#METABOLOMICS WORKBENCH niw_20160202_9761381_mwtab.txt DATATRACK_ID:497 kenanazam_20160222_153248 STUDY_ID:ST000352 ANALYSIS_ID:AN000572 PROJECT_ID:PR000281
VERSION             	1
CREATED_ON             	February 22, 2016, 5:00 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolic profiling reveals biochemical pathways and potential biomarkers
PR:PROJECT_TITLE                 	associated with the pathogenesis of Krabbe disease
PR:PROJECT_TYPE                  	Disease Profiling
PR:PROJECT_SUMMARY               	Krabbe disease (KD) is caused by mutations in the galactosylceramidase (GALC)
PR:PROJECT_SUMMARY               	gene, which encodes a lysosomal enzyme that degrades galactolipids, including
PR:PROJECT_SUMMARY               	galactosylceramide and galactosylsphingosine (psychosine). GALC deficiency
PR:PROJECT_SUMMARY               	results in progressive intracellular accumulation of psychosine, which is
PR:PROJECT_SUMMARY               	believed to be the main cause for the demyelinating neurodegeneration in KD
PR:PROJECT_SUMMARY               	pathology. Umbilical cord blood transplantation slows disease progression if
PR:PROJECT_SUMMARY               	performed presymptomatically, but carries a significant risk of morbidity and
PR:PROJECT_SUMMARY               	mortality. Accurate presymptomatic diagnosis is therefore critical to facilitate
PR:PROJECT_SUMMARY               	the efficacy of existing transplant approaches and avoid unnecessary treatment
PR:PROJECT_SUMMARY               	of children who will not develop KD. Unfortunately current diagnostic criteria,
PR:PROJECT_SUMMARY               	including GALC activity, genetic analysis, and psychosine measurement, are
PR:PROJECT_SUMMARY               	insufficient for secure presymptomatic diagnosis. Herein, we performed a global
PR:PROJECT_SUMMARY               	metabolomic analysis to identify pathogenetic metabolic pathways and novel
PR:PROJECT_SUMMARY               	biomarkers implicated in the authentic mouse model of KD, twitcher. At a time
PR:PROJECT_SUMMARY               	point before onset of signs of disease, twitcher hindbrains had metabolic
PR:PROJECT_SUMMARY               	profiles similar to wild type, with the exception of a decrease in metabolites
PR:PROJECT_SUMMARY               	related to glucose energy metabolism. Instead, many metabolic pathways were
PR:PROJECT_SUMMARY               	altered after early signs of disease in the twitcher, including decreased
PR:PROJECT_SUMMARY               	phospholipid turnover, restricted mitochondrial metabolism of branched-chain
PR:PROJECT_SUMMARY               	amino acids, increased inflammation, neurotransmitter metabolism and osmolytes.
PR:PROJECT_SUMMARY               	Hypoxanthine, a purine derivative, is increased before signs of disease appear,
PR:PROJECT_SUMMARY               	suggesting its potential as a biomarker for early diagnosis of KD. Additionally,
PR:PROJECT_SUMMARY               	given the early changes in glucose metabolism in the pathogenesis of KD,
PR:PROJECT_SUMMARY               	diagnostic modalities that report metabolic function, such as positron emission
PR:PROJECT_SUMMARY               	tomography, may be useful in KD.
PR:INSTITUTE                     	University at Buffalo
PR:DEPARTMENT                    	Hunter James Kelly Research Institute
PR:LABORATORY                    	Shin Laboratory
PR:LAST_NAME                     	Shin
PR:FIRST_NAME                    	Daesung
PR:ADDRESS                       	NYS Center of Excellence in Bioinformatics & Life Sciences, 701 Ellicott Street,
PR:ADDRESS                       	Buffalo, NY 14203
PR:EMAIL                         	daesungs@buffalo.edu
PR:PHONE                         	716-881-8980
#STUDY
ST:STUDY_TITLE                   	Metabolic profiling reveals biochemical pathways and potential biomarkers
ST:STUDY_TITLE                   	associated with the pathogenesis of Krabbe disease
ST:STUDY_TYPE                    	Animal hindbrain comparison
ST:STUDY_SUMMARY                 	P15 wildtype mouse hindbrains, P15 twitcher mouse hindbrains, P22 wildtype mouse
ST:STUDY_SUMMARY                 	hindbrains, P22 twitcher mouse hindbrains
ST:INSTITUTE                     	University at Buffalo
ST:DEPARTMENT                    	Hunter James Kelly Research Institute
ST:LABORATORY                    	Shin Laboratory
ST:LAST_NAME                     	Shin
ST:FIRST_NAME                    	Daesung
ST:ADDRESS                       	NYS Center of Excellence in Bioinformatics & Life Sciences, 701 Ellicott Street,
ST:ADDRESS                       	Buffalo, NY 14203
ST:EMAIL                         	daesungs@buffalo.edu
ST:PHONE                         	716-881-8980
ST:NUM_GROUPS                    	4
ST:TOTAL_SUBJECTS                	32
#SUBJECT
SU:SUBJECT_TYPE                  	Animal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	C57BL/6N|C57BL/6N Twitcher
SU:AGE_OR_AGE_RANGE              	P15-P22 days
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00091	age:P15 | genotype:Wild Type	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00092	age:P15 | genotype:Wild Type	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00093	age:P15 | genotype:Wild Type	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00094	age:P15 | genotype:Wild Type	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00095	age:P15 | genotype:Wild Type	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00096	age:P15 | genotype:Wild Type	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00097	age:P15 | genotype:Wild Type	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00098	age:P15 | genotype:Wild Type	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00099	age:P15 | genotype:Twitcher	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00100	age:P15 | genotype:Twitcher	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00101	age:P15 | genotype:Twitcher	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00102	age:P15 | genotype:Twitcher	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00103	age:P15 | genotype:Twitcher	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00104	age:P15 | genotype:Twitcher	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00105	age:P15 | genotype:Twitcher	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00106	age:P15 | genotype:Twitcher	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00107	age:P22 | genotype:Wild Type	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00108	age:P22 | genotype:Wild Type	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00109	age:P22 | genotype:Wild Type	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00110	age:P22 | genotype:Wild Type	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00111	age:P22 | genotype:Wild Type	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00112	age:P22 | genotype:Wild Type	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00113	age:P22 | genotype:Wild Type	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00114	age:P22 | genotype:Wild Type	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00115	age:P22 | genotype:Twitcher	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00116	age:P22 | genotype:Twitcher	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00117	age:P22 | genotype:Twitcher	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00118	age:P22 | genotype:Twitcher	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00119	age:P22 | genotype:Twitcher	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00120	age:P22 | genotype:Twitcher	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00121	age:P22 | genotype:Twitcher	
SUBJECT_SAMPLE_FACTORS           	-	UBUF-00122	age:P22 | genotype:Twitcher	
#COLLECTION
CO:COLLECTION_SUMMARY            	None
CO:COLLECTION_PROTOCOL_ID        	COL_PROT
CO:COLLECTION_PROTOCOL_FILENAME  	COL_PROT.pdf
CO:SAMPLE_TYPE                   	Hindbrain (pons, medulla, brainstem, cerebellum)
CO:VOLUMEORAMOUNT_COLLECTED      	entire hindbrain
#TREATMENT
TR:TREATMENT_SUMMARY             	none
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	None
SP:PROCESSING_METHOD             	Homogenization
SP:PROCESSING_STORAGE_CONDITIONS 	On Ice
SP:ORGAN                         	Brain
SP:ORGAN_SPECIFICATION           	Hindbrain
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Experiments were conducted according to the protocols approved by the
CH:CHROMATOGRAPHY_SUMMARY        	Institutional Animal Care and Use Committee of University at Buffalo and Roswell
CH:CHROMATOGRAPHY_SUMMARY        	Park Cancer Institute. Twitcher mice were maintained on the background of
CH:CHROMATOGRAPHY_SUMMARY        	C57BL/6N. Breeder C57BL/6N mice were purchased from Charles River. Freshly
CH:CHROMATOGRAPHY_SUMMARY        	collected hindbrain regions from twitcher and WT littermate mice at P8, P15,
CH:CHROMATOGRAPHY_SUMMARY        	P22, and P34 days were transferred into polypropylene cryovials, and then frozen
CH:CHROMATOGRAPHY_SUMMARY        	in liquid nitrogen and stored at - 80°C until the analysis.
CH:CHROMATOGRAPHY_TYPE           	UPLC
CH:INSTRUMENT_NAME               	Waters ACQUITY UPLC
CH:COLUMN_NAME                   	See doc
CH:METHODS_FILENAME              	Protocol.pdf
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:ANALYSIS_PROTOCOL_FILE        	Protocol.pdf
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Thermo LTQ
MS:INSTRUMENT_TYPE               	Single quadrupole
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Peak height
MS_METABOLITE_DATA_START
Samples	UBUF-00091	UBUF-00092	UBUF-00093	UBUF-00094	UBUF-00095	UBUF-00096	UBUF-00097	UBUF-00098	UBUF-00099	UBUF-00100	UBUF-00101	UBUF-00102	UBUF-00103	UBUF-00104	UBUF-00105	UBUF-00106	UBUF-00107	UBUF-00108	UBUF-00109	UBUF-00110	UBUF-00111	UBUF-00112	UBUF-00113	UBUF-00114	UBUF-00115	UBUF-00116	UBUF-00117	UBUF-00118	UBUF-00119	UBUF-00120	UBUF-00121	UBUF-00122
Factors	age:P15 | genotype:Wild Type	age:P15 | genotype:Wild Type	age:P15 | genotype:Wild Type	age:P15 | genotype:Wild Type	age:P15 | genotype:Wild Type	age:P15 | genotype:Wild Type	age:P15 | genotype:Wild Type	age:P15 | genotype:Wild Type	age:P15 | genotype:Twitcher	age:P15 | genotype:Twitcher	age:P15 | genotype:Twitcher	age:P15 | genotype:Twitcher	age:P15 | genotype:Twitcher	age:P15 | genotype:Twitcher	age:P15 | genotype:Twitcher	age:P15 | genotype:Twitcher	age:P22 | genotype:Wild Type	age:P22 | genotype:Wild Type	age:P22 | genotype:Wild Type	age:P22 | genotype:Wild Type	age:P22 | genotype:Wild Type	age:P22 | genotype:Wild Type	age:P22 | genotype:Wild Type	age:P22 | genotype:Wild Type	age:P22 | genotype:Twitcher	age:P22 | genotype:Twitcher	age:P22 | genotype:Twitcher	age:P22 | genotype:Twitcher	age:P22 | genotype:Twitcher	age:P22 | genotype:Twitcher	age:P22 | genotype:Twitcher	age:P22 | genotype:Twitcher
1-methylimidazoleacetate	63071	56864	73749	75039	55805	57231	63341	57953	63537	75828	70329	41998	47635	63587	52192	96778	58555	99404	51301	149467	82814	56383	116355	66249	79992	82170	70010	86805	108795	97779	65780	64813
1-oleoylglycerophosphocholine (18:1)	247944	131378	95203	62890	168344	120544	107223	258948	183474	131393	197058	123444	276807	150172	63322	242701	427884	158291	565361	79346	113116	97161	416092	396204	439529	140296	106300	328036	139411	154980	81658	101240
1-palmitoleoylglycerophosphocholine (16:1)*	41544	29666	N	37115	N	37048	29876	28845	25189	40619	33916	67380	32320	36224	N	78437	56338	N	38171	15808	21893	N	28019	40997	54715	N	N	N	N	N	N	N
1-palmitoylglycerophosphocholine (16:0)	759719	362038	228249	169421	327099	351404	269698	988904	544516	274958	443457	376365	896879	458116	115359	775761	1463622	382488	1518605	185902	261398	268305	1155167	966461	1335968	221132	292733	1109021	365426	407369	202189	185787
1-stearoylglycerophosphocholine (18:0)	389610	101730	102122	40868	101815	74698	118604	356706	244067	34775	172297	97174	235027	65624	52315	322616	356699	74721	708432	95038	85952	71731	654568	326775	700715	90511	114509	318597	103019	164954	93599	46132
1-stearoylglycerophosphoethanolamine	182199	46287	48728	26652	58256	50550	46384	198836	151511	18509	102789	84316	144068	29381	20985	156986	172710	33342	294763	39860	46492	35047	313755	168339	301894	55672	68120	160689	51165	105602	28541	N
2-arachidonoylglycerophosphocholine*	88986	36900	36541	44639	37660	31980	31315	102877	66828	59603	51744	61585	63417	69147	38786	110257	147728	42978	150828	32851	29829	34720	88530	113671	220535	40756	47377	70458	32882	46667	59818	36186
2-arachidonoylglycerophosphoethanolamine*	831608	487781	357551	198752	436812	398260	431988	1015309	583990	344806	659500	421076	729165	389776	210985	903080	1338234	525102	1742229	453352	388994	453160	1039025	1040703	1485894	359036	405385	1002543	492211	355613	483710	257010
2-docosahexaenoylglycerophosphocholine*	58777	55527	41294	N	N	30223	23705	93085	54481	21022	37740	19336	74101	40495	33029	97304	112428	42349	143731	N	28013	34280	131023	98619	155561	46987	47153	116622	30957	39655	35786	43995
2-docosahexaenoylglycerophosphoethanolamine*	1402750	792009	781590	385780	699462	576633	690107	1772658	875306	568237	1189317	594423	1084807	738706	342618	1566773	2272328	831518	2925357	658510	551697	700135	2050375	1726168	2526755	544416	900112	1806240	753492	799830	767779	427716
2-docosapentaenoylglycerophosphoethanolamine*	65117	N	52114	28704	46788	37791	43027	65571	57865	20943	N	N	77839	41658	36003	73552	84794	34683	129473	26723	N	37344	94274	71850	127861	30438	38632	78799	46018	43788	48481	28010
2-linoleoylglycerophosphoethanolamine*	59772	N	35760	N	N	N	49003	57608	N	N	42177	38248	37777	N	28286	46897	88471	32319	108814	58565	39332	N	71944	52729	67066	19518	31832	58571	26164	32069	30294	N
2-methylbutyrylcarnitine (C5)	33281	57431	77862	46097	64534	42732	68550	84581	67592	80660	59484	51057	43097	63480	81045	102138	79501	41604	41839	36875	36192	68473	65623	56471	61527	55445	51086	64833	76505	73708	82329	108763
2-oleoylglycerophosphocholine*	144635	232793	277884	359655	113699	150743	169749	232639	267414	188650	163968	139913	217364	238123	153734	218730	371133	272866	402927	N	199730	269536	433042	361030	491114	174065	205705	376176	260040	107313	N	161275
2-palmitoylglycerophosphocholine*	166451	78018	56238	49545	77329	60798	49718	193592	128861	59063	157129	56151	182701	84466	37164	209905	360222	80519	395695	70141	62889	60320	251412	203200	383469	43041	51989	235172	89574	93635	61777	56703
2-palmitoylglycerophosphoethanolamine*	71144	55494	31728	N	38713	52585	51262	113414	53345	27295	103359	45668	80473	37102	N	142918	176808	42441	223472	36973	45584	44489	178530	120943	220196	54916	52179	132010	65029	56107	22652	47972
3-dehydrocarnitine*	1110388	1102523	1212170	915143	1331912	889384	883248	908953	1206755	947701	1197288	766126	890549	880850	983638	995527	1409224	1096397	1321417	1008780	1034060	1006547	1135586	1014622	1831814	1249224	1966765	1193936	1338209	1291817	1405356	1281767
4-guanidinobutanoate	374836	430736	430585	478333	295620	393232	434186	415276	380026	366504	409114	316037	336078	334316	411896	365320	292379	474198	329693	429745	360131	459787	484192	364205	215143	357238	332071	298048	328920	328005	316264	289130
5-aminovalerate	1131956	985757	810035	935057	754542	925041	756707	1168908	1082276	907220	882803	1191536	1083131	933753	922402	1001354	873665	793386	768695	492984	795879	601039	689641	584488	666029	732508	689570	775032	613624	789560	725110	661049
5-methylthioadenosine (MTA)	176847	198803	181533	181452	215856	226449	173710	179141	239616	172025	167663	211188	224840	187448	179530	179400	126912	159654	125256	141093	142398	107705	158110	104240	131191	164391	156287	153644	134552	112072	134218	115802
acetylcarnitine	1927649	1749282	2158514	2217970	2323355	1690564	2055082	2139041	1849622	2119466	2233485	2125415	1989064	1966415	2313564	2237199	2494275	2449912	1823948	2151724	2041911	1849308	1986906	1873194	3229711	2187827	2712717	3040958	2673960	2678528	2760627	2784029
adenosine	296986	399690	365061	295313	186262	204557	412360	382503	248891	311647	366468	285236	286097	258556	343030	383553	557023	1062835	8709224	12865831	5137464	3590686	1149415	1471347	478204	521393	3914808	599043	922226	387140	522178	511711
adenosine 2'-monophosphate (2'-AMP)	82387	85426	95518	88632	71330	80416	88176	88209	99273	98998	80871	43092	96400	69585	72405	112176	79195	89244	50903	56119	61668	60592	97162	67502	83059	76528	91270	67500	103365	66350	98573	85277
adenosine 5'-monophosphate (AMP)	458754	495663	606089	449920	513248	515424	564334	460895	451203	499509	549923	426025	447059	501442	522043	601648	516333	597830	466340	606610	548482	552048	594187	596644	551848	526918	648970	510425	695439	450634	541675	478768
arginine	1281255	1351440	1368070	1434391	1055859	1406723	1414569	1473822	1389281	1389771	1424472	1359864	1428689	1411515	1434236	1399140	1450813	1451299	1251625	1549201	1275862	1474222	1685284	1594854	1543370	1494205	1375627	1452941	1522147	1463500	1515883	1463937
argininosuccinate	209050	222630	199975	198865	225814	196539	215164	231116	194042	212615	207407	240249	230324	195099	241551	235722	265768	226045	209141	N	234070	270341	331284	244956	272463	267466	235290	242760	253429	232268	291735	266458
beta-hydroxyisovaleroylcarnitine	110598	82538	115495	102967	128901	113372	127540	136932	102868	121238	121777	80398	106615	119241	97997	122005	169464	138031	163911	191269	160966	153334	202511	134761	234864	176702	210420	193742	159578	209097	196251	167197
betaine	509701	491974	435058	599893	572406	596888	503113	456896	632419	500132	426566	540031	528892	591667	496633	516266	484684	518180	480123	723155	465631	531069	557670	624580	359325	318394	400239	416253	390033	376671	478769	427160
butyrylcarnitine	45615	48816	64985	58336	45793	44967	70530	56608	37350	47569	82776	40958	54799	51093	37569	84195	54251	64972	36015	45727	64922	46531	47461	66933	66959	52234	72474	68847	100666	70154	108657	82368
carnitine	2225302	2563028	2434014	2278514	3456039	2527100	3027879	2833837	2752801	2264706	2807534	1996520	2328566	2357980	3090152	3046594	3899932	3653665	3465693	3549596	3591709	3711672	3822665	3733973	4856271	3887153	4694849	4665190	4218015	4415202	4692722	4422227
C-glycosyltryptophan*	214158	178594	254272	196250	209677	201688	223852	220550	224255	205678	200220	169768	190698	182211	205305	211824	184515	203176	175995	177909	192843	157626	241075	179464	188228	188520	163970	156780	184074	177407	197426	168048
choline	26774472	30385030	28881230	26392696	26003672	26108048	29375362	29106958	27447646	25814794	28228188	25721940	27166168	26848710	29715608	29839330	35405296	34304264	31760910	34526780	32651814	33299510	36503796	33771128	36301520	36027656	33035264	35433192	35787212	34309208	34492912	30987408
choline phosphate	4436355	4369742	3385686	4577534	4352826	4867791	3675724	3971255	5484038	4320085	3548954	4752344	4735099	4504493	3973662	3916097	2516533	2845016	2857324	2660980	2681267	2409746	2519257	2432723	2584338	2558751	2740741	2689842	2532916	2186208	2127298	2226095
citrulline	227701	267341	242097	283200	207031	278289	252234	235364	287755	269100	257894	231086	257466	280161	251710	237160	272229	255055	212987	190580	209217	232909	252278	233129	213172	175933	187741	213498	191143	202745	192528	170853
corticosterone	N	N	28300	N	N	N	18681	22282	25682	19105	20742	N	N	N	N	N	N	42200	32670	33752	65511	51870	42138	45146	51809	71203	67117	50190	55867	93052	82456	54762
creatine	110357424	106463416	104550112	112325752	119670864	111841384	99001824	100768656	99417576	109323384	112142032	108207312	101005584	112140384	103008792	120204560	104814816	114559608	98565296	100798768	113190784	117571840	123895256	105289720	108815888	108185504	102092032	110978768	118444816	114754088	104823048	127229856
creatinine	338571	309710	369255	301838	251987	293187	386029	386282	320857	331889	327639	307253	286006	348413	364112	320760	366245	408193	349972	359302	375430	364399	342996	303458	338974	274365	433620	287322	364110	315715	300211	321532
cysteine-glutathione disulfide	322719	301834	298241	315102	240872	343620	278673	384723	407163	333681	330959	247300	368631	309096	444706	349049	509475	561842	451042	373169	496229	406808	519739	432824	523159	451313	399065	602450	386076	551133	499876	416806
cytidine	1100284	845177	733566	865178	1191106	1286453	714156	920349	1204582	886171	770515	989974	950143	814584	902160	735792	784283	847400	796061	483334	763019	526818	606163	518382	632947	620932	573957	824797	594290	651893	491120	519252
cytidine 5'-diphosphocholine	225498	205452	228227	243389	70721	94506	208610	216777	210810	221273	216119	233376	234699	243932	216371	245220	165858	180862	174577	202040	187648	177736	203427	200789	178392	187474	167367	201303	154504	187965	178078	156526
cytidine 5'-monophosphate (5'-CMP)	187984	180695	195143	156550	235324	243457	183247	196988	195442	152425	140167	159017	195445	188465	183179	195928	158195	134764	141699	142001	155490	127747	131046	138187	134547	145653	148027	142253	118873	131114	138782	129382
cytidine-5'-diphosphoethanolamine	113462	164829	158560	194326	272740	242721	132553	137558	155197	164368	142656	150468	165568	144376	134927	143357	115011	101106	100036	121834	76997	109628	101280	123247	119207	96996	93361	117298	134459	115323	105846	79129
deoxycarnitine	161502	156185	127768	172373	116628	178264	136450	169408	157815	158110	130898	162215	163020	137837	153636	120842	140109	207196	178095	160933	171799	133095	137273	166447	N	141005	155077	138504	126916	116706	106346	122575
dimethylarginine (SDMA + ADMA)	35126	48614	43792	67327	53412	39247	26909	30785	37040	38453	28998	29483	N	43306	18879	39996	20101	49231	N	23719	35286	33008	30496	27520	26304	45509	45221	28820	30792	55056	30215	41895
ergothioneine	36196	41279	34936	31234	14888	44270	77632	57677	56718	54460	48895	37953	48093	N	68964	56765	59237	40641	34149	61187	21920	52206	59113	71269	29530	35207	73215	63876	45495	40321	87899	53165
gamma-glutamylglutamate	842311	771035	746488	583121	696771	787890	773534	918363	974646	724264	790211	663599	706540	580342	1049319	880404	1345644	1318216	1281502	1203554	1300631	1038832	1355928	1024274	1250232	1379231	1174407	1385468	1167398	1121110	1026528	997705
gamma-glutamylglutamine	237693	273569	319116	247788	294547	269637	274364	272551	273558	299083	300650	188820	287857	235828	274953	254532	285471	368186	292896	323706	328055	317812	364817	313606	320104	284437	329318	309319	312432	302611	308196	313721
gamma-glutamylleucine	38689	43578	62974	40060	34098	44899	34854	50436	62746	39117	40312	36774	48145	49666	51353	47169	28279	38223	28302	24245	33231	36862	44611	31063	38374	56821	34425	42088	33528	55041	48358	45390
gamma-glutamylphenylalanine	35219	35898	19974	N	23180	49982	32916	32646	52105	35891	N	35983	29832	30521	28372	39498	36492	29303	44558	22190	28455	23045	19146	24300	49227	39548	33848	45998	24783	40412	31752	30263
gamma-glutamylthreonine*	29190	30873	32002	37106	26183	34411	24598	42722	41611	34190	22332	36046	37141	48121	42924	41539	16776	21072	15395	21778	N	N	23122	N	33362	25363	21384	22750	25218	17229	23873	18872
gamma-glutamyltyrosine	33963	27860	26628	23082	15145	26975	25682	30995	32247	17021	20846	27625	49001	24093	28650	28096	23953	19008	18724	18389	21377	25207	32472	13939	26961	32469	20260	33901	28490	27625	26333	20249
glutamate	11958805	11827720	11553454	10372184	9572741	11080527	12864618	12725684	12737107	12025172	11808039	9888966	10889636	10551615	13467109	12681519	14483922	16302022	15859292	15213586	14672591	13456672	13642680	13544358	14229805	14436261	15915244	14451938	14565391	12507543	12469822	13305641
glutamate, gamma-methyl ester	83453	79904	95458	74853	96062	121587	99175	111313	119718	88816	71091	56931	128517	68010	70506	110955	87737	101898	83425	88360	100909	71991	113767	73475	84367	53317	85864	86839	74140	77059	57541	49009
glutamine	21914802	23780414	24111034	22222872	24358260	23780294	20875054	21191768	24472572	24232042	23098810	22546598	24001480	23422408	19773326	21019344	20694308	22785886	22142268	22143446	22987928	22107342	22923474	21428254	21612250	22195436	23170510	23160862	23448586	21086572	21150744	22215962
glutathione, oxidized (GSSG)	2630199	2580607	2350853	2891270	2462186	2853099	2482523	2769265	2592886	2679764	2445792	2863417	3232693	2691328	2772670	2585635	2746901	2967669	2325943	2388703	2736865	2593344	2947943	2557652	2480819	2448222	2576325	2768408	2674122	2442967	2586900	2347529
glutathione, reduced (GSH)	1139473	1367006	1925677	1139572	1435026	1511333	1976013	1461596	1737061	1842330	1596206	689763	1007666	1132587	1283755	2112842	685104	1248047	783329	2914948	1075759	2145059	2028830	1955873	1300362	1973653	2157363	731304	2588700	1104243	1823749	1736386
glycerophosphorylcholine (GPC)	1525705	1514669	1891788	1084815	658352	546513	1527716	1512497	1195320	1933453	2214324	662834	1113434	1082898	1033961	1326388	1716534	3535467	3221036	4086658	2866301	3418174	3409085	3401061	1485940	2333732	3379565	2222248	3420448	1310681	2500722	2363304
glycylleucine	47766	27237	37833	32113	29881	45786	54831	26802	28197	41107	79441	15500	36627	67455	37070	65886	32358	54633	35398	47195	56227	51418	42696	61451	61153	41742	47984	70942	49479	31803	48303	70309
guanosine	992822	1106619	1051687	1505275	1429879	1507698	1092572	1007203	1186353	1313597	1041583	1150116	1212162	1272031	1011407	894560	873271	1081423	630155	743078	1017966	919471	704302	735643	743943	563327	696557	643033	763501	606394	618138	757755
guanosine 5'- monophosphate (5'-GMP)	40632	30449	36906	42040	131591	99499	45592	22349	46563	49252	47121	32012	38359	48655	46058	45119	27863	25661	29683	29849	33890	21576	37747	30947	37383	N	22399	20160	25933	23068	23870	20791
homocitrulline	71142	43579	44598	44199	96926	88098	82495	68598	49721	45505	55111	62051	52404	65510	53720	58807	97883	83867	78438	57342	65250	107116	96243	113561	80957	65855	84391	74198	63739	84768	104526	84520
hydroxybutyrylcarnitine*	88426	96565	209921	145444	109994	98546	188941	161974	59276	149384	183784	114893	114295	99537	157022	257188	109695	47931	31435	39180	33517	36948	36606	48826	253444	82322	80588	58186	42048	164514	121099	123891
isobutyrylcarnitine	58770	48613	62782	23801	54857	61149	98575	82857	64629	75944	66015	29107	33429	46136	94854	121743	59192	50629	32846	38203	52335	49340	63640	36707	74401	62839	72882	75498	95814	85810	82327	113433
isoleucine	7059200	7460504	7757717	8547797	6952302	8810829	7358672	7894659	8442056	8871788	7737152	8260685	9310690	8682817	7418413	8174281	6415465	6543209	5041016	5660343	5640866	6062403	7853468	6256093	7550352	7064461	6456211	7391346	7517470	7453471	7798327	7352852
isovalerylcarnitine	55815	97267	109203	33065	91914	76245	68857	69005	114351	103195	65962	23705	33497	41373	85049	141405	106168	100859	81315	98789	102439	80792	109571	67309	65526	103530	116622	121137	121594	88109	125153	115096
leucine	10487952	11468685	12513483	11504374	11514268	13187874	10819267	10932142	12868002	13182857	12383314	10921124	12485704	12474798	10944886	12379021	10312417	11019605	8343901	10368146	8862560	10684820	13138461	10856204	12596714	12131284	12376660	11763843	12462127	12341876	13137182	12425319
lysine	1390155	1361526	1259823	1128860	1023292	1468638	1169236	1155205	1434100	1332282	1113389	1184414	1280062	1162789	1128921	1146009	972577	1287801	1167022	945778	1014407	944884	1042483	1127909	1145437	1213707	1085117	964816	1020917	1077908	1150510	908593
methionine	3232650	3241559	2949849	3203637	2400177	3438685	3030301	2828441	3762884	2975939	2764830	2972613	3371031	3158506	3151462	3170201	2483336	3573516	2598627	3466715	2714788	2530947	3621184	2950027	3046279	3123277	3268995	3583157	3342639	2693862	3125374	2594237
N1-methyladenosine	35641	37780	34192	43205	22626	38994	21760	24243	18020	27472	26463	40800	33168	27373	31615	25998	30154	42293	20125	21597	26623	32813	36520	27728	18972	20109	22107	17618	23101	25360	21659	N
N6-acetyllysine	64048	58726	49324	45810	39115	52803	69653	59650	77090	61734	51897	44060	44451	56565	46749	72632	54322	80473	73460	57544	61978	45376	63418	61839	62456	65492	58121	47436	54093	52971	57275	67933
N6-methyladenosine	22507	28088	25549	19141	40926	25239	33769	36631	31811	17927	27490	22897	28271	30972	26534	27723	30139	32599	32500	26691	27668	22687	23499	N	30135	23491	40924	33192	32246	27715	33372	29328
N-acetyl-aspartyl-glutamate (NAAG)	2468135	2841240	2960797	2763675	2891808	3275912	2581900	2485144	2954408	3009869	2718662	2715435	2720575	2956392	2677959	3023371	2516019	2187319	2336563	2470231	2148701	2249434	2668543	2582534	2876557	2542491	2495641	2429888	2499070	2483214	2502172	2285087
N-acetylglutamate	155703	169002	182428	161671	165181	213184	210952	203433	108895	163796	173773	178901	159451	135673	197795	177418	212162	242435	199719	255456	202076	217330	238807	207159	203121	224603	195644	242169	188010	190436	250753	213887
N-acetylglutamine	107819	107269	85848	88797	95381	84094	104802	106128	117463	97505	84641	84358	81862	92294	100686	95909	139002	159954	138982	118241	137526	120879	141942	119100	127465	124860	133874	150210	127196	115097	126355	120286
N-acetylneuraminate	729618	822375	805940	780879	786911	886517	782810	823339	844610	709132	687062	663049	772629	764099	734038	936416	804762	844198	650389	672490	715620	729706	825522	698058	732705	740077	672020	745933	504793	778144	804002	690017
N-delta-acetylornithine*	38650	17685	62635	26723	114769	42314	32381	42588	54835	69344	28311	51840	47351	67772	56632	74155	182223	183874	211670	179158	197245	270104	243627	208769	81327	134118	111584	198625	196499	181699	221623	173566
nicotinamide	9819046	9881023	10611096	9576654	10516149	8908882	10827869	10807663	9997930	10336857	10308812	9101688	10464069	9313617	10564585	9789296	9862721	11600490	10522508	11531230	10503584	9928567	12408633	10290073	10785723	9569551	10840818	10730091	10887981	8868399	11205812	10689421
nicotinamide adenine dinucleotide (NAD+)	N	6745	5328	N	9626	10517	N	9797	6173	7370	N	10655	N	N	9949	N	14320	N	8770	7732	12428	11707	9619	10035	11724	3195	12280	8250	13448	N	N	7090
ophthalmate	64494	63476	50416	85232	49391	73942	63114	59899	78424	61884	42061	81396	82963	73832	66840	61571	21997	26167	28151	16682	28422	15595	24913	29425	33349	35773	26503	20153	21541	26113	21277	26060
palmitoylcarnitine	50892	N	49364	N	44420	64139	N	42351	35559	36326	N	N	47415	N	N	96265	64077	22540	116821	26998	N	26461	77317	75174	125980	N	32840	44763	N	N	N	23898
pantothenate	1315622	1324874	1429962	1555733	1732811	1754495	1372356	1392687	1466318	1398198	1309171	1664467	1472816	1583161	1472289	1477410	1366689	1095594	1137850	1064382	1037186	1084990	1241659	1190462	1611388	1123029	1389710	1218030	1184410	1257904	1280149	1149859
phenylalanine	10023985	10747606	10631779	10245830	7906138	10777401	9674017	10179090	12353008	11146528	10015162	9742410	10434273	10114133	10654890	11478207	9223889	9594621	7430766	9332606	8221784	8906717	11302014	9941449	11519578	11961155	10800829	11252829	10949119	11606056	11543021	10899985
phosphopantetheine	30881	18289	28374	N	19759	24431	40676	31744	36506	23071	31119	23923	17751	20337	27779	32083	21673	26931	N	30736	25098	29026	30471	31639	18822	24785	30130	17325	39854	15203	29413	29428
pipecolate	287494	319246	242453	411081	746318	448296	283166	243294	368642	294480	287565	427517	369370	361749	298356	268037	253107	272198	262549	292271	267260	196865	238420	301205	198474	260470	176691	219793	284020	210140	253760	247709
pro-hydroxy-pro	54031	76840	66097	75674	53197	71561	60632	71438	53559	59697	56840	81951	84508	81733	54103	78177	33176	25901	16049	N	15434	N	16719	24868	40952	31371	11747	22290	17255	26779	31876	42392
proline	6737254	7587001	6540557	7415182	7391935	9416735	6129174	6469196	7884953	6909157	5701392	6940204	7605765	7301515	6658517	7211189	4864283	5662292	4286177	4390890	4902133	4952195	6287597	5427403	5599236	5684319	4950346	5563676	5539623	5628278	5996809	5454155
propionylcarnitine	226978	212800	141209	203836	147888	142474	253305	275984	144434	160472	220136	159006	208606	162780	277171	286805	355745	395138	289607	266587	329579	285241	339530	354961	411559	356491	395988	436847	397539	475662	466772	416459
pyridoxal	172842	152966	176884	271096	88105	167465	195830	191540	182328	123740	196480	164542	160645	210445	167526	251575	174122	168995	202046	254180	227034	140505	175276	179207	192215	143460	164995	154880	195927	137184	145747	151830
pyroglutamine*	59509	64173	85529	97553	121453	96503	43714	62100	73837	94318	99663	98198	49095	102870	33800	86566	157471	173662	193730	263437	160320	158487	159802	155708	126149	110663	146831	184758	128693	135412	105430	126760
riboflavin (Vitamin B2)	40459	33557	34883	35846	24478	24770	30604	42603	37631	30507	35341	34796	36831	33884	44457	44994	51724	35151	27221	30151	37422	33618	45716	37728	57572	38298	41088	33838	30210	50472	45512	40315
serylleucine	22009	18033	53212	27721	46995	29665	22748	N	N	29758	17544	33922	N	59355	15917	N	N	67935	25438	46577	33636	28593	56816	37272	58216	N	66197	N	47534	N	66619	46284
serylphenyalanine	N	25718	34310	N	N	N	32469	N	N	25172	39453	N	17649	24951	25139	27350	20741	33388	27179	25483	30002	33321	42981	34301	39236	38497	30460	21235	27444	32839	31255	45280
spermidine	1745805	2225729	1969682	1869400	2535731	2768180	1974350	2005351	2384098	2045268	1731911	2560689	2166013	1922027	1682165	2078160	1533754	1508576	1162741	1051869	1466164	1266806	1784159	1270140	1569946	1294829	1242055	1636328	1422641	1520448	1267923	1238009
spermine	279594	409354	336477	274496	558779	591380	354180	311730	452248	339066	223037	547924	374883	345669	205843	309087	180411	204838	98348	56936	207117	81612	185393	73467	162448	107312	115562	237266	109506	170202	62850	92457
stachydrine	15076	N	30778	N	17582	29011	N	N	N	19909	N	20720	13835	18570	26116	N	53857	61500	50885	67716	41550	50399	59667	65689	26836	48512	38895	49904	53336	49713	68857	50256
succinylcarnitine	N	16237	9565	13093	31778	19387	N	N	24477	14301	N	16300	N	N	N	N	23127	17444	21334	24762	20340	20349	20240	31856	23681	16693	N	25275	N	27314	32388	31614
threonine	1761599	2018455	1866657	1847434	1317420	2033015	1902776	1931834	2235555	2244035	1693425	1792813	1990238	1958731	2138139	1903357	799034	856678	691383	914784	656779	537830	831135	696943	1623601	1103127	1306912	1123783	1040060	920825	925617	930125
tryptophan	3436297	3414326	3063751	3946895	2478488	3425300	3215324	3884073	4139262	3303226	2760447	3478617	4156675	3689253	3490047	3324229	3141589	2665035	2045131	2676784	2340259	2660376	3162175	3107398	3912399	3781780	3723711	2950070	3085251	3253720	3467624	3003904
tyrosine	5300925	5532973	4086613	5889222	3568148	6169120	5133111	5345177	5779912	4532977	3665227	6090808	6277768	6182233	5864760	5278990	4485957	4677283	3750347	4038151	4377417	4371997	5569104	4114173	4909886	5098248	4401084	5076734	5036429	4175008	4350257	4151714
valine	6744981	8234932	7226146	8398956	6580244	8505041	6688670	7077802	8340705	9092425	6737631	8689674	8757435	8929151	8075939	6866508	5363444	5437380	4243507	4720079	4672286	5397929	6543629	5578794	7599359	6644929	5912734	6172115	6590236	6813944	6549417	6458857
xanthine	2679967	2707122	2397626	2332822	2176850	2359393	2231024	2700305	2587400	2508159	2209147	2576165	2664635	2421608	2433276	2562325	2619760	2683748	2490850	2419907	2303421	2300348	2744312	2345261	2601259	2702406	2468794	2792423	2767104	2539359	2520628	2463359
xanthosine	N	21647	N	24409	N	N	17439	26074	15945	15995	N	30715	19477	20355	20620	20134	24872	27097	N	N	24782	26911	18821	26672	21933	N	20735	19174	26746	22917	25418	30499
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention index	quantified m/z	PubChem ID	KEGG ID
1-methylimidazoleacetate	845	141.1	75810	C05828
1-oleoylglycerophosphocholine (18:1)	5700	522.4	16081932
1-palmitoleoylglycerophosphocholine (16:1)*	5524	494.3	24779461
1-palmitoylglycerophosphocholine (16:0)	5671	496.4	86554
1-stearoylglycerophosphocholine (18:0)	5844	524.4	497299
1-stearoylglycerophosphoethanolamine	5842	482.3	9547068
2-arachidonoylglycerophosphocholine*	5524	544.3
2-arachidonoylglycerophosphoethanolamine*	5525	502.3
2-docosahexaenoylglycerophosphocholine*	5507	568.3
2-docosahexaenoylglycerophosphoethanolamine*	5512	526.2
2-docosapentaenoylglycerophosphoethanolamine*	5548	528.2
2-linoleoylglycerophosphoethanolamine*	5541	478.3
2-methylbutyrylcarnitine (C5)	2439	246.1	6426901
2-oleoylglycerophosphocholine*	5640	522.4
2-palmitoylglycerophosphocholine*	5604	496.3	15061532
2-palmitoylglycerophosphoethanolamine*	5598	454.2
3-dehydrocarnitine*	1020	160.2	6991982	C02636
4-guanidinobutanoate	1085	146.1	500	C01035
5-aminovalerate	860	118.1	138	C00431
5-methylthioadenosine (MTA)	2427	298.1	439176	C00170
acetylcarnitine	1203	204.2	1	C02571
adenosine	1650	268.1	60961	C00212
adenosine 2'-monophosphate (2'-AMP)	1625	348.1	94136	C00946
adenosine 5'-monophosphate (AMP)	1210	348.1	6083	C00020
arginine	650	175.2	232	C00062
argininosuccinate	689	291.2	16950;828	C03406
beta-hydroxyisovaleroylcarnitine	1683	262.1
betaine	721	118.2	247	C00719
butyrylcarnitine	2007	232.2	439829	C02862
carnitine	702	162.2	10917	C00318
C-glycosyltryptophan*	1912	367.1
choline	674	104.2	305	C00114
choline phosphate	695	184.1	1014	C00588
citrulline	715	176.1	9750	C00327
corticosterone	4856	347.2	5753	C02140
creatine	758	132.1	586	C00300
creatinine	730	114.1	588	C00791
cysteine-glutathione disulfide	821	427.1	4247235
cytidine	1065	244	6175	C00475
cytidine 5'-diphosphocholine	777	489.1	13804	C00307
cytidine 5'-monophosphate (5'-CMP)	887	324	6131	C00055
cytidine-5'-diphosphoethanolamine	765	447	123727	C00570
deoxycarnitine	759	146.1	134	C01181
dimethylarginine (SDMA + ADMA)	812	203.2	123831	C03626
ergothioneine	847	230.2	3032311	C05570
gamma-glutamylglutamate	1036	277.1	92865	C05282
gamma-glutamylglutamine	806	276.1	150914	C05283
gamma-glutamylleucine	2744	261.2	151023
gamma-glutamylphenylalanine	2846	295.1	111299
gamma-glutamylthreonine*	977	249.1
gamma-glutamyltyrosine	2073	311.2	94340
glutamate	700	148.1	611	C00025
glutamate, gamma-methyl ester	1062	162.1	68662
glutamine	684	147.2	5961	C00064
glutathione, oxidized (GSSG)	1535	613.1	65359	C00127
glutathione, reduced (GSH)	1274	308.1	124886	C00051
glycerophosphorylcholine (GPC)	694	258.1	71920	C00670
glycylleucine	2236	189.1	92843	C02155
guanosine	1676	284	6802	C00387
guanosine 5'- monophosphate (5'-GMP)	1300	364	6804	C00144
homocitrulline	832	190.1	65072	C02427
hydroxybutyrylcarnitine*	1475	248.2	53481617
isobutyrylcarnitine	1941	232.2	168379
isoleucine	1614	132.1	6306	C00407
isovalerylcarnitine	2533	246.2	6426851
leucine	1674	132.2	6106	C00123
lysine	603	147.2	5962	C00047
methionine	1252	150.1	6137	C00073
N1-methyladenosine	1356	282.1	27476	C02494
N6-acetyllysine	1134	189.1	92832	C02727
N6-methyladenosine	1985	282.1	102175
N-acetyl-aspartyl-glutamate (NAAG)	1563	305	5255	C12270
N-acetylglutamate	1492	190.1	70914	C00624
N-acetylglutamine	1204	189.1	182230	C02716
N-acetylneuraminate	787	310	439197	C00270
N-delta-acetylornithine*	836.2	175.1	9920500
nicotinamide	1267	123.1	936	C00153
nicotinamide adenine dinucleotide (NAD+)	1370	664	5893	C00003
ophthalmate	1457	290.1	7018721
palmitoylcarnitine	5179	400.4	461	C02990
pantothenate	2218	220.1	6613	C00864
phenylalanine	2056	166.1	6140	C00079
phosphopantetheine	2323	359.1	987	C01134
pipecolate	1120	130.1	849	C00408
pro-hydroxy-pro	960	229.2	11673055
proline	796	116.1	145742	C00148
propionylcarnitine	1589	218.2	107738	C03017
pyridoxal	1210	168.1	1050	C00250
pyroglutamine*	764	129.2	134508
riboflavin (Vitamin B2)	3111	377.2	493570	C00255
serylleucine	2106	219.2	7015695
serylphenyalanine	2348	253.2
spermidine	533	146.2	1102	C00315
spermine	506	203.2	1103	C00750
stachydrine	860	144.1	115244	C10172
succinylcarnitine	1401	262.1
threonine	713	120.1	6288	C00188
tryptophan	2445	205.1	6305	C00078
tyrosine	1516	182.1	6057	C00082
valine	1040	118.1	6287	C00183
xanthine	1430	153.1	1188	C00385
xanthosine	1785	285	64959	C01762
METABOLITES_END
#END