00624
Oxalosuccinic acid	189.0046	C6H6O7	-H(-)	HMDB03974	C05379
C15:5	189.092	C12H14O2	-H(-)	HMDB32488	C03885
5-Hydroxyindoleacetic acid	190.0524	C10H9NO3	-H(-)	HMDB00763; HMDB60400	C05635; C16596
(Iso)Citrate	191.0196	C6H8O7	-H(-)	HMDB00094; HMDB00193	C00158; C00311
Phenylacetylglycine	192.0666	C10H11NO3	-H(-)	HMDB00821; HMDB11723; HMDB60366; HMDB60389	C01586; C05598; C16587; C16595
Methyl-Tyr	194.0822	C10H13NO3	-H(-)	HMDB60351	C16586
Hexonic acid	195.0511	C6H12O7	-H(-)	HMDB00625; HMDB03290	C00257; C00800
Vanillylmandelic acid	197.0466	C9H10O5	-H(-)	HMDB00291	C05584
Dodecanoic acid (FA12:0)	199.1704	C12H24O2	-H(-)	HMDB00638	C02679
L-Acetylcarnitine	202.1087	C9H17NO4	-H(-)	HMDB00201	C02571
Tryptophan	203.0825	C11H12N2O2	-H(-)	HMDB00929	C00078
Lipoamide	204.0525	C8H15NOS2	-H(-)	HMDB00962	C00248
Phosphocreatine	210.0289	C4H10N3O5P	-H(-)	HMDB01511	C02305
Glycerylphosphorylethanolamine	214.0487	C5H14NO6P	-H(-)	HMDB00114	C01233
5-L-Glutamyl-L-alanine	217.0831	C8H14N2O5	-H(-)	HMDB06248	C03740
Pantothenic acid	218.1034	C9H17NO5	-H(-)	HMDB00210	C00864
Oxitriptan	219.0788	C11H12N2O3	-H(-)	HMDB15571	C00643
N-Acetylgalactosamine	220.083	C8H15NO6	-H(-)	HMDB00212; HMDB00215; HMDB01129	C00140; C00645; C01074
L-Cystathionine	221.0602	C7H14N2O4S	-H(-)	HMDB00099	C02291
C14:0	227.2016	C14H28O2	-H(-)	HMDB00806	C06424
Dyspropterin	236.0785	C9H11N5O3	-H(-)	HMDB01195	C03684
Palmitaldehyde	239.2381	C16H32O	-H(-)	HMDB01551	C00517
Uridine	243.0626	C9H12N2O6	-H(-)	HMDB00296; HMDB00767	C00299; C02067
Ubiquinone-1	249.1139	C14H18O4	-H(-)	HMDB02012	C00399
Palmitoleic acid	253.2177	C16H30O2	-H(-)	HMDB03229	C08362
Glycerophosphocholine	256.0949	C8H20NO6P	-H(-)	HMDB00086	C00670
Alpha-Linolenic acid	277.2175	C18H30O2	-H(-)	HMDB01388; HMDB03073	C06426; C06427
C18:2	279.2336	C18H32O2	-H(-)	HMDB00673	C01595
Guanosine	282.085	C10H13N5O5	-H(-)	HMDB00133	C00387
Argininosuccinic acid	289.1146	C10H18N4O6	-H(-)	HMDB00052	C03406
9,10-Epoxyoctadecenoic acid	295.228	C18H32O3	-H(-)	HMDB04701; HMDB04702	C14825; C14826
2-Phenylethanol glucuronide	297.0986	C14H18O7	-H(-)	HMDB10350	C03033
All-trans-retinoic acid	299.202	C20H28O2	-H(-)	HMDB01852; HMDB02369; HMDB12874	C00777; C15493
Sphinganine	300.2907	C18H39NO2	-H(-)	HMDB00269	C00836
Eicosapentaenoic acid	301.2176	C20H30O2	-H(-)	HMDB01999; HMDB03598	C02075; C06428
N-Acetylaspartylglutamic acid	303.0842	C11H16N2O8	-H(-)	HMDB01067	C12270
Arachidonic acid	303.2333	C20H32O2	-H(-)	HMDB01043	C00219
8,11,14-Eicosatrienoic acid	305.2487	C20H34O2	-H(-)	HMDB02925	C03242
Glutathione	306.077	C10H17N3O6S	-H(-)	HMDB00125	C00051
13-L-Hydroperoxylinoleic acid	311.2232	C18H32O4	-H(-)	HMDB03871	C04717
Arachidic acid	311.2958	C20H40O2	-H(-)	HMDB02212	C06425
Leukotriene A4	317.2131	C20H30O3	-H(-)	HMDB01337	C00909
CMP	322.045	C9H14N3O8P	-H(-)	HMDB00095	C00055
UMP	323.0281	C9H13N2O9P	-H(-)	HMDB00288; HMDB01271	C00105; C01168
cis-beta-D-Glucosyl-2-hydroxycinnamate	325.0934	C15H18O8	-H(-)	HMDB60077	C05839
2,3-Epoxyaflatoxin B1	327.0508	C17H12O7	-H(-)	HMDB06558; HMDB30479	C16756; C19586
C22:6	327.2331	C22H32O2	-H(-)	HMDB02183	C06429
11b-Hydroxyprogesterone	331.1913	C20H28O4	-H(-)	HMDB04031	C05498
Leukotriene B4	335.2246	C20H32O4	-H(-)	HMDB01085; HMDB01193; HMDB04243; HMDB04244; HMDB04692; HMDB04693; HMDB04699; HMDB05050; HMDB05089; HMDB11135	C02165; C04853; C05356; C05965; C05966; C14781; C14812; C14813; C14823
Disaccharide	341.1093	C12H22O11	-H(-)	HMDB00048; HMDB00163; HMDB00186; HMDB00258; HMDB00975; HMDB02923; HMDB05826; HMDB06792	C00089; C00208; C00243; C00252; C01083; C01235; C05400; C05402
AMP	346.0561	C10H14N5O7P	-H(-)	HMDB00045; HMDB01044	C00020; C00362
Prostaglandin E2	351.2185	C20H32O5	-H(-)	HMDB01220; HMDB01335; HMDB01381; HMDB01403; HMDB01452; HMDB01509	C00427; C00584; C00696; C01312; C02198; C04853
Cortisol	361.2034	C21H30O5	-H(-)	HMDB00063; HMDB00319; HMDB06758; HMDB14879	C00735; C01124; C05469
GMP	362.0513	C10H14N5O8P	-H(-)	HMDB01397; HMDB59639	C00144; C18239
Orotidylic acid	367.0192	C10H13N2O11P	-H(-)	HMDB00218	C01103
Prostaglandin G2	367.2132	C20H32O6	-H(-)	HMDB03235	C05956
1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid	381.1554	C19H26O8	-H(-)	HMDB10343	C03033
Chenodeoxycholic acid	391.2862	C24H40O4	-H(-)	HMDB00518	C02528
CDP	402.0103	C9H15N3O11P2	-H(-)	HMDB01546	C00112
UDP	402.995	C9H14N2O12P2	-H(-)	HMDB00295	C00015
ADP	426.0224	C10H15N5O10P2	-H(-)	HMDB00061; HMDB00960; HMDB01341	C00008; C00054; C00361
3 beta,7 alpha-Dihydroxy-5-cholestenoate	431.317	C27H44O4	-H(-)	HMDB12454	C17335
LPA(0:0/18:1(9Z))	435.2513	C21H41O7P	-H(-)	HMDB07851; HMDB07855	C00416
GDP	442.0173	C10H15N5O11P2	-H(-)	HMDB01201	C00035
CDP-ethanolamine	445.0534	C11H20N4O11P2	-H(-)	HMDB01564	C00570
Estrone glucuronide	445.1865	C24H30O8	-H(-)	HMDB04483	C11133
6-Dehydrotestosterone glucuronide	461.216	C25H34O8	-H(-)	HMDB10337	C03033
Testosterone glucuronide	463.2333	C25H36O8	-H(-)	HMDB03193; HMDB10327	C03033; C11134
Androsterone glucuronide	465.2494	C25H38O8	-H(-)	HMDB02829; HMDB04484	C11135; C11136
Cholesterol sulfate	465.304	C27H46O4S	-H(-)	HMDB00653	C18043
Vitamin K1 2,3-epoxide	465.3372	C31H46O3	-H(-)	HMDB02972	C05849
Retinoyl b-glucuronide	475.233	C26H36O8	-H(-)	HMDB03141	C11061
2-Methoxy-estradiol-17b 3-glucuronide	477.2121	C25H34O9	-H(-)	HMDB06765	C11131
LysoPC(15:0)	480.3097	C23H48NO7P	-H(-)	HMDB10381	C04230
CTP	481.9766	C9H16N3O14P3	-H(-)	HMDB00082	C00063
UTP	482.9617	C9H15N2O15P3	-H(-)	HMDB00285	C00075
LysoPC(16:0)	494.324	C24H50NO7P	-H(-)	HMDB10382	C04230
Pregnanediol-3-glucuronide	495.2975	C27H44O8	-H(-)	HMDB10318	C03033
Triose	503.162	C18H32O16	-H(-)	HMDB03213; HMDB06857; HMDB60468	C00492; C00721; C05404
ATP	505.9886	C10H16N5O13P3	-H(-)	HMDB00538; HMDB01440	C00002; C00286
LysoPC(17:0)	508.3404	C25H52NO7P	-H(-)	HMDB12108	C04230
GTP	521.9833	C10H16N5O14P3	-H(-)	HMDB01273	C00044
C16 Cer	536.5047	C34H67NO3	-H(-)	HMDB04949	C00195
Cholesterol glucuronide	561.3799	C33H54O7	-H(-)	HMDB10330	C03033
C18:1 Cer	562.5197	C36H69NO3	-H(-)	HMDB04948	C00195
dTDP-hexose	563.0678	C16H26N2O16P2	-H(-)	HMDB01328; HMDB06876	C00842; C02097
C18 Cer	564.5355	C36H71NO3	-H(-)	HMDB04950	C00195
UDP-hexose	565.0473	C15H24N2O17P2	-H(-)	HMDB00286; HMDB00302	C00029; C00052
Deoxycholic acid 3-glucuronide	567.3169	C30H48O10	-H(-)	HMDB02596	C03033
Uridine diphosphate glucuronic acid	579.0268	C15H22N2O18P2	-H(-)	HMDB00935	C00167
GDP-L-fucose	588.0744	C16H25N5O15P2	-H(-)	HMDB01095	C00325
C20 Cer	592.5667	C38H75NO3	-H(-)	HMDB04951	C00195
UDP-acetyl-hexosamine	606.0738	C17H27N3O17P2	-H(-)	HMDB00290; HMDB00304	C00043; C00203
Oxidized glutathione	611.1441	C20H32N6O12S2	-H(-)	HMDB03337	C00127
Stachyose	665.2142	C24H42O21	-H(-)	HMDB03553	C01613
CE(19:0)	665.6251	C46H82O2	-H(-)	HMDB06738	C02530
PA(16:0/18:1(11Z))	673.4807	C37H71O8P	-H(-)	HMDB07858; HMDB07859	C00416
PE(14:0/P-18:0)	674.513	C37H74NO7P	-H(-)	HMDB08851; HMDB08949; HMDB11158	C00350; C04756
PE(14:0/18:2(9Z,12Z))	686.4758	C37H70NO8P	-H(-)	HMDB08829; HMDB08860; HMDB08861; HMDB08957; HMDB09020; HMDB09053; HMDB09085	C00350
PC(14:0/15:0)	690.506	C37H74NO8P	-H(-)	HMDB07868; HMDB07932; HMDB08826; HMDB08923; HMDB08986	C00157; C00350
Glucosylceramide (d18:1/16:0)	698.5562	C40H77NO8	-H(-)	HMDB04971; HMDB10708	C01190; C02686
PE(14:0/20:3(5Z,8Z,11Z))	712.4914	C39H72NO8P	-H(-)	HMDB08836; HMDB08837; HMDB08868; HMDB08929; HMDB08930; HMDB08961; HMDB09089; HMDB09121; HMDB09154; HMDB09284; HMDB09316; HMDB09349	C00350
PC(14:1(9Z)/P-18:1(11Z))	712.5288	C40H76NO7P	-H(-)	HMDB07930; HMDB07931	C00157
PC(14:0/P-18:1(11Z))	714.5436	C40H78NO7P	-H(-)	HMDB07897; HMDB07898; HMDB07929; HMDB08027	C00157
PE(18:3(6Z,9Z,12Z)/P-18:1(11Z))	722.5122	C41H74NO7P	-H(-)	HMDB09149; HMDB09150; HMDB09182; HMDB09183; HMDB09214; HMDB09411; HMDB09444	C00350
PC(14:0/18:2(9Z,12Z))	728.5232	C40H76NO8P	-H(-)	HMDB07874; HMDB07905; HMDB07906; HMDB08002; HMDB08065; HMDB08098; HMDB08130; HMDB08901; HMDB09285	C00157; C00350
PC(14:0/18:1(11Z))	730.5396	C40H78NO8P	-H(-)	HMDB07872; HMDB07873; HMDB07904; HMDB07969; HMDB08001; HMDB08032; HMDB08064; HMDB08097; HMDB08900; HMDB09252	C00157; C00350
PE(14:0/22:5(4Z,7Z,10Z,13Z,16Z))	736.4917	C41H72NO8P	-H(-)	HMDB08845; HMDB08846; HMDB08877; HMDB08939; HMDB08970; HMDB08971; HMDB09030; HMDB09063; HMDB09094; HMDB09095; HMDB09126; HMDB09159; HMDB09190; HMDB09191; HMDB09386; HMDB09419; HMDB09451; HMDB09581; HMDB09613; HMDB09646	C00350
PC(18:4(6Z,9Z,12Z,15Z)/P-16:0)	736.5283	C42H76NO7P	-H(-)	HMDB08258	C00157
PC(15:0/18:4(6Z,9Z,12Z,15Z))	738.5069	C41H74NO8P	-H(-)	HMDB07943; HMDB08231; HMDB08844; HMDB08937; HMDB08938; HMDB08968; HMDB08997; HMDB09028; HMDB09029; HMDB09061; HMDB09062; HMDB09093; HMDB09124; HMDB09125; HMDB09157; HMDB09158; HMDB09189; HMDB09320; HMDB09353; HMDB09385; HMDB09418; HMDB09580	C00157; C00350
PC(15:0/18:3(6Z,9Z,12Z))	740.5226	C41H76NO8P	-H(-)	HMDB07941; HMDB07942; HMDB08165; HMDB08198; HMDB08876; HMDB08935; HMDB08936; HMDB08967; HMDB08995; HMDB08996; HMDB09027; HMDB09060; HMDB09091; HMDB09092; HMDB09123; HMDB09156; HMDB09287; HMDB09319; HMDB09352; HMDB09548	C00157; C00350
PC(14:0/20:3(5Z,8Z,11Z))	754.5402	C42H78NO8P	-H(-)	HMDB07881; HMDB07882; HMDB07913; HMDB07974; HMDB07975; HMDB08006; HMDB08134; HMDB08166; HMDB08199; HMDB08329; HMDB08361; HMDB08394	C00157
PC(14:0/20:2(11Z,14Z))	756.5543	C42H80NO8P	-H(-)	HMDB07880; HMDB07912; HMDB07973; HMDB08004; HMDB08005; HMDB08068; HMDB08101; HMDB08133; HMDB08296; HMDB08328; HMDB08909; HMDB09549	C00157; C00350
PE(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	762.5076	C43H74NO8P	-H(-)	HMDB08946; HMDB08977; HMDB08978; HMDB09038; HMDB09071; HMDB09102; HMDB09103; HMDB09133; HMDB09134; HMDB09166; HMDB09167; HMDB09198; HMDB09294; HMDB09325; HMDB09326; HMDB09358; HMDB09359; HMDB09390; HMDB09423; HMDB09454; HMDB09455; HMDB09617; HMDB09650; HMDB09682	C00350
3-O-Sulfogalactosylceramide (d18:1/16:0)	778.5151	C40H77NO11S	-H(-)	HMDB12313	C06125
PC(14:1(9Z)/22:2(13Z,16Z))	782.5698	C44H82NO8P	-H(-)	HMDB07921; HMDB07980; HMDB07981; HMDB08012; HMDB08040; HMDB08041; HMDB08072; HMDB08105; HMDB08136; HMDB08137; HMDB08168; HMDB08201; HMDB08332; HMDB08364; HMDB08397; HMDB08591	C00157
PC(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	790.5398	C45H78NO8P	-H(-)	HMDB07958; HMDB08724; HMDB09012; HMDB09043; HMDB09044; HMDB09076; HMDB09077; HMDB09108; HMDB09206; HMDB09269; HMDB09300; HMDB09301; HMDB09331; HMDB09332; HMDB09364; HMDB09365; HMDB09396; HMDB09429; HMDB09461; HMDB09558; HMDB09588; HMDB09619; HMDB09620; HMDB09652; HMDB09653; HMDB09684	C00157; C00350
3-O-Sulfogalactosylceramide (d18:1/18:0)	806.5463	C42H81NO11S	-H(-)	HMDB12314	C06125
PC(22:0/P-18:1(11Z))	826.6704	C48H94NO7P	-H(-)	HMDB08556; HMDB08557; HMDB08587; HMDB08817	C00157
METABOLITES_END
#END