#METABOLOMICS WORKBENCH araskind_20170802_132352 DATATRACK_ID:1180 STUDY_ID:ST000841 ANALYSIS_ID:AN001349 PROJECT_ID:PR000599
VERSION             	1
CREATED_ON             	August 9, 2017, 11:32 am
#PROJECT
PR:PROJECT_TITLE                 	Prelim data for NIH exercise consortium
PR:PROJECT_TYPE                  	MS analysis
PR:PROJECT_SUMMARY               	Plasma samples before and after exercise training in obese adults
PR:INSTITUTE                     	University of Michigan
PR:DEPARTMENT                    	Kinesiology
PR:LABORATORY                    	Horowitz Lab
PR:LAST_NAME                     	Horowitz
PR:FIRST_NAME                    	Jeff
PR:ADDRESS                       	Ann Arbor, MI
PR:EMAIL                         	jeffhoro@umich.edu
PR:PHONE                         	734-647-3354
#STUDY
ST:STUDY_TITLE                   	Metabolomics of muscle in insulin sensitive and resistant obese indivduals.
ST:STUDY_TYPE                    	MS analysis
ST:STUDY_SUMMARY                 	"OC" samples: muscle biopsy samples collected from insulin sensitive / insulin
ST:STUDY_SUMMARY                 	resistant obese indivduals before undergoing a hyperinsulinemic-euglycemic
ST:STUDY_SUMMARY                 	clamp. Subjects were previously categorized for the rate of fatty acid release
ST:STUDY_SUMMARY                 	from adipose tissue into the bloodstream as a measure of insuline resistance.
ST:STUDY_SUMMARY                 	Low-FA, Med-FA, and High-FA stand for low, medium, and high rate of release.
ST:INSTITUTE                     	University of Michigan
ST:DEPARTMENT                    	Biomedical Research Core Facilities
ST:LABORATORY                    	Metabolomics core
ST:LAST_NAME                     	Kachman
ST:FIRST_NAME                    	Maureen
ST:ADDRESS                       	6300 Brehm Tower, 1000 Wall Street, Ann Arbor, MI 48105-5714
ST:EMAIL                         	mkachman@med.umich.edu
ST:PHONE                         	(734) 232-8175
ST:NUM_GROUPS                    	4
ST:TOTAL_SUBJECTS                	28
#SUBJECT
SU:SUBJECT_TYPE                  	HUMAN
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	SU0013583	S00020427	Subject group:LOW-FA	
SUBJECT_SAMPLE_FACTORS           	SU0013584	S00020428	Subject group:LOW-FA	
SUBJECT_SAMPLE_FACTORS           	SU0013585	S00020429	Subject group:MID-FA	
SUBJECT_SAMPLE_FACTORS           	SU0013586	S00020430	Subject group:LOW-FA	
SUBJECT_SAMPLE_FACTORS           	SU0013587	S00020431	Subject group:LOW-FA	
SUBJECT_SAMPLE_FACTORS           	SU0013588	S00020432	Subject group:MID-FA	
SUBJECT_SAMPLE_FACTORS           	SU0013589	S00020433	Subject group:LOW-FA	
SUBJECT_SAMPLE_FACTORS           	SU0013590	S00020434	Subject group:LOW-FA	
SUBJECT_SAMPLE_FACTORS           	SU0013591	S00020435	Subject group:MID-FA	
SUBJECT_SAMPLE_FACTORS           	SU0013592	S00020436	Subject group:LOW-FA	
SUBJECT_SAMPLE_FACTORS           	SU0013593	S00020437	Subject group:MID-FA	
SUBJECT_SAMPLE_FACTORS           	SU0013594	S00020438	Subject group:MID-FA	
SUBJECT_SAMPLE_FACTORS           	SU0013595	S00020439	Subject group:HIGH-FA	
SUBJECT_SAMPLE_FACTORS           	SU0013596	S00020440	Subject group:HIGH-FA	
SUBJECT_SAMPLE_FACTORS           	SU0013597	S00020441	Subject group:MID-FA	
SUBJECT_SAMPLE_FACTORS           	SU0013598	S00020442	Subject group:LOW-FA	
SUBJECT_SAMPLE_FACTORS           	SU0013599	S00020443	Subject group:MID-FA	
SUBJECT_SAMPLE_FACTORS           	SU0013600	S00020444	Subject group:MID-FA	
SUBJECT_SAMPLE_FACTORS           	SU0013601	S00020445	Subject group:HIGH-FA	
SUBJECT_SAMPLE_FACTORS           	SU0013602	S00020446	Subject group:MID-FA	
SUBJECT_SAMPLE_FACTORS           	SU0013603	S00020447	Subject group:HIGH-FA	
SUBJECT_SAMPLE_FACTORS           	SU0013604	S00020448	Subject group:HIGH-FA	
SUBJECT_SAMPLE_FACTORS           	SU0013605	S00020449	Subject group:HIGH-FA	
SUBJECT_SAMPLE_FACTORS           	SU0013606	S00020450	Subject group:HIGH-FA	
SUBJECT_SAMPLE_FACTORS           	SU0013607	S00020451	Subject group:HIGH-FA	
SUBJECT_SAMPLE_FACTORS           	SU0013608	S00020452	Subject group:HIGH-FA	
SUBJECT_SAMPLE_FACTORS           	SU0013609	S00020453	Subject group:N/A	
SUBJECT_SAMPLE_FACTORS           	SU0013610	S00020454	Subject group:N/A	
#COLLECTION
CO:COLLECTION_SUMMARY            	-
#TREATMENT
TR:TREATMENT_SUMMARY             	-
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	-
SP:SAMPLEPREP_PROTOCOL_FILENAME  	A003_-_Untargeted_Metabolomics.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Agilent
CH:COLUMN_NAME                   	Waters Acquity HSS T3 (50 x 2.1mm, 1.8um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:ANALYSIS_PROTOCOL_FILE        	A003 - Untargeted Metabolomics.pdf
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Agilent 6530 QTOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_RESULTS_FILE               	ST000841_AN001349_Results.txt	UNITS:counts
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	counts
MS_METABOLITE_DATA_START
Samples	S00020427	S00020428	S00020429	S00020430	S00020431	S00020432	S00020433	S00020434	S00020435	S00020436	S00020437	S00020438	S00020439	S00020440	S00020441	S00020442	S00020443	S00020444	S00020445	S00020446	S00020447	S00020448	S00020449	S00020450	S00020451	S00020452	S00020453	S00020454
Factors	Subject group:LOW-FA	Subject group:LOW-FA	Subject group:MID-FA	Subject group:LOW-FA	Subject group:LOW-FA	Subject group:MID-FA	Subject group:LOW-FA	Subject group:LOW-FA	Subject group:MID-FA	Subject group:LOW-FA	Subject group:MID-FA	Subject group:MID-FA	Subject group:HIGH-FA	Subject group:HIGH-FA	Subject group:MID-FA	Subject group:LOW-FA	Subject group:MID-FA	Subject group:MID-FA	Subject group:HIGH-FA	Subject group:MID-FA	Subject group:HIGH-FA	Subject group:HIGH-FA	Subject group:HIGH-FA	Subject group:HIGH-FA	Subject group:HIGH-FA	Subject group:HIGH-FA	Subject group:N/A	Subject group:N/A
ARACHIDONIC ACID (M-H)-	248151	291971	201498	85736	221347	166670	436364	151294	125399	176433	192931	317233	203854	715418	294690	353695	645744	323238	982007	505362	383798	383167	399351	180259	312088	292949	531670	459720
SUBERIC ACID (M-H)-	11117	10551	11047	8043	6547	8690	7316	7596	8651	7001	15949	9460	27168	14395	18037	16653	23540	9944	27991	9512	9271	8445	22724	12141	10138	10986	8745	10032
PHYTANIC ACID (M-H)-	2441	2538	2818		2615	2255	4063	1947	1951	2128	2055	2743	3021	3756	2797	3595		2251	3695	3692	2433	3231	2979	1967	1505	2565	3432	1981
2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)-	49345	77394	46202		45585	310931	32365	42930	18992	35115	41070	54594	58207	33398	80357	39296	141234	15438	52634	57680	100566	95459	34856	24253	56677	38314	106464	91188
THEOPHYLLINE (M-H)-	31399	15751	36528				13191	18115	5682	17349	22264	21378		55992	33360	29342	268503				36880				17779		390379	
PANTOTHENIC ACID (M+Cl)-	67251	94934	68994		44535	4748	48272	25234	87984	17345	89592	68773	29183	97234	130778	59691	267074	25719	72999	58487	41125	254488	49206	93308	234218	21437	288495	111829
CIS-11-EICOSENOIC ACID (M-H)-	15352	17890	16963	4445	14948	29070	56830	6632	8602	11039	12343	12726	12563	66468	24865	20908	31422	13992	18842	13024	11431	15288	27085	8506	13438	12187	19770	10479
18:0 LYSO-PE (M-H)-	172117	180779	182872	28935	165082	114965	251008	188745	131732	103842	160993	183903	217399	290784	164607	224775	350637	151447	252401	307149	238571	215137	179714	141707	289769	232873	332078	467953
PHENYLALANINE (M-H)-	34397	52345	21150		40876	16739	27870	18762	19759	20379	29876	45738	30693	44187		40569	85299	20209	41243	94121	38342	57610	37498	34075	81383	29470	82156	96254
ERUCIC ACID (M-H)-	10848	9864	10562	5325	9485	10063	16657	12351	7276	10571	7121	10211	8154	18340	8279	9627	12334	7851	10284	7062	6902	8029	9269	5259	6472	6099	8790	6598
CITRAMALIC ACID (M-H)-	55392	43728	26977			37486	17307			41631	15630	62403	27081		99784	74478	80253	22653	22856				15364	104839	33336	24559		67749
MYRISTIC ACID (M-H)-	36677	25034	38622	27206	26228	37379	187707	30167	27025	41111	18451	19293	22012	65868	21732	39426	23578	24797	43077	30469	25261	38500	27946	37433	14431	30764	16814	26065
TYROSINE (M-H)-	5104	5612			6683	2928	5826	2690	3193	2764	6291	6402	5684	8687	4579	4033	6033	3595	10375	22393		14042	7232	6528	9037	11670	11488	17881
BENZOIC ACID (M-H)-	40249	54011	29154	10805	35900	32787	32452	39891	29000	29465	41201	46681	39792	36968	34945	50822	50556	24053	41684	58576	36765	47455	40780	36185	63040	41968	53012	80378
ADIPIC ACID (M-H)-	11128	10902	22070	14044	10340	21605	21069	20998	20863	17242	15605	23587	34695	27311	7443	18803	25981	23799	6838	6177	19597	8996	23425	16501	8436	16716	4427	7058
STEARIC ACID (M-H)-	831650	597394	662622	514157	608163	640051	632721	424754	752348	607234	569199	750129	510113	793015	609414	564260	614681	546813	725076	538504	489930	448964	630052	380698	734821	481995	451190	458150
HEPTADECANOIC ACID (M-H)-	39369	30904	29068	19520	26584	41458	136371	22898	26571	34475	16071	35141	29425	40838	31650	35648	42177	28593	61940	60679	35493	32651	34685	28093	32014	38983	45166	49183
INOSINE 5'-PHOSPHATE (M-H)-	33947	22905	26948	368879	349004	557565	403758	287656	414547	516017	412169	260852	361733	593889	35529	492426	32839	423630	5241	5991			244179	47280	51461			
CORTISONE (M+Cl)-	11407	17301	5456		16322	7901	14417	11325	6324	3363	6415	7983	11663	8394	15858	11086	20662	9126	12643	15412	8468	12294	9360	8537	7268	6436	19032	25190
LIGNOCERIC ACID (M-H)-	2621		2328	3541		5165	5822	1644	2917	9224	4173	1153	2100	3982	2015	1702		4529		1192		1717	1426	2730	1293	2874		1323
TRICOSANOIC ACID (M-H)-	5501	1693	2036	2812	1507	2960	4528	2635	3143	4348	3602	1794	3639	5090	2461	2241	1604	3413	2325	1324	1837	2208	2366	2988	1802	2897		1455
NERVONIC ACID (M-H)-	6341	9337	8502	4343	10174	8614	19741	10674	4155	6052	7561	5049	5131	30818	8909	8756	10769	11482	4046	3425	2395	4859	5727	2861	3409	2615	5365	2965
4-HYDROXYBENZOIC ACID (M-H)-	5757	253303	138394	96233	85597	171855	146207	75670	66855	87850	143126	70966	129626	372598	212043	153860	209763	169307	336404	121138	110097	59165	114665	230029	95145	71873	128041	248453
5-OXOPROLINE (M-H)-	729695	634596	375690	134460	456889	255847	461652	272225	347183	188898	382737	407518	661330	461263	647904	493735	680417	256461	1584762	1671686	723053	824657	575473	1315722	1120834	315670	1320841	2505254
CITRIC ACID (M-H)-	41997	23355	20151	100973	89588	95876	119743	142471	154555	97918	106085	26635	109840	277431	40439	190688	49174	101297	125628	114017	79314	125443	105970	92558	118911		210130	190596
SUCCINIC ACID (M-H)-	722655	935541	1306119	252627	1684440	697713	1566071	2553811	2161904	789930	1964539	256680	1120347	895571	1952440	1331534	2370509	1689929	770479	381012	445340	363757	592737	895288	435989	488114	287717	803754
URIDINE (M-H)-	25804	37195	33692	4800	21172		46302		11348	21813	15449	38629	67412	147508	47727	56880	29331	16549	43577	32641	39732	33787	38190	10328	41230	22210		
ARACHIDIC ACID (M-H)-	13808	10748	12280	16348	9325	11316	17577	11080	10786	13445	12121	12588	10268	22222	14116	10613	10527	12848	14892	8538	7302	6393	9690	7043	9774	7430	5954	7147
TRANS-ACONITIC ACID (M-H)-	111101	51948	56923	33493	91237	32637	49163	82246	119313	24289	89599	32099	108933	233859	112389	191047	109804	43532	103232	95774	56170	115007	65864	81006	91724	22883	161341	149861
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-	874562	529761	601461	678567	492100	609160	545755	658343	619999	764089	700724	706333	605919	620343	542689	515286	518941	543255	515254	411279	348287	385326	536994	518366	418613	397762	436555	401063
DOCOSAHEXAENOIC ACID (M-H)-	18949	33283	35998	20737	25954	17068	37027	29934	11792	19025	16428	23607	23663	69998		39632	59659	36987	63137	48178	33751	37227		19869	16728	26466	72627	34617
16:0 LYSO PC (M+HCOO)-	35340	50914	52533		34925	20359	41067	25243	32100	18058	47895	52898	34891	36707	64007	67586	76809	43653	64396	79271	44414	70307	63192	28098	44564	40239	95413	71552
INOSINE (M+Cl)-	258824	427315	338831	13723	241801	91809	247390	74829	75239	150977	196816	1325264	802324	640600	531935	41486		246588	36607	22571			585672	27344	91681	15592		46450
INOSINE (M-H)-	358945	782709	544123	33449	349485	205582	364592	142881	173763	120813	317448	1812354	888118	943847	516779	3835335	1486472	310895	98253	54939	19741	12948	1376912	43646	139012	97436	35271	48281
GLYCERIC ACID (M-H)-	14661		17674	38164		50558	46708	20431		30605	29760	40313	24623		19986	27834		25639	75639	130931	72405	45854	29142	21198	78173	31814	85047	37096
TRANS-VACCENIC ACID (M-H)-	487766	747154	459104	215663	451417	815166	1882616	230117	291304	404728	371589	520136	473691	3650494	1148499	1100574	1212642	525852	991649	898147	576500	528981	756273	392931	468720	590025	941822	703146
ALPHA-LINOLENIC ACID (M+HCOO)-	42505	25618	35033	111881	24842	68876	70818	36677	43257	50382	32096	44710	27474	63354	25407	39065	15619	55020	59210	29833	32598	20805	28882	34143	29186	37220	18678	17354
AZELAIC ACID (M-H)-	34591	25850	35862	31107	23625	27055	23138	21278	24553	23660	42068	24871	65577	37391	44410	50023	45977	21857	77137	30100	25589	28136	51795	52232	37297	28427	24019	31251
4-NITROPHENOL (M-H)-	123135	113888	101752	71572	96487	103898	93690	104662	113786	117654	145355	109372	119780	112520	107423	108558	109365	96655	85359	92941	87211	87761	101891	102338	106958	102668	93610	134615
LAURIC ACID (M-H)-	16635	20452	11857	9846	14080	13967	23533	14493	13256	12094	16820	16447	16766	15168	21897	15309	19553	13829	14815	14755	15710	11698	12438	13640	13374	13082	13906	12635
N-ACETYL-L-ALANINE (M-H)-	66959	64790	58152		77268	26816	45678	32388	35419	18610	38811	44449	44581	47332	67978	33366	85441	35909	89517	124415	75034	98434	56690	52961	100516	42965	131028	110237
PALMITIC ACID (M-H)-	538291	383984	403722	365484	371550	497315	848626	255265	542989	398678	384621	442088	303377	668379	397639	363226	329449	371923	500875	375844	326303	311597	407882	336445	506442	372048	294786	359232
RETINOIC ACID (M-H)-	2606	2196	3551	1815	4145	2846	2652	3428	2379	2143	7424	3426	11044	5044	5147	4986	5671	4220	5656	5547	4756	4150	4402	2596	15451	8653	8259	8053
MANDELIC ACID #2 (M-H)-	68495	4270532	4395466	4586554	3001816	8192738	2188069	2442412	1246130	2313918	4260911	3637450	5799650	4864925	3344826	5202471	3613798	2967544	11100313	3853389	3429970	2396186	5878886	8051595	3787161	633926	3131098	5920280
ZEATIN [ISTD] (M+Cl)-	343777	316676	317161	77970	287524	281158	277049	266119	271558	290930	300027	293568	303063	301369	346065	338082	381421	286461	143513	284813	253532	309570	300482	297855	323178	254191	363621	336371
URIC ACID (M-H)-	24393	65450	24925	43335	68859	3613	7304	123475			1737	45202	40945	108229	97239	1858	15613	8010	275270	276007	20690	107520	135718		13548		236665	12458
MALIC ACID (M-H)-	4208987	4684092	4770442		6171732	2979516	4455503	5411601	5243024	3836840	4057056	3779526	5790482	5813578	3491070	5907050	5197401	3789792	1435258	2497642	2780587	2434437	3863418	4883687	5885631	2593126	9642940	2754157
PALMITOLEIC ACID (M-H)-	66288	87962	49250	18004	45108	100152	955789	25967	45671	59666	41370	39306	42382	199229	70877	64403	83464	38113	52759	67886	57976	49972	59380	62975	50039	74227	65513	77029
L-[15N]ANTHRANILIC ACID [ISTD] (M-H)-	870457	419260	551289	509046	596694	597734	600888	671622	696343	783590	716384	751749	595970	634743	592037	93308	617668	607733	1800441	669506	603953	692497	657474	513788	724922	725802	778128	87742
OLEOYL-GLYCEROL (M+HCOO)-	19902	31976	16148	6365	22693	15433	34072	17418	12366	17462	22584	60697	35069	52404	24646	57702	57601	22656	9360	7133	11264	6029	21488	8741	10339	7226	9025	5080
TRICARBALLYLIC ACID (M-H)-[-H2O]	288155	424833	99216	11452	24039	162549	80810	23150	34617	226200	203826	432550	34331		272005	71748	82789	356609	8112	53452	34424	53498	97849	86222	223608		95435	7930
PANTOTHENIC ACID (M-H)-	353859	570691	435874	25216	284159	39976	290505	181570	615313	126042	598174	427018	194849	680623	738300	348710	2107736	172333	469986	377871	261769	1497172	316685	613645	1644650	162855	2522957	621834
LINOLEIC ACID (M-H)-	454136	688316	488340	414570	619515	636700	903584	579989	527190	528587	479718	473200	500250	1232059	635902	618832	626687	524671	611532	600443	558699	522777	588638	525275	480476	588435	595551	728188
URIDINE (M+Cl)-	124316	271296	159603	28953	188495	160544	425263	111012	173822	183515	195037	304026	682689	1566956	372546	540010	401192	153591	246911	287958	240206	197165	209499	94549	176685	246371	140112	240115
ALPHA-HYDROXYISOBUTYRIC ACID (M-H)-	20584	28907	40112		27265	18507	23932	32774	25557	19254	32977	29230	26318	39709	21314	14128	47711	16429	62818	68398	71525	100176	18931	20908	44745	33072	136417	133709
SALICYLATE #2 (M-H)-	56657	13419	12254	5622	12612	10075	10717	10432		11676	20452	11241	10814	11715	15194	10542	12242	8877	13589	11232	14282	18957	11482	12904	18272	15738	125084	17259
CORTISOL (M+HCOO)-	12327	27142	6036		18361	8956	14160	19586	6017	3591	7360	4680	13654	5525	26633	13921	43458	13176	9318	25911	14172	12551	7671	6712	6312	10513	39428	40281
BEHENIC ACID (M-H)-	16694	11436	16009	9950	9820	12322	25113	16696	16275	17800	17889	10740	14231	38480		14934	19597	14900	16696	10207	9613	10521		11292	12948	9417	7760	
2-DEOXY-D-GLUCOSE (M+Cl)-		35055	25138	7684		13608	7899	9767		6123		16543	12305	3248	7080	5085		9879		31450	14180	13611	9199	6251		46052		25282
PHTHALIC ACID (M-H)-	17084	17579	18172	6864	12025	12333	12206	11466	13960	12828	15285	13866	16776	12619	18168	16813	16295	11398	11830	13539	11095	15307	13042	14580	14156	11787	12219	17063
PYRUVIC ACID (M-H)-	36402	60178	14956	30462	17112	71737	45153	25998	16903	41491	62498	66269	18916		83972	61356	54717	36380	13796	49771	74663	22864	61850	42457	70782	26899	30519	13693
3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)-	32048	39657	35648		25145		6841	13254		6165	19589	26221	15846	16371	53319	29889	78979	16945	23622	34896	28068	42509	23238	20491	36185	6976	62853	65020
ISOCITRIC ACID (M-H)-	34189	27948	31492	26503	15003	35070	27896	30870	58313	73475	38434	30616	22449	28546	36848	38214	18097	29090	26738	44231	36045	28575	33062	26519	36285	48384	49629	51923
3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)-	28701	27967	22703	3268	35517	10457	15634	19375	11918	8727	21786	33155	21062	22089	39799	22272	70850	14387	14870	40957	23770	34955	19191	11957	31512	14790	47451	53527
GLUCONIC ACID (M-H)-	3913	20326	17296	10187		23419			12851	10997	12882	6937				13330	8895	15439			47408		11752	51671				
3-METHYLXANTHINE (M-H)-	22442	32409	7083		12480		13912				10570	8303		3681	127506	47931	21774	8410	9503	8601	13560	1009	4204		91263	6522	111178	
CARNOSINE (M-H)-	8232	11870	40557	35319	5933			19705	26176	39552	12891	25292	7774	49283	18906			10260		12464	7374			32195	5254	16037	33699	2983
ALPHA-KETO-GLUTARIC ACID (M-H)-	379880	306002		107632	932427		297910	240018	917381	494011	478933	232836	406884		353261	883260	184706	1450891				658500	219263	450580	459132			
2-OXOADIPIC ACID (M-H)-	276351	57671	119889		19398	47235	34217	17972	32235	36320	49996	263604	29344	7935	214691	51193		97227			10012	15768	35273	20509	293106			12207
5'-METHYLTHIOADENOSINE (M+Cl)-	16162	20794	9445		11930	5691	8278	6495	8635	6891	11660	12566	11141	10503	15766	13215	29132	8710	18261	29285	17911	19430	8667	9389	21881	16814	42082	51682
GLUTATHIONE (OXIDIZED) (M-H)-	107541	84338	169723	26266	128223	69286	90436	63638	173340	102076	199679	75389	83031	93711	84442	68208	124155	96180	304515	293907	275012	357443	88318	115014	128709	227049	381598	447457
FUMARIC ACID (2M-H)-	65800	85940	71240		50097		32030	50192	41638	44371	52044	52294	50956	132563		63568	61820		99112	111564	90050	114053	40116	60266	83409	33483	183875	102370
MALEIC ACID (M-H)-	348402	269405	200411	195117	419585	215187	204473	293769	230280		207520	232064	305259	664528	214063	376163	234041	132131	427576	509216	383564	474970	344209	300774	395224	118016	744729	492976
3-DEHYDROSHIKIMIC ACID (M-H)-	245283	61523			235850		31885	63382	145301	92967	139857	71453			36935	423791		380167			59519	78891	54559	114139	164046		46074	77651
NAD (M-H)-	5984	3040	2931	1035	4382	1840	2819	3954	7982	5344	8440		1670		2309		1930	3718	7636	5946	13249	13148	3648	8542	5422	11319	15568	11223
MALIC ACID (M-H)+[-H2O]	207250	237989	151548		280713	166535	228119	401646	385488	223104	225882	16770	305133	481702	204756	274442	144083	200882	371752	378657	408727	397266	280318	307851	255157	232462	459962	442512
FUMARIC ACID (M-H)-	511415	653638	332772	195117	282828	215231	272676	322311	301139	398476	275101	393019	346711	863208	376695	362658	267745	236227	517100	699556	605223	704264	286095	470177	616206	239189	1082454	605463
CREATINE (M-H)-	19793	16053	18106	31260	19624	34397	19801	12907	20524	31572	22487	19782	18384	19556	6227	23857	20070	18433	5428	16395	27014	15698	24437	42213	24823	28972	19867	16544
PHOSPHOCREATINE (M-H)-		2616					7198			16978					3626			1249	81462	100399	84859	143951	2896	24800	39819	128470	146830	104959
CIS-7,10,13,16-DOCOSATETRAENOIC ACID (M+HCOO)-	5182	2108	4399	2478	1976	8832	10022	2737	1941	3886	2330	2912	2154	13138	3290	4295	2092	5572	6031	2580	2258	2888	3849	2322	2134	3548	2350	3262
THYMINE-D4(METHYL-D3,6-D1) [ISTD] (M-H)-	724895	532992	622328	968532	632041	816744		825213	739243	897927	830670	557424	652099		462600	401141	417477		998545	994367	843173	850187	708351	343633	710003	1086377	844033	189717
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	moverz_quant	ri	ri_type	pubchem_id	inchi_key	kegg_id	other_id	other_id_type
ARACHIDONIC ACID (M-H)-	304.2405	22.709	Time, min	444899
SUBERIC ACID (M-H)-	174.0884	8.145	Time, min	10457
PHYTANIC ACID (M-H)-	312.3019	23.257	Time, min	10380830
2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)-	118.0627	3.41	Time, min	853180
THEOPHYLLINE (M-H)-	180.0631	4.4	Time, min	2153
PANTOTHENIC ACID (M+Cl)-	219.1105	3.196	Time, min	6613
CIS-11-EICOSENOIC ACID (M-H)-	310.287	23.252	Time, min	5282768
18:0 LYSO-PE (M-H)-	481.3176	22.687	Time, min	9547068
PHENYLALANINE (M-H)-	165.0785	2.486	Time, min	6140
ERUCIC ACID (M-H)-	338.3185	23.646	Time, min	5281116
CITRAMALIC ACID (M-H)-	148.0366	1.383	Time, min	441696
MYRISTIC ACID (M-H)-	228.2088	22.453	Time, min	11005
TYROSINE (M-H)-	181.0718	1.357	Time, min	6057
BENZOIC ACID (M-H)-	122.0366	4.906	Time, min	243
ADIPIC ACID (M-H)-	146.0582	3.578	Time, min	196
STEARIC ACID (M-H)-	284.272	23.18	Time, min	5281
HEPTADECANOIC ACID (M-H)-	270.2556	23.011	Time, min	10465
INOSINE 5'-PHOSPHATE (M-H)-	348.0475	0.987	Time, min	8582
CORTISONE (M+Cl)-	360.1921	13.305	Time, min	222786
LIGNOCERIC ACID (M-H)-	368.3652	24.704	Time, min	11197
TRICOSANOIC ACID (M-H)-	354.3494	24.356	Time, min	17085
NERVONIC ACID (M-H)-	366.3488	24.133	Time, min	5281120
4-HYDROXYBENZOIC ACID (M-H)-	138.0315	4.068	Time, min	135
5-OXOPROLINE (M-H)-	129.0424	1.164	Time, min	7405
CITRIC ACID (M-H)-	192.0269	1.018	Time, min	311
SUCCINIC ACID (M-H)-	118.0266	1.302	Time, min	1110
URIDINE (M-H)-	244.0692	1.37	Time, min	6029
ARACHIDIC ACID (M-H)-	312.3028	23.575	Time, min	10467
TRANS-ACONITIC ACID (M-H)-	174.0166	1.125	Time, min	444212
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-	206.0838	3.607	Time, min	16217285
DOCOSAHEXAENOIC ACID (M-H)-	328.2404	22.696	Time, min	445580
16:0 LYSO PC (M+HCOO)-	495.3323	22.251	Time, min	460602
INOSINE (M+Cl)-	268.0808	1.82	Time, min	6021
INOSINE (M-H)-	268.0808	1.82	Time, min	6021
GLYCERIC ACID (M-H)-	106.0266	0.75	Time, min	439194
TRANS-VACCENIC ACID (M-H)-	282.2565	22.93	Time, min	5281127
ALPHA-LINOLENIC ACID (M+HCOO)-	278.2222	22.852	Time, min	5280934
AZELAIC ACID (M-H)-	188.1046	10.635	Time, min	2266
4-NITROPHENOL (M-H)-	139.0267	6.991	Time, min	980
LAURIC ACID (M-H)-	200.1771	21.741	Time, min	3893
N-ACETYL-L-ALANINE (M-H)-	131.0588	1.493	Time, min	88064
PALMITIC ACID (M-H)-	256.2406	22.852	Time, min	985
RETINOIC ACID (M-H)-	300.2105	22.269	Time, min	444795
MANDELIC ACID #2 (M-H)-	152.0475	8.648	Time, min	11914
ZEATIN [ISTD] (M+Cl)-	219.112	3.875	Time, min	449093
URIC ACID (M-H)-	168.0274	1.041	Time, min	1175
MALIC ACID (M-H)-	134.0217	0.751	Time, min	222656
PALMITOLEIC ACID (M-H)-	254.2246	22.591	Time, min	445638
L-[15N]ANTHRANILIC ACID [ISTD] (M-H)-	138.0446	5.287	Time, min	227
OLEOYL-GLYCEROL (M+HCOO)-	356.2926	22.658	Time, min	5319879
TRICARBALLYLIC ACID (M-H)-[-H2O]	176.0319	1.349	Time, min	14925
PANTOTHENIC ACID (M-H)-	219.1106	3.197	Time, min	6613
LINOLEIC ACID (M-H)-	280.2407	22.723	Time, min	5280450
URIDINE (M+Cl)-	244.0697	1.37	Time, min	6029
ALPHA-HYDROXYISOBUTYRIC ACID (M-H)-	104.0474	1.713	Time, min	11671
SALICYLATE #2 (M-H)-	138.0316	8.134	Time, min	338
CORTISOL (M+HCOO)-	362.2086	13.722	Time, min	5754
BEHENIC ACID (M-H)-	340.3331	24.062	Time, min	8215
2-DEOXY-D-GLUCOSE (M+Cl)-	164.0686	0.736	Time, min	439268
PHTHALIC ACID (M-H)-	166.0256	4.722	Time, min	1017
PYRUVIC ACID (M-H)-	88.0163	0.742	Time, min	1060
3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)-	162.0516	1.58	Time, min	1662
ISOCITRIC ACID (M-H)-	192.0269	0.748	Time, min	5318532
3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)-	182.0578	3.755	Time, min	440177
GLUCONIC ACID (M-H)-	196.0571	0.765	Time, min	10690
3-METHYLXANTHINE (M-H)-	166.0494	2.436	Time, min	70639
CARNOSINE (M-H)-	226.1065	0.629	Time, min	439224
ALPHA-KETO-GLUTARIC ACID (M-H)-	146.0215	0.91	Time, min	51
2-OXOADIPIC ACID (M-H)-	160.0368	1.332	Time, min	71
5'-METHYLTHIOADENOSINE (M+Cl)-	297.0889	4.458	Time, min	439176
GLUTATHIONE (OXIDIZED) (M-H)-	612.1519	1.361	Time, min	65359
FUMARIC ACID (2M-H)-	116.0108	1.25	Time, min	444972
MALEIC ACID (M-H)-	116.0111	1.098	Time, min	444266
3-DEHYDROSHIKIMIC ACID (M-H)-	172.0355	1.022	Time, min	439774
NAD (M-H)-	663.1092	1.034	Time, min	5893
MALIC ACID (M-H)+[-H2O]	134.0229	0.75	Time, min	222656
FUMARIC ACID (M-H)-	116.0111	1.25	Time, min	444972
CREATINE (M-H)-	131.069	0.701	Time, min	586
PHOSPHOCREATINE (M-H)-	211.036	0.835	Time, min	9548602
CIS-7,10,13,16-DOCOSATETRAENOIC ACID (M+HCOO)-	332.2735	23.254	Time, min	5497181
THYMINE-D4(METHYL-D3,6-D1) [ISTD] (M-H)-	130.0678	1.681	Time, min	16213347
METABOLITES_END
#END