#METABOLOMICS WORKBENCH niw_20160202_9761381_mwtab.txt DATATRACK_ID:497 kenanazam_20160222_153248 STUDY_ID:ST000352 ANALYSIS_ID:AN000573 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                      	NEGATIVE
#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
10-heptadecenoate (17:1n7)	154940	107526	148442	118565	132046	203044	148094	159128	98744	110812	127492	99729	119715	142232	139878	84337	175021	139066	165816	131639	132068	113239	109414	119749	142956	94141	132813	100004	102943	111584	158884	109799
10-nonadecenoate (19:1n9)	28897	19442	24473	23048	11741	18046	21851	29541	17013	25370	19761	18111	21772	10656	22137	17026	41430	39649	27536	39264	42130	40418	42351	52515	28371	29362	33948	23332	26244	24073	39603	40266
12-HETE	78315	63309	72391	68658	98483	106661	61108	68799	92872	83760	72986	71345	62904	101151	96871	98785	105491	70706	63544	101674	82305	103231	109591	93574	134418	155658	98224	130071	185936	110295	107483	134229
15-HETE	107554	104433	117009	146601	158706	140236	135918	114385	122890	121128	131190	103142	142210	159687	153216	142390	148239	130810	94366	99839	140404	124563	126129	159864	174950	134018	138973	128268	121754	134993	135709	118959
15-methylpalmitate (isobar with 2-methylpalmitate)	32517	48855	43324	53259	40645	33814	37945	49051	46928	43445	47629	40594	34137	50536	45299	40774	57438	53609	43622	30085	40950	43241	38682	49880	44957	37424	28080	40901	42196	46640	51868	42638
1-arachidonoylglycerophosphoethanolamine*	412881	591449	271270	331788	253946	240089	244888	459803	459848	256737	265645	673727	572436	295792	262915	436272	311957	249075	317666	162329	291148	238835	508356	325909	319044	492423	257202	521705	250916	731031	269393	278806
1-arachidonoylglycerophosphoinositol*	124680	155795	106885	84380	61485	96797	200966	156286	124618	61064	145817	179671	169488	130019	204607	153358	249499	147493	115708	177675	111939	147672	231553	225227	219351	191430	158946	211088	113135	285299	275128	129247
1-arachidonylglycerol	19240	13396	22337	11996	13878	10069	31793	21873	17125	23495	31718	11294	19001	31020	21367	14836	21779	34006	21354	20632	40287	30945	32865	28582	35869	21658	34182	23878	25966	22919	30837	37290
1-docosahexaenoylglycerol (1-monodocosahexaenoin)	20991	44074	18594	39140	34358	27290	25726	27332	14625	22299	28492	48347	29356	34901	17494	16974	22672	23510	27033	23171	33584	23774	28080	38738	28351	18201	32206	26429	23333	18927	31388	37365
1-docosahexaenoylglycerophosphocholine (22:6n3)*	61630	72107	58924	44186	30883	49644	59078	85621	47500	30958	65161	80884	76326	50500	59784	64626	128459	78515	65367	47719	68546	90986	136294	112375	106605	94620	59095	114621	75964	174325	94723	93806
1-docosahexaenoylglycerophosphoethanolamine*	815728	1124657	585726	664029	454238	467994	502595	886240	879494	479994	486797	1302270	1090919	538225	524636	802472	654593	549846	738171	380771	611952	635808	1133064	746743	828378	1018598	582876	1148992	480390	1658468	692705	619266
1-eicosenoylglycerophosphoethanolamine (20:1n9)*	28944	96487	27245	33071	18910	45576	20861	45567	36126	20121	25597	92840	41704	29747	20897	31991	52722	48748	37807	29234	56388	36262	112731	51858	25108	127686	30269	120621	44281	158646	40068	43378
1-linoleoylglycerol (1-monolinolein)	9134	9441	12654	14934	10025	6718	13176	19695	8909	11482	12690	10370	7265	14458	10559	11567	13711	12292	13099	12611	18579	7508	6291	9399	15467	10792	N	8912	11475	8911	11288	19691
1-myristoylglycerol (1-monomyristin)	12798	N	5184	17033	9996	9427	10372	6399	N	8840	10597	N	12976	8032	8159	4952	13912	6151	5840	6572	8362	N	N	6265	8078	6784	N	5414	N	5155	10039	8992
1-oleoylglycerol (1-monoolein)	71171	67851	140714	92376	105634	107406	130469	77534	70021	84669	148394	54910	60603	82581	97358	64296	89023	74563	95068	149837	95192	171037	110931	147462	148290	103120	204423	112025	114581	89547	162481	149483
1-oleoylglycerophosphoethanolamine	575053	866330	455419	451141	347754	557974	399163	631523	779910	433881	430459	1023611	950494	550757	426356	491108	799848	491721	602126	345034	546013	434551	985780	637573	473685	1003972	439003	908755	425689	1349113	490073	450341
1-oleoylglycerophosphoglycerol*	75923	38671	48018	68784	74993	103029	49774	155342	48692	68416	64745	47394	34729	91876	60306	56301	103028	69515	77545	90024	98583	64692	92440	76012	134773	73357	79436	81916	61799	65333	145690	74734
1-oleoylglycerophosphoinositol*	303170	167409	101881	128332	85242	186587	92782	417310	160257	103072	89349	244866	200046	159989	114855	149608	159571	113761	151703	82295	118678	91040	175707	137262	117882	121254	66537	146474	68816	158473	97377	91233
1-oleoylglycerophosphoserine	144276	160479	181320	156201	117468	104317	148781	169397	167355	134304	153324	139635	217012	110672	161512	154854	101849	107832	166199	142760	148490	174942	164654	207561	185949	159851	171730	205627	143336	97039	185892	175067
1-oleoylplasmenylethanolamine*	135971	386357	146261	90737	56565	153913	102555	160184	236590	123085	123720	342132	215109	105967	116331	158708	189276	113367	131330	124516	141752	134559	378235	160449	135687	455379	109362	374855	125470	571667	181891	149689
1-palmitoleoylglycerophosphoethanolamine*	33578	65040	25903	39416	27030	26459	31826	26803	48219	25899	25068	104666	71895	30483	26783	43457	17363	19617	26502	22449	16770	19825	38665	39098	27685	43995	25079	46472	25678	55926	26602	26811
1-palmitoylglycerophosphoethanolamine	709970	864252	428624	503460	407574	525214	430269	645510	879288	431158	459418	1206876	920226	536756	392687	618624	544941	438839	555306	280460	425258	299111	769644	491145	331296	774324	368526	855591	307856	909473	394130	354296
1-palmitoylglycerophosphoglycerol*	159299	71216	69768	44642	41746	40410	41905	183556	50425	61732	106948	40757	51997	39949	67272	36754	71118	59476	107607	95014	70128	45966	82421	61067	143589	64851	59429	54596	43338	53612	114433	48771
1-palmitoylglycerophosphoinositol*	687360	426859	272923	184949	107136	237771	203287	789357	393119	140855	257117	565469	382340	264032	252308	347086	291798	212340	406428	170540	238011	214764	523924	411707	401127	382826	168426	474101	166955	561007	389655	220751
1-palmitoylglycerophosphoserine*	36795	61646	28521	52210	46049	42111	29479	40587	72161	40821	54793	58843	82754	40130	46716	38934	29030	23451	28153	25267	40637	35333	27298	44765	36672	38839	23728	36264	33463	26661	31049	32393
1-palmitoylplasmenylethanolamine*	293432	673452	247868	215239	154058	281174	212974	347616	413072	273949	238949	690301	399250	245801	210958	291901	384131	243121	280041	176321	212592	179565	507085	265397	221723	619933	199955	393038	237751	666400	229992	206678
1-stearoylglycerophosphoinositol	1257028	1631213	710942	805352	414585	633794	799304	1421684	1186075	549248	836763	2321049	1831294	859968	891587	1275462	1103280	677750	956040	551619	675467	705286	1703261	1101783	974492	1427456	596366	1531286	515964	1865889	933826	656817
1-stearoylglycerophosphoserine*	1739704	1693664	1146447	1243287	998648	995909	1168390	1744377	1833451	1049450	1213945	1616505	2226656	1194634	1144415	1683238	1076180	977108	1723341	851034	1092351	913367	1464615	1135324	1041203	1410980	1121952	1838267	960125	1104561	1041490	952425
1-stearoylplasmenylethanolamine*	214925	239978	168219	274094	205690	234232	140058	275928	330053	213877	144809	137177	285752	258092	147314	220236	357403	284018	208280	141525	273607	249108	417399	306278	172623	625145	150222	407865	261021	624649	188602	287005
2-arachidonoyl glycerol	15425	15950	22965	24306	18348	18894	22223	28745	10302	19012	22643	8511	26999	29841	22382	15305	17240	24485	14157	24211	37479	27436	36930	42660	31284	21860	31990	34561	25986	17663	29596	37259
2-arachidonoylglycerophosphoinositol*	37640	43358	22176	15428	N	20481	47669	53384	20704	11746	37713	33902	56443	36038	38334	38549	57161	47421	50497	32017	23978	35437	60886	54397	33141	64259	47019	58981	32396	76960	45913	30666
2-ethylhexanoate (isobar with 2-propylpentanoate)	8351	9731	8565	9468	13123	10813	7300	7660	9095	11557	7777	8241	9583	10360	11999	8993	8966	6611	12537	7422	9747	8078	5874	8104	7524	7846	7906	10121	10660	9580	6348	6379
2-hydroxypalmitate	21913	29431	23624	27808	24256	37222	21731	27937	23294	25368	20527	48028	45714	26766	25200	25995	21109	23917	15797	15212	23864	24028	21071	15429	23115	26466	18425	23474	19227	23770	17071	24345
2-hydroxystearate	45126	37249	26916	29145	20182	31098	30323	41536	37433	22309	37427	54660	58095	31138	28204	34908	53618	26026	34790	23313	26000	27542	31892	29495	27412	27517	19184	32403	23382	45286	33046	24732
2-linoleoylglycerol (2-monolinolein)	6233	10062	9749	6160	8230	7581	12477	18782	7543	8503	N	5389	7626	N	N	8197	11370	6950	13492	16887	12524	4370	9548	10582	N	6271	14884	11056	11329	6739	9914	15380
2-oleoylglycerophosphoethanolamine*	252224	441202	213831	179232	169351	229697	202747	319399	369925	200073	242028	422192	428605	231479	220052	316058	427909	300637	364314	220673	327268	249048	612627	358900	261057	609684	234069	670265	251410	810687	331555	276633
2-oleoylglycerophosphoglycerol*	71423	31359	51438	24464	21635	18967	32263	90928	26556	33317	68349	34697	31263	28320	40572	37010	37503	36021	96203	114373	58709	34211	64314	58415	130542	66908	71164	80448	45377	55405	132289	45101
2-oleoylglycerophosphoserine*	19627	31195	24703	23927	18457	22606	32312	23792	24610	12723	48307	28631	38282	28650	37811	23143	31557	26330	27186	37268	26913	35196	43223	50262	25783	38822	49787	38925	31829	15725	46342	40640
2-palmitoleoylglycerophosphoethanolamine*	20099	38489	N	12161	12947	21289	10711	19750	14759	14298	16136	38257	20130	15316	6774	13279	20106	14751	17248	12209	17749	13751	20840	22355	13599	26478	14224	24681	14342	38629	13307	12730
2-stearoylglycerophosphoinositol*	32478	57091	26292	23218	10906	17879	19022	46138	34890	21667	23084	67846	53865	34442	24338	43188	37099	27600	38090	20891	19734	20571	56853	34351	22360	35410	24264	50244	17437	54975	37981	17079
3-(4-hydroxyphenyl)lactate	16720	15515	11171	16768	5845	17447	13255	14419	14690	10332	10514	12395	15725	16655	15037	15910	12181	15079	13802	11923	13482	16366	16975	14951	8985	13605	11386	15596	14548	7921	11284	7605
3'-dephosphocoenzyme A	11798	17093	12810	9331	5661	8020	11762	16056	11015	10743	13853	10849	10632	9446	10088	13847	11229	11755	11495	12166	11545	11621	17857	17956	11271	15741	9398	12706	11038	13077	13053	12167
3-indoxyl sulfate	7318	6545	7816	9115	5756	9576	8648	7933	7843	3956	7039	11279	11328	11802	6215	9558	23526	40365	44745	27522	27866	29814	23297	24439	12510	18910	9398	41922	26255	26819	15365	17468
5-HETE	48603	42527	46851	46395	72491	71212	48207	46446	55542	37605	44946	61524	71213	61443	61970	58825	77547	48323	38580	54675	56841	57588	84401	77793	81118	57503	64090	57505	64139	70187	47260	58430
5-oxoproline	144516	143759	147851	135178	199356	205754	133807	151413	183440	149004	138215	137048	146242	149911	158576	160878	235300	175704	183196	164071	184541	172266	208095	176450	183170	193319	169592	205719	162585	189744	144144	169393
adenosine 5'-diphosphate (ADP)	4115	7903	5955	6240	4671	5316	5879	5072	6586	3498	5057	6077	4397	5205	5102	4196	4593	4261	8182	6103	7894	5315	6290	3446	3468	3705	4686	4976	5153	4133	4512	3862
adenosine 5'-triphosphate (ATP)	13914	13837	15548	12134	10135	14878	N	N	8126	14105	14924	3524	15401	8497	12165	N	10788	10278	11192	13401	14986	13384	14547	17867	12919	14022	15370	14680	16035	18502	14185	12007
adenylosuccinate	6904	2890	5967	6627	6214	7153	7106	7798	5843	6735	6418	N	6684	4446	5985	8312	7713	8528	10059	8883	7966	8330	4779	9069	6135	5401	6297	8103	6635	N	8404	7906
adrenate (22:4n6)	2120300	4998730	1394124	2694466	3182799	2686828	2960367	2642178	2043370	1747422	3314752	2349043	2629314	3185217	2022769	3656438	4670237	3129994	3127370	1721481	3747238	1601936	2452988	2947614	2427706	2256457	2613221	1696922	2117306	1835020	3753313	3696892
anserine	11970	10864	16926	15026	14769	18119	17837	16358	13052	12498	12526	11623	18776	15296	17722	18279	20649	16908	13493	19623	17501	21040	21054	23819	21907	16143	16579	18720	18473	16564	20794	22402
arachidate (20:0)	192988	215196	212764	187306	158873	198709	170045	212283	168970	188816	202507	210428	233560	214051	169790	221875	247147	209724	207948	199940	237224	242566	312314	316321	222833	256137	198412	260616	212562	259737	268425	262142
arachidonate (20:4n6)	10980245	7543171	10608726	8729609	5834939	7380029	11183358	13586282	6028624	6580574	11540782	8416923	9683647	9945950	12759404	8106552	13479656	10406506	11339421	12138482	10780242	11307964	12001444	12806751	16188199	11394112	12619637	11691401	10850746	12257127	15824760	11692326
caproate (6:0)	13243	8902	11062	13316	16742	18675	10632	11853	17419	12403	10674	13989	15779	16479	10688	10845	10721	10090	10461	8660	13323	8442	8670	10596	9928	8220	9176	7694	10030	8842	7532	9323
carnosine	39361	41622	62905	54584	51917	61923	63516	53826	50174	49110	51442	37572	48866	56906	65682	66745	98442	72902	73173	111633	88493	104565	88493	100470	115174	81363	103134	92453	100933	87176	116079	117944
cis-aconitate	8594	9072	9635	6759	14168	13442	7295	9038	10887	7350	9335	7965	7790	8380	8825	10735	7228	8128	9369	6166	8318	5945	6605	7299	7080	5042	8174	9439	7759	6619	5919	6822
coenzyme A	9452	10396	9986	8596	5490	5664	8775	11425	9385	9413	11088	4902	9274	8654	9762	11019	11682	13636	17063	10766	11779	9581	11647	13130	7997	8543	10388	10724	8714	5738	10146	9471
dihomo-linoleate (20:2n6)	358948	314967	381247	441428	242402	470951	406851	504059	312906	393730	379944	343618	404845	466969	405997	343043	590731	409985	313561	333658	436984	357252	406089	466792	461067	354232	359463	322766	332890	350054	420469	359928
dihomo-linolenate (20:3n3 or n6)	754774	559099	734228	688808	412204	762429	706186	968150	444367	618376	675065	569818	666578	814229	758454	519578	833038	617252	588259	608472	603873	538435	626679	731582	929935	586934	649332	577814	567151	589975	844139	584586
dihydroxyacetone phosphate (DHAP)	78642	68182	72766	46951	119506	113072	62644	63852	86217	57955	60833	48733	57805	62107	62340	82302	71441	82125	86584	86313	74268	74199	104561	97030	70909	86813	79404	90768	82751	79405	81926	80632
docosadienoate (22:2n6)	37274	36708	47716	45247	19346	41803	37311	46187	34760	33251	37696	33123	42249	38803	44752	37863	47482	32735	33690	39295	48171	45684	55653	60661	48262	42768	41365	42140	37995	41879	60334	43579
docosahexaenoate (DHA; 22:6n3)	4367381	2850037	4163214	2560726	1893841	2647531	4202377	4752041	2329837	2506035	4173824	2294621	2809532	2717925	4296338	2704213	4183772	3399075	4797981	4739251	3384108	3820748	4071212	4349115	5523412	3640441	4642398	3728371	3277394	3891984	5902310	3847199
docosapentaenoate (n3 DPA; 22:5n3)	293602	121122	224944	190373	148692	248556	199115	343235	93969	173399	217811	144834	152350	237258	213592	126554	379105	243052	245503	220717	194683	187866	160733	206268	401895	164116	237635	165617	160378	212474	327806	189621
docosapentaenoate (n6 DPA; 22:5n6)	191316	91930	152637	179993	137770	212275	121269	189903	87756	142341	131238	111071	126390	177847	142473	129859	192075	159532	113034	106150	109566	126455	112278	135471	156944	121122	80848	82497	91334	165456	185653	124261
eicosapentaenoate (EPA; 20:5n3)	104035	57518	74494	90955	69754	56162	154682	119525	53794	73033	121860	69610	67107	82111	139418	64802	69315	47938	86661	101430	71576	79099	65586	91458	147005	52315	129261	68244	56506	72592	130577	88302
eicosenoate (20:1n9 or 11)	605893	622771	738514	616687	379127	506584	730151	777316	515999	511419	719723	497116	652691	624287	694195	706511	892109	787240	846404	1043011	861628	978476	1238931	1421885	1135632	928097	1012790	999346	939903	1051630	1244632	1121521
erucate (22:1n9)	103885	108020	161941	110737	62089	99022	118036	155125	105284	107892	121067	89518	101645	115954	111794	141697	182935	156607	178194	204586	192583	196320	280811	289181	221078	205834	183842	191287	187551	232676	269166	241016
flavin adenine dinucleotide (FAD)	21251	27255	24889	16601	16656	19583	25124	23481	18151	23534	29533	16987	17455	16550	20702	24305	27159	25775	30746	30052	26433	29991	31226	30721	25125	32168	28953	30197	26192	30743	27811	25225
flavin mononucleotide (FMN)	12327	7829	8164	9958	11487	14696	8409	8779	15034	9200	7848	10892	13063	12628	10795	11150	10409	9794	8915	7242	9203	6415	8159	6896	8311	5653	9963	9958	7747	5831	5100	8582
guanosine 5'-diphospho-fucose	13851	12141	11638	12026	11396	16303	11743	10417	13868	10924	11322	11681	12565	10679	11259	13699	11498	11404	10714	10411	11189	9354	10847	11442	8525	10629	10065	10212	9930	9305	8050	9607
histidine	59071	64679	73456	66228	76129	94263	70320	57480	88181	68813	55983	56393	64228	74531	68462	68755	51894	57332	50879	72216	52679	63261	55932	66274	68522	66582	75978	52057	73033	58517	60650	68188
homocarnosine	76106	89602	134502	105518	93389	117033	131901	107849	83300	78370	104543	68978	91389	108391	122493	132980	232410	217756	197120	265409	232451	285050	260277	287734	264452	188545	234787	256919	241350	215409	288363	303948
hypoxanthine	315149	285790	277643	287886	244592	300271	284519	297472	340714	273392	273177	302861	330085	322376	312065	330712	310906	271090	272528	253661	257872	269429	292522	317747	314865	308585	280294	315682	290828	317364	297643	290007
inosine	1796658	1546074	1676801	1613416	1783354	1871191	1626676	1569968	1743281	1684549	1617860	1474924	1692855	1779708	1604347	1809903	1683306	1656195	1603299	1523286	1588923	1632988	1642156	1775585	1525425	1536801	1616486	1634091	1647845	1427400	1591286	1559454
Isobar: fructose 1,6-diphosphate, glucose 1,6-diphosphate, myo-inositol 1,4 or 1,3-diphosphate	11022	4033	10952	6243	24247	18580	11649	6256	8691	9771	8466	N	6782	7259	8955	9604	11572	15230	15768	15898	14472	15383	9708	17471	13587	3123	17482	9747	16746	N	14048	16702
linoleate (18:2n6)	1463452	1286953	1282383	1101648	667987	1117294	1193606	2280257	1205853	1017624	1190559	1236561	1332491	1178820	1371359	1047947	1327004	1058884	1207093	1183021	999897	996500	1062663	1174793	1553584	1194129	1129816	1124427	936485	1206657	1275006	927895
linolenate [alpha or gamma; (18:3n3 or 6)]	114995	67252	89722	76051	71363	66628	97134	155076	85680	58167	84983	65236	87558	67251	105286	62742	68829	51229	73823	87990	47609	53582	46671	71097	128081	55324	82196	54226	42872	63173	92165	55026
maltopentaose	N	N	N	N	14749	11812	N	N	N	N	N	N	N	N	N	N	N	N	N	N	N	N	N	N	N	N	N	N	N	N	N	N
maltotetraose	12220	12521	12939	5046	72445	45657	9575	5393	20437	14264	N	11738	11260	6136	N	13543	N	N	N	N	N	N	N	N	N	N	N	N	N	N	N	N
margarate (17:0)	228134	222812	281800	265809	311208	315858	241272	242673	219809	235852	220789	229912	264414	261706	248153	205241	376730	282612	266926	246321	314791	258128	262062	276662	264887	226692	278730	272029	233283	272672	256168	259249
mead acid (20:3n9)	129907	83588	105949	192795	152770	167518	96250	162804	73874	119786	99377	130451	139235	236597	106919	99286	123393	105550	70604	91992	91082	87556	113915	105306	153650	90985	78842	84291	106769	148768	171574	126938
myristate (14:0)	633136	562730	536417	666905	528381	567660	644868	843539	591044	538062	547872	695800	742590	626072	646755	589040	494609	415596	422233	426309	393516	363930	428784	474113	701440	494900	524563	465344	438648	554971	554115	488056
myristoleate (14:1n5)	19655	14203	12356	11199	21889	9895	9998	27300	24065	14188	12400	17958	22970	14488	9821	14385	11267	8071	6234	11334	8955	16278	14250	5565	25962	N	17992	6535	13522	12375	11690	9566
N-acetylalanine	14986	10753	14269	13827	11865	14688	13541	12329	11384	10099	14430	8239	9489	12863	15176	14173	19100	12720	N	16073	16364	12614	18150	18623	14715	17689	14828	18437	13651	17977	14203	18142
N-acetylaspartate (NAA)	1688895	1610903	1734851	1545071	1319541	1527092	1706010	1708314	1606974	1520081	1697292	1384129	1560915	1578857	1695790	1755455	2120789	2167813	2370085	2224709	2067598	1945541	2120442	2122546	1808490	2034859	2079909	2080307	1914342	1996609	1856835	1760174
N-acetylmethionine	19832	20810	21929	17054	18013	22231	23148	18938	24556	22145	20224	17217	19281	21592	21542	26694	17017	21112	23271	23889	20354	22351	25009	26793	28181	32418	26149	26369	29061	23686	26758	25738
N-acetylthreonine	9963	7769	9121	9163	9100	10226	10971	8723	9651	8782	12343	8752	8163	9193	11068	10746	5929	7714	6459	7642	6159	9232	5848	5803	8507	7254	7394	7243	7025	5547	7077	6304
nonadecanoate (19:0)	26493	28613	22785	30052	25469	29323	28557	33712	12893	26848	31174	26130	33095	19188	35719	24213	35968	32518	31472	35963	33998	32365	34655	45965	34833	30936	31128	32392	27695	34125	30702	33432
oleic ethanolamide	50617	30730	47759	60714	23518	24184	60862	80736	27202	40796	53592	59253	64694	48558	60520	43964	117967	68826	70251	69512	86511	99454	73890	132667	105240	68241	70927	61536	77151	72893	115410	87992
palmitate (16:0)	8802193	8453972	8184279	8411729	6381546	7427580	7933243	10102644	6983032	7312036	8462069	9881090	10286906	8971380	8551604	8174172	10500259	8904551	8677977	8221848	8866313	8700207	10000323	10835258	9958527	9851140	8734330	9996611	8481830	11003558	10312611	9078287
palmitoleate (16:1n7)	1198110	900690	1067069	907520	831908	926876	1061365	1438070	823394	806390	939838	1069054	1128919	1054550	1195724	848904	712891	559355	719451	808510	640803	713239	727542	829694	1137246	734140	910109	670811	755016	914465	1144805	762189
palmitoyl ethanolamide	34374	23102	31503	30336	18773	23913	27937	41650	20335	25886	26784	25136	30181	36369	35647	29312	61629	47234	37789	52546	49837	68940	53467	82967	57019	46438	44388	43383	56393	47213	69258	57565
pelargonate (9:0)	15724	16569	12953	16687	15760	18374	12881	15237	17999	12631	15410	16016	16511	18069	15702	13523	13291	13925	16003	14455	12709	13551	15840	14226	16006	17858	16366	15870	14827	15848	11236	13687
pentadecanoate (15:0)	146142	152465	115022	124756	166180	212310	161859	173196	175302	167878	158436	185681	185447	99625	155488	145676	155024	148234	161884	135472	142866	112401	142730	145452	140780	145516	112046	146181	152402	175293	113643	157476
prostaglandin D2	14339	10555	11423	11838	77569	28586	10814	13365	19494	14271	8608	17108	26262	21652	16168	23540	17574	15348	14421	8850	12882	16468	9942	16187	26621	18171	16415	14909	21350	17618	12143	23780
prostaglandin E2	12851	12516	13784	13929	46995	22570	11914	16119	20858	17880	10839	14436	20258	16690	14778	16934	16527	14726	14677	11221	15852	13594	11754	15289	17408	14866	20409	14091	18944	14093	13784	18740
pseudouridine	26777	19849	23082	28251	25481	27136	24108	21021	24215	24695	21426	19740	24346	25894	21300	24461	13590	14316	16960	15883	15399	14729	13101	16633	17276	12466	15375	13812	14623	12244	16524	18193
S-adenosylhomocysteine (SAH)	17173	16551	18649	19305	13932	17364	18804	21215	18712	17181	18954	18076	20547	20936	22298	23264	23797	20114	18203	18521	19144	19744	20713	22645	21231	17406	18493	20746	17745	19255	21630	18472
stearate (18:0)	11479656	9971268	10303285	11502046	7959330	8879584	11511020	12687650	9151000	9304559	12202477	11871037	13725286	11827417	11959530	11102318	14763313	11833702	10963579	11803517	12144146	12724280	14492769	15178309	14323454	13418070	12527780	14428236	12062684	13986455	14674739	13157035
succinate	15412	N	11374	15167	14267	14350	14403	13735	15418	15585	15303	12374	15814	15336	16334	13501	12874	13295	11538	8967	12564	13101	12904	13153	12291	9438	10908	8474	11477	12472	12955	14354
tauro(alpha + beta)muricholate	5402	5274	4935	11563	3187	8940	9067	7992	13875	5406	4780	7402	8562	9105	8550	7928	19300	8329	5036	4318	5294	9332	6909	10319	12923	7891	12526	6272	5722	3697	12656	6115
taurocholate	18303	13898	17652	44388	11047	21355	31907	25067	25898	21128	13643	21848	29047	34718	31014	31040	29563	15086	10964	3962	5403	9209	9943	17763	22765	10443	21131	7450	5670	5273	21259	11138
UDP-glucuronate	27620	23552	23546	21337	25593	34509	23604	21556	32319	22375	18073	21351	21641	24643	21915	26716	13695	14581	16855	15551	14798	14469	16511	15726	12932	17742	14833	16571	15365	14490	14380	13923
uridine	320390	280442	328438	329711	334805	335784	293211	308406	325638	302328	296170	264130	286682	311418	308337	323911	275243	290533	289973	296530	253756	284384	285072	296502	268352	289674	291453	243276	321557	269647	304547	302988
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention index	quantified m/z	PubChem ID	KEGG ID
10-heptadecenoate (17:1n7)	5558	267.3	5312435
10-nonadecenoate (19:1n9)	5775	295.4	5312513
12-HETE	5295	319.3	5312983
15-HETE	5271	319.3	5280724	C04742
15-methylpalmitate (isobar with 2-methylpalmitate)	5698	269.4	17903417
1-arachidonoylglycerophosphoethanolamine*	5731	500.3	42607465
1-arachidonoylglycerophosphoinositol*	5479	619.4
1-arachidonylglycerol	5937	303.4	5282281	C13857
1-docosahexaenoylglycerol (1-monodocosahexaenoin)	6180	415.3
1-docosahexaenoylglycerophosphocholine (22:6n3)*	5871	641.9
1-docosahexaenoylglycerophosphoethanolamine*	5650	524.3
1-eicosenoylglycerophosphoethanolamine (20:1n9)*	6243.8	506.5
1-linoleoylglycerol (1-monolinolein)	6226	279.2	5283469
1-myristoylglycerol (1-monomyristin)	5965	227.3	79050	C01885
1-oleoylglycerol (1-monoolein)	6457	281.4	5283468
1-oleoylglycerophosphoethanolamine	5928	478.3	9547071
1-oleoylglycerophosphoglycerol*	5586.8	509.5
1-oleoylglycerophosphoinositol*	5577	597.4
1-oleoylglycerophosphoserine	5607	522.3	9547099
1-oleoylplasmenylethanolamine*	6105.2	462.5
1-palmitoleoylglycerophosphoethanolamine*	5661	450.4
1-palmitoylglycerophosphoethanolamine	5940	452.3	9547069
1-palmitoylglycerophosphoglycerol*	5549.7	483.4	3300276
1-palmitoylglycerophosphoinositol*	5573	571.3
1-palmitoylglycerophosphoserine*	5567.3	496.3	9547100
1-palmitoylplasmenylethanolamine*	6153	436.4
1-stearoylglycerophosphoinositol	5800	599.4
1-stearoylglycerophosphoserine*	5798.7	524.4	9547101
1-stearoylplasmenylethanolamine*	6500	464.4
2-arachidonoyl glycerol	5955	303.3	5282280	C13856
2-arachidonoylglycerophosphoinositol*	5456	619.3
2-ethylhexanoate (isobar with 2-propylpentanoate)	3909	143.1	4072356
2-hydroxypalmitate	5508	271.3	92836
2-hydroxystearate	5705	299.4	69417	C03045
2-linoleoylglycerol (2-monolinolein)	5988	279.3	5365676
2-oleoylglycerophosphoethanolamine*	5848	478.3
2-oleoylglycerophosphoglycerol*	5565	509.5
2-oleoylglycerophosphoserine*	5577	522.3
2-palmitoleoylglycerophosphoethanolamine*	5611	450.3
2-stearoylglycerophosphoinositol*	5725	599.4
3-(4-hydroxyphenyl)lactate	1395	181.1	9378	C03672
3'-dephosphocoenzyme A	2010	686.2	444485	C00882
3-indoxyl sulfate	2258	212	10258
5-HETE	5372	319.2	5280733	C04805
5-oxoproline	744	128.2	7405	C01879
adenosine 5'-diphosphate (ADP)	700	426.1	6022	C00008
adenosine 5'-triphosphate (ATP)	700	506	5957	C00002
adenylosuccinate	569	462.1	195	C03794
adrenate (22:4n6)	5684	331.3	5497181	C16527
anserine	1126	239.2	112072	C01262
arachidate (20:0)	6282	311.3	10467	C06425
arachidonate (20:4n6)	5525	303.4	444899	C00219
caproate (6:0)	2766	115.2	8892	C01585
carnosine	813	225.2	439224	C00386
cis-aconitate	603	173.1	643757	C00417
coenzyme A	1600	766.1	317	C00010
dihomo-linoleate (20:2n6)	5722	307.3	6439848	C16525
dihomo-linolenate (20:3n3 or n6)	5600	305.4	5280581	C03242
dihydroxyacetone phosphate (DHAP)	611	169	668	C00111
docosadienoate (22:2n6)	6017	335.4	5282807	C16533
docosahexaenoate (DHA; 22:6n3)	5518	327.3	445580	C06429
docosapentaenoate (n3 DPA; 22:5n3)	5574	329.4	6441454	C16513
docosapentaenoate (n6 DPA; 22:5n6)	5625	329.4	6441454	C16513
eicosapentaenoate (EPA; 20:5n3)	5442	301.3	446284	C06428
eicosenoate (20:1n9 or 11)	5955	309.4	5282768
erucate (22:1n9)	6273.3	337.4	5281116	C08316
flavin adenine dinucleotide (FAD)	2413	784.1	643975	C00016
flavin mononucleotide (FMN)	2395	455.1	710	C00061
guanosine 5'-diphospho-fucose	797	588.1
histidine	757	154.1	6274	C00135
homocarnosine	862	239.2	10243361	C00884
hypoxanthine	1313	135.1	790	C00262
inosine	1600	267.2	6021	C00294
Isobar: fructose 1,6-diphosphate, glucose 1,6-diphosphate, myo-inositol 1,4 or 1,3-diphosphate	572	339
linoleate (18:2n6)	5533	279.3	5280450	C01595
linolenate [alpha or gamma; (18:3n3 or 6)]	5450	277.3	5280934	C06427
maltopentaose	1100	827.1	13489094	C06218
maltotetraose	965	665.1	446495	C02052
margarate (17:0)	5733	269.3	10465
mead acid (20:3n9)	5642	305.4	5312531
myristate (14:0)	5439	227.3	11005	C06424
myristoleate (14:1n5)	5338	225.3	5281119	C08322
N-acetylalanine	882	130.1	88064	C02847
N-acetylaspartate (NAA)	620	174.1	65065	C01042
N-acetylmethionine	1805	190.1	448580	C02712
N-acetylthreonine	846	160.1	152204	C01118
nonadecanoate (19:0)	6073	297.3	12591	C16535
oleic ethanolamide	6553	324.5	5283454
palmitate (16:0)	5619	255.3	985	C00249
palmitoleate (16:1n7)	5477	253.3	445638	C08362
palmitoyl ethanolamide	6416	298.4	4671	C16512
pelargonate (9:0)	4847	157.2	8158	C01601
pentadecanoate (15:0)	5522	241.3	13849	C16537
prostaglandin D2	4657	351.2	448457	C00696
prostaglandin E2	4562	351.3	5280360	C00584
pseudouridine	1104	243.1	15047	C02067
S-adenosylhomocysteine (SAH)	1821	383.1	439155	C00021
stearate (18:0)	5886	283.4	5281	C01530
succinate	618	117.1	1110	C00042
tauro(alpha + beta)muricholate	4743.7	514.4	168408
taurocholate	5122	514.3	6675	C05122
UDP-glucuronate	594	579.1	17473	C00167
uridine	1430	243.1	6029	C00299
METABOLITES_END
#END