#METABOLOMICS WORKBENCH araskind_20170802_131906 DATATRACK_ID:1178 STUDY_ID:ST000842 ANALYSIS_ID:AN001356 PROJECT_ID:PR000599
VERSION             	1
CREATED_ON             	August 9, 2017, 11:59 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                   	Muscle and plasma before and after exercise
ST:STUDY_TYPE                    	MS analysis
ST:STUDY_SUMMARY                 	"PA" samples: matched plasma and muscle samples from an obese subject
ST:STUDY_SUMMARY                 	mild-intensity exercise training study, V1 is the first visit (untrained), V4 is
ST:STUDY_SUMMARY                 	post 3 months training, 1 day after exercise and V5 is post 3 months training, 3
ST:STUDY_SUMMARY                 	days after last exercise.
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                    	8
ST:TOTAL_SUBJECTS                	11
#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           	SU0013541	S00020367	Sample type:Plasma | Visit #:1	
SUBJECT_SAMPLE_FACTORS           	SU0013541	S00020368	Sample type:Plasma | Visit #:4	
SUBJECT_SAMPLE_FACTORS           	SU0013541	S00020369	Sample type:Plasma | Visit #:5	
SUBJECT_SAMPLE_FACTORS           	SU0013541	S00020370	Sample type:Muscles | Visit #:1	
SUBJECT_SAMPLE_FACTORS           	SU0013541	S00020371	Sample type:Muscles | Visit #:4	
SUBJECT_SAMPLE_FACTORS           	SU0013541	S00020372	Sample type:Muscles | Visit #:5	
SUBJECT_SAMPLE_FACTORS           	SU0013542	S00020373	Sample type:Plasma | Visit #:1	
SUBJECT_SAMPLE_FACTORS           	SU0013542	S00020374	Sample type:Plasma | Visit #:4	
SUBJECT_SAMPLE_FACTORS           	SU0013542	S00020375	Sample type:Plasma | Visit #:5	
SUBJECT_SAMPLE_FACTORS           	SU0013542	S00020376	Sample type:Muscles | Visit #:1	
SUBJECT_SAMPLE_FACTORS           	SU0013542	S00020377	Sample type:Muscles | Visit #:4	
SUBJECT_SAMPLE_FACTORS           	SU0013542	S00020378	Sample type:Muscles | Visit #:5	
SUBJECT_SAMPLE_FACTORS           	SU0013543	S00020379	Sample type:Plasma | Visit #:1	
SUBJECT_SAMPLE_FACTORS           	SU0013543	S00020380	Sample type:Plasma | Visit #:4	
SUBJECT_SAMPLE_FACTORS           	SU0013543	S00020381	Sample type:Plasma | Visit #:5	
SUBJECT_SAMPLE_FACTORS           	SU0013543	S00020382	Sample type:Muscles | Visit #:1	
SUBJECT_SAMPLE_FACTORS           	SU0013543	S00020383	Sample type:Muscles | Visit #:4	
SUBJECT_SAMPLE_FACTORS           	SU0013543	S00020384	Sample type:Muscles | Visit #:5	
SUBJECT_SAMPLE_FACTORS           	SU0013544	S00020385	Sample type:Plasma | Visit #:1	
SUBJECT_SAMPLE_FACTORS           	SU0013544	S00020386	Sample type:Plasma | Visit #:4	
SUBJECT_SAMPLE_FACTORS           	SU0013544	S00020387	Sample type:Plasma | Visit #:5	
SUBJECT_SAMPLE_FACTORS           	SU0013544	S00020388	Sample type:Muscles | Visit #:1	
SUBJECT_SAMPLE_FACTORS           	SU0013544	S00020389	Sample type:Muscles | Visit #:4	
SUBJECT_SAMPLE_FACTORS           	SU0013544	S00020390	Sample type:Muscles | Visit #:5	
SUBJECT_SAMPLE_FACTORS           	SU0013545	S00020391	Sample type:Plasma | Visit #:1	
SUBJECT_SAMPLE_FACTORS           	SU0013545	S00020392	Sample type:Plasma | Visit #:4	
SUBJECT_SAMPLE_FACTORS           	SU0013545	S00020393	Sample type:Plasma | Visit #:5	
SUBJECT_SAMPLE_FACTORS           	SU0013545	S00020394	Sample type:Muscles | Visit #:1	
SUBJECT_SAMPLE_FACTORS           	SU0013545	S00020395	Sample type:Muscles | Visit #:4	
SUBJECT_SAMPLE_FACTORS           	SU0013545	S00020396	Sample type:Muscles | Visit #:5	
SUBJECT_SAMPLE_FACTORS           	SU0013546	S00020397	Sample type:Plasma | Visit #:1	
SUBJECT_SAMPLE_FACTORS           	SU0013546	S00020398	Sample type:Plasma | Visit #:4	
SUBJECT_SAMPLE_FACTORS           	SU0013546	S00020399	Sample type:Plasma | Visit #:5	
SUBJECT_SAMPLE_FACTORS           	SU0013546	S00020400	Sample type:Muscles | Visit #:1	
SUBJECT_SAMPLE_FACTORS           	SU0013546	S00020401	Sample type:Muscles | Visit #:4	
SUBJECT_SAMPLE_FACTORS           	SU0013546	S00020402	Sample type:Muscles | Visit #:5	
SUBJECT_SAMPLE_FACTORS           	SU0013547	S00020403	Sample type:Plasma | Visit #:1	
SUBJECT_SAMPLE_FACTORS           	SU0013547	S00020404	Sample type:Plasma | Visit #:4	
SUBJECT_SAMPLE_FACTORS           	SU0013547	S00020405	Sample type:Plasma | Visit #:5	
SUBJECT_SAMPLE_FACTORS           	SU0013547	S00020406	Sample type:Muscles | Visit #:1	
SUBJECT_SAMPLE_FACTORS           	SU0013547	S00020407	Sample type:Muscles | Visit #:4	
SUBJECT_SAMPLE_FACTORS           	SU0013547	S00020408	Sample type:Muscles | Visit #:5	
SUBJECT_SAMPLE_FACTORS           	SU0013548	S00020409	Sample type:Plasma | Visit #:1	
SUBJECT_SAMPLE_FACTORS           	SU0013548	S00020410	Sample type:Plasma | Visit #:4	
SUBJECT_SAMPLE_FACTORS           	SU0013548	S00020411	Sample type:Plasma | Visit #:5	
SUBJECT_SAMPLE_FACTORS           	SU0013548	S00020412	Sample type:Muscles | Visit #:1	
SUBJECT_SAMPLE_FACTORS           	SU0013548	S00020413	Sample type:Muscles | Visit #:4	
SUBJECT_SAMPLE_FACTORS           	SU0013548	S00020414	Sample type:Muscles | Visit #:5	
SUBJECT_SAMPLE_FACTORS           	SU0013549	S00020415	Sample type:Plasma | Visit #:1	
SUBJECT_SAMPLE_FACTORS           	SU0013549	S00020416	Sample type:Plasma | Visit #:4	
SUBJECT_SAMPLE_FACTORS           	SU0013549	S00020417	Sample type:Plasma | Visit #:5	
SUBJECT_SAMPLE_FACTORS           	SU0013549	S00020418	Sample type:Muscles | Visit #:1	
SUBJECT_SAMPLE_FACTORS           	SU0013549	S00020419	Sample type:Muscles | Visit #:4	
SUBJECT_SAMPLE_FACTORS           	SU0013549	S00020420	Sample type:Muscles | Visit #:5	
SUBJECT_SAMPLE_FACTORS           	SU0013550	S00020421	Sample type:Plasma | Visit #:1	
SUBJECT_SAMPLE_FACTORS           	SU0013550	S00020422	Sample type:Plasma | Visit #:4	
SUBJECT_SAMPLE_FACTORS           	SU0013550	S00020423	Sample type:Plasma | Visit #:5	
SUBJECT_SAMPLE_FACTORS           	SU0013550	S00020424	Sample type:Muscles | Visit #:1	
SUBJECT_SAMPLE_FACTORS           	SU0013550	S00020425	Sample type:Muscles | Visit #:4	
SUBJECT_SAMPLE_FACTORS           	SU0013550	S00020426	Sample type:Muscles | Visit #:5	
SUBJECT_SAMPLE_FACTORS           	SU9999996	S00020456	Sample type:Pooled sample | Visit #:Pooled muscles	
SUBJECT_SAMPLE_FACTORS           	SU9999996	S00020457	Sample type:Pooled sample | Visit #:Pooled plasma	
#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               	ST000842_AN001356_Results.txt	UNITS:Counts
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	counts
MS_METABOLITE_DATA_START
Samples	S00020367	S00020368	S00020369	S00020370	S00020371	S00020372	S00020373	S00020374	S00020375	S00020376	S00020377	S00020378	S00020379	S00020380	S00020381	S00020382	S00020383	S00020384	S00020385	S00020386	S00020387	S00020388	S00020389	S00020390	S00020391	S00020392	S00020393	S00020394	S00020395	S00020396	S00020397	S00020398	S00020399	S00020400	S00020401	S00020402	S00020403	S00020404	S00020405	S00020406	S00020407	S00020408	S00020409	S00020410	S00020411	S00020412	S00020413	S00020414	S00020415	S00020416	S00020417	S00020418	S00020419	S00020420	S00020421	S00020422	S00020423	S00020424	S00020425	S00020426
Factors	Sample type:Plasma | Visit #:1	Sample type:Plasma | Visit #:4	Sample type:Plasma | Visit #:5	Sample type:Muscles | Visit #:1	Sample type:Muscles | Visit #:4	Sample type:Muscles | Visit #:5	Sample type:Plasma | Visit #:1	Sample type:Plasma | Visit #:4	Sample type:Plasma | Visit #:5	Sample type:Muscles | Visit #:1	Sample type:Muscles | Visit #:4	Sample type:Muscles | Visit #:5	Sample type:Plasma | Visit #:1	Sample type:Plasma | Visit #:4	Sample type:Plasma | Visit #:5	Sample type:Muscles | Visit #:1	Sample type:Muscles | Visit #:4	Sample type:Muscles | Visit #:5	Sample type:Plasma | Visit #:1	Sample type:Plasma | Visit #:4	Sample type:Plasma | Visit #:5	Sample type:Muscles | Visit #:1	Sample type:Muscles | Visit #:4	Sample type:Muscles | Visit #:5	Sample type:Plasma | Visit #:1	Sample type:Plasma | Visit #:4	Sample type:Plasma | Visit #:5	Sample type:Muscles | Visit #:1	Sample type:Muscles | Visit #:4	Sample type:Muscles | Visit #:5	Sample type:Plasma | Visit #:1	Sample type:Plasma | Visit #:4	Sample type:Plasma | Visit #:5	Sample type:Muscles | Visit #:1	Sample type:Muscles | Visit #:4	Sample type:Muscles | Visit #:5	Sample type:Plasma | Visit #:1	Sample type:Plasma | Visit #:4	Sample type:Plasma | Visit #:5	Sample type:Muscles | Visit #:1	Sample type:Muscles | Visit #:4	Sample type:Muscles | Visit #:5	Sample type:Plasma | Visit #:1	Sample type:Plasma | Visit #:4	Sample type:Plasma | Visit #:5	Sample type:Muscles | Visit #:1	Sample type:Muscles | Visit #:4	Sample type:Muscles | Visit #:5	Sample type:Plasma | Visit #:1	Sample type:Plasma | Visit #:4	Sample type:Plasma | Visit #:5	Sample type:Muscles | Visit #:1	Sample type:Muscles | Visit #:4	Sample type:Muscles | Visit #:5	Sample type:Plasma | Visit #:1	Sample type:Plasma | Visit #:4	Sample type:Plasma | Visit #:5	Sample type:Muscles | Visit #:1	Sample type:Muscles | Visit #:4	Sample type:Muscles | Visit #:5
ARACHIDONIC ACID (M-H)-	2725087	1624891	1832813	231213	121886	277292	1276098	979968	494891	158092	255566	220400	1018952	2290831	1893261	173400	209933	214816	364186	1257751	571321	158215	165517	105377	783589	532531	779996	164812	114518	155846	1095877	1975447	2290783	222352	192148	131328	1942708	3237494	2740578	71451	174766	62574	1409062	830622	1323311	202670	202661	84617	780634	944845	785460	231773	96454	97870	386350	759411	761122	238426	241823	263071
SUBERIC ACID (M-H)-				11820	9398	18586				6782	17886	9046				9183	8716	11941				10961	13433	10048				12857	12691	13196				8582	4780	6771					14868	1551				5033	8774	9439				7834	11035	19483				8812	15730	8010
PHYTANIC ACID (M-H)-	231752	175139	187747	4003	2209	2544	280915	73692	28023	4411	2502	1634	47563	311350	326848	2497	1988	2135	9766	196656	123434	2588	2059	1507	86372	70365	69206		2261	1980	119326	220083	207160	2472	1722	1573	130383	397018	204643		1897	1011	230927	79589	103387	1705	2179	2093	103824	136282	131706	2198	1894	2199	23000	113684	81587	2606	3462	2907
2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)-	825521	1432654	1010364	55086	34873	31564	580050	903719	694031	9283	28255	16407	655111	625775	375217	18060	12933	14646	642576	640969	641633	23020	24026	23965	936310	1151809	1085672	28712	27713	61413	548567	623555	642726	37486	39400	15014	929040	731121	887624	9093	39239	6859	645539	451021	601532	22059	24687		897186	731019	830927	31473	26608	39345	908383	573743	885669	62778	42039	40405
THEOPHYLLINE (M-H)-	33053	44695	39142	7577	8462	6770	51916	27546		1905	8318			4977	10063					11608					32620	34393	30955	6930	2658	15859	8112	5214	9834										54728	29041	65855	15611	9154	8347			8859				17252	23156		6362		
PANTOTHENIC ACID (M+Cl)-				117407	14321	18690				3528	17162	6621					9140	8517				13614	20726	10526				18250	12422	47977				14284	35981	10618				3337	40640	2343				38355	142676	34554				464546	17177	13827				33388	29624	46721
CIS-11-EICOSENOIC ACID (M-H)-	1216259	1537272	677953	31507	6516	16195	871777	333648	70780	29329	23724	15349	244040	2324946	1717774	17678	20594	19589	27825	1401221	408083	10435	10142	7802	569262	485062	582134	9868	10396	12256	348266	1066548	705793	16579	7512	4825	402674	1495820	551266	3320	8688	2589	1130952	507490	729678	8231	5982	4630	338179	567388	410478	12642	7625	7779	145253	917617	650087	23518	37180	35156
18:0 LYSO-PE (M-H)-	1081084	388724	279672	123702	70711	78115	527451	119792	85759	58778	152283	86712	159137	1113762	1655754	95557	112387	71496	64474	716323	189919	165669	145186	103663	247439	127580	181366	130178	141844	185330	159111	290810	435114	109511	156082	109232	364022	702945	473925	60874	145590	31952	537854	202968	370102	83109	151213	77676	174897	227341	283551	100280	107122	156860	85596	515739	258437	134313	126032	102841
PHENYLALANINE (M-H)-	220640	182007	143618	31587	13476	20338	218840	179370	236779	7783	21446	17071	156763	216359	226198	14628	11494	14369	189662	200081	181995	24649	25593	23550	138975	129444	120479	18397	13376	24822	116326	171571	195680	17912	26240	12964	162282	104469	136412	6074	22511	5016	180491	155145	180912	23372	25542	13213	161494	163834	138820	21028	17867	22249	166494	214638	185264	40204	27923	43912
ERUCIC ACID (M-H)-	30604	34047	21851	16218	7756	11896	21782	20676	11869	15205	16010	9581	16631	28762	30504	9567	10875	10916	6941	29775	20356	7844	7813	6476	21832	20959	28874	7875	7215	8603	17410	18337	15057	12338	8273	8824	18118	29585	18542	2533	8599		20633	18500	25152	7276	8821	6377	18066	20469	21319	10259	10968	7549	16315	25325	29522	10014	13136	11933
CITRAMALIC ACID (M-H)-	153677	92644	99002	29336			110099	76613	164152				68699	128120	128015				97593	110958	58505				75944	100327	81435		14827	25173	138015	123823	220780				193377	174707	324711				123868	83879	107836		41150		84803	111398	80761			7891	73617	93075	44938	14336	27580	
MYRISTIC ACID (M-H)-	223428	248817	272934	18455	35990	38425	189144	219397	127680	31380	41069	26716	200736	674931	299989	45356	27604	34131	109136	353494	150661	27017	30218	34965	275027	217182	220603	37582	34666	24859	203703	399742	237944	31901	27929	29838	225537	307197	212008	29307	30572	24289	395535	367053	603155	37798	25266	28794	200429	219714	202428	17216	31382	32403	139756	209198	173335	33082	26943	30179
TYROSINE (M-H)-	22286	17321	15306	5136	3092	5014	35499	18692	34302	3131	5274		18315	36788	32260	5087		3332	15576	17387	14248	3377	2872	3778	16322	12000	10804		3886	4716	19482	19197	20024		4656	2799	16223	11576	15893	3282	4069	2756	16366	18317	20864	2344	5620	2693	18616	18242	21497	3939	4176	5222	15780	30146	20602	5319	7215	5798
BENZOIC ACID (M-H)-	29247	12706	21505	35196	23537	18016	23438	20576	27312	14563	20999	26896	23353	28536	18597	31589	21939	18185	7644	9449	7645	19727	26934	44553	21201	14566	17475	20042	29392	27941	27882	36377	29069	21515	33110	16737	29063	25649	24002	10154	23866	13495	23081	18409	20991	44845	23550	26722	16272	17399	14153	28936	26851	34075	10832	16558	10807	27575	41770	30761
ADIPIC ACID (M-H)-	13286	8828	18246	16225	23311	18196	21707	20361	19684	15830	7423	18093	35788	28629	30738	19427	21882	16337	27785	16644	12672	21730	23482	22035	8964	12382	10804	23815	15179	17469	14151	10276	12265	21006	15226	17995	30222	24758	17932	3176	18546	2735	29393	32915	34718	17510	20070	20044	13821	12789	17923	16937	18669	22222	24483	2070	18318	17650	20620	2508
HIPPURIC ACID (M-H)-	353596	430986	317210				258196	365802	231894				456364	81365	369830				349462	274508	525772				192521	120200	228755				486527	115726	177615				175162	194096	285370				245802	430848	368459				200887	180266	406663				354544	63596	116172			
STEARIC ACID (M-H)-	5084158	4444078	4612426	997516	639441	744207	3561043	1579450	748746	968542	712648	669844	1056451	5224498	3916894	735883	673221	569673	684372	4387706	1551157	664769	459375	553704	2021739	1506400	1916151	619750	547445	346635	2304428	4650324	3181901	622767	527575	539125	2538047	5336417	3165758	375897	541628	219323	2812540	1499610	2107173	444217	536958	453179	2357468	2792804	2621780	610403	827473	470986	985417	3126179	2211742	493635	1151319	853012
BILIVERDIN (M-H)-	22942	12949	8514					10912	10770				8623	12147	5969				6258	9376	8138				20650	7548	7670				10061	16193	13243				10703	9985	10728				11172	4369	4229				5509	5519					3823	3187	2857			
HEPTADECANOIC ACID (M-H)-	129346	128277	111536	36053	23785	34255	112570	46353	38913	31381	25833	28336	53651	195155	143392	34930	34505	29440	22288	136079	46212	32468	25396	26618	79298	59127	70289	28335	31116	20478	57501	107967	116444	34068	22321	26698	111199	218663	135484	23552	29972	15049	132690	78502	105675	25313	26593	23386	90285	104619	88004	30359	32541	31690	44819	96066	82522	27896	36503	27723
INOSINE 5'-PHOSPHATE (M-H)-				178799	221378	442027				405910	403270	270324				428407	498911	186303				250497	435418	264911				607969	391034	364501				435076	282326	281471				485654	477640	428733				585334	387355	209096				435921	286913	255136				95394	629737	126148
CORTISONE (M+Cl)-	59386	47520	24448	11012	4867	8544	39277	54406	45488	4177	9629	6810	48117	37027	57727	6765	7372	9897	42501	27384	27490	6831	10446	6375	60182	55251	44118	6080	4939	10159	51033	48380	50372	8110	12641	5825	55993	58993	52015	2985	10730	3230	38703	37395	39476	5287	9439	4379	50192	47850	41466	9200	8532	10771	40299	47583	44065	13147	8624	10951
LIGNOCERIC ACID (M-H)-	2578	2820	3684	4419	4336	3362	3333	2849	2567	7038	2659	5255	1836	2827	2147	10448	2631	4277	1728	3025	3693	3899	2834	4174	2835	1980	2102	2387	4123	2176	3343	3396	3714	2547	2268	2420	4353	4511	4013	2737	3984	1771	2926	3128	3962	1728	1387	2570	3580	3556	4111	3305	3335	7335	2223	4040	3034	2034	3545	2028
TRICOSANOIC ACID (M-H)-				3261	3026	4945				4995	3047	2024				7080	2302	3175				2927	2611	2478				2387	2470	2321				6460	1873	2962				1449	2610					2151	1702	1823				3462	2757	4590				2365	3511	1747
HYODEOXYCHOLIC ACID (M-H)-	386938	246909	351114				98036	1827203	434983				604344	169757	171515				1294774	211969	149106				922486	318469	712418				407360	366073	173055				104507	268551	207361				167255	784657	671139				711846	46539	716350				420382	705233	91975			
4-PYRIDOXIC ACID (M-H)-	100094	71537	48675				51254	53365	69547				46933	39089	82696				159402	124718	118349				68757	68520	55904				33229	39875	68306				98991	100336	86419				54382	103305	103324				74620	79851	78899				72553	133393	118646			
NERVONIC ACID (M-H)-	60630	47878	32958	11291	6126	10175	35165	34648	18225	4900	12354	7379	24288	47057	48828	7576	7595	15302	14746	65668	37598	8046	6425	6702	25978	22129	29268	5987	3104	4799	27025	28096	28071	14145	4738	6313	33826	63310	38106	1749	6309	2067	32494	36151	42712	7389	6146	4377	31762	30823	32051	5954	8177	2992	23006	38232	40791	10152	15283	10804
4-HYDROXYBENZOIC ACID (M-H)-		35344		83067	35635	3638	4782	41620		64331	70172	100957	37398			242108	3531	3316				80692	57982	47709		2669	13944	38051	146419	196684		5755		28211	76397	50034				24950	55000	14640				208456	159212	131550				182069	148418	114128	11600		14919	142853	68430	68353
DEHYDROASCORBIC ACID (M-H)-	164371	86231	96678				144731	164391	157483				140415	258807	204962				69457	191803	146839				170157	179826	187257				145918	145504	134289				239775	142328	167128				143958	182007	177702				123179	139058	133408				132862	143932	106248			
5-OXOPROLINE (M-H)-				276319		228323				110413	568309	187039				220372	253636	192205				197853	435393	138130				233615	349347	261191				237813	243773	152222				148821	235790	66246				226915	383762	373584				225837	233038	658617				311603	363281	182006
CITRIC ACID (M-H)-	1573543	2097594	3034337	54728	11571	100890	2401375	2004768	2438919	84397	67218	63771	2136165	2749649	1993569	115165	230410	11826	2744446	2327813	1628697	33422	123967	60647	3257802	2548546	2324768	138226	117271	128037	2973789	7566512	2430942	183354	81139	104947	1929237	2472563	1411860	40815	169081	24919	2261005	2316995	2505619	131700	155222	78985	1463796	1823866	2166415	120897	132060	106372	1969676	1622286	2049349	53457	160400	38464
SUCCINIC ACID (M-H)-	44714	24670	76459	492184	173020	748776	34138	39870	49760	70653	2090499	689680	30237	68224	41732	536153	418452	1472324	33889	28007	49998	939227	1291063	581628	40233	40609	37061	354739	297954	870958	47842	60432	103700	1730861	1182517	1824822	77198	47496	64928	200624	596928	51774	72543	29437	36556	668358	1688510	951173	35096	45548	48359	758044	1851735	1395361	18526	30285	28957	792960	450860	754712
URIDINE (M-H)-	53860	78980	38969		17333		24087	62874	35316	12435	18073	14341	59805	35960	33615	26933	27814	21361	19495	31182	20812	15306		13959	28933	50337	49590	39571	9287	17623	33119	37951	58734		20848	4615	76009	55692	36635	6844	14946	21962	31934	27798	30408	22811	11331	3501	33191	37475	34284	45166	12797	22004	25061	33984	44084	44103	51061	32415
ARACHIDIC ACID (M-H)-	30869	30799	23202	16098	13430	17170	16520	17165	10127	21687	16181	12974	12775	30587	27514	16277	17550	14399	7185	33076	22248	13152	9889	9353	15964	15689	21412	11511	10331	6580	19468	17653	13685	14756	8016	12242	22315	38476	20467	8418	10881	4381	20009	21858	29835	9949	11691	9746	21595	24539	27373	11862	18600	9785	13276	29902	25086	9627	20595	15577
TRANS-ACONITIC ACID (M-H)-	483272	440878	455413			29687	369821	464035	528645		29945	23041	457058	694549	581329	41050	69295	25572	493312	484784	381298	21151	39479	22502	574450	603688	406156	34583	38879	60259	534669	402143	414869	72912	55587	50226	542237	631050	444115	32083	79299		364901	626661	443939	35942	100365	43570	438172	298517	313901	54106	97244	52877	587525	524913	309662	42289	48766	43587
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-	340936	307555	245758	457542	629308	686366	237608	290603	270938	626109	575990	530196	256390	280738	302148	493301	509925	547974	225347	257650	241069	580083	520218	545538	255771	231682	258325	633502	468547	450211	257758	243196	270727	547310	466794	610149	253059	209676	252148	45457	557719	52366	274415	252499	271255	534471	552115	628546	265935	274195	253407	527970	643717	429695	257975	259071	260886	491420	571906	
TRYPTOPHAN (M-H)-	2319558	1973053	1583595				1433320	1370326	1443842				1321526	1267984	1714776				1145098	1221150	1237508				1439945	1154810	1266544				1240198	1262004	1482069				1627368	1119345	1473319				1604729	1373718	1510291				1516337	1451156	1452033				1563909	1817013	1615944			
DOCOSAHEXAENOIC ACID (M-H)-	1232394	766621	787587	25860	15255	31215	566440	577779	204667	15886	29683	12298	629040	1561412	1281859	10659	51671	44693	275693	1082062	391527	26540	23038	12252	751296	602138	854786	33200	16754	19265	673582	1307084	1170288	65075	26547	24782	576749	949286	724662	7883	14319	8102	806668	395131	618024	25273	24343	12637	532778	633730	482142	34599	18771		192639	352293	379061	24755	28542	36785
16:0 LYSO PC (M+HCOO)-	592722	469204	383290	35007	17528	19687	445549	273851	242976	9655	31181	31747	285971	564400	635796	31374	30983	27878	177587	457894	336419	49985	24040	21708	273413	220690	266034	33274	25596	51003	333309	366650	479425	26657	28215	23319	457277	563814	484589	47898	32782		515282	332994	410845	29698	47508	21071	346479	355520	396734	18992	20210	28243	220686	425508	382295	34163	23510	37928
INOSINE (M+Cl)-				185000	15885	44553				38824	121837	147337				36110	141223	145625				109885	78713	114226				594118	67614	127581				75401	93117	11579				53529	145717	94160				268442	114329	7527				61583	134209	121596				357119	515642	176490
INOSINE (M-H)-				352740	32421	93797				109719	211893	283231				140306	755219	293054				214477	76284	110385				412346	135099	296706				148609	195448	72843				134315	268654	245274				462192	204399	58841				467624	140257	148866				510179	866349	522428
GLYCERIC ACID (M-H)-				65320	59962	90791				62319		55986				47892	32289	47837				48187	25247	64946				76838	65304	101717				35355	21856	31531				26556	24385	39511				81954	29663	28938				85254	52612	24038				61781	47555	72610
TRANS-VACCENIC ACID (M-H)-	12544607	13104267	10194983	899015	271105	515912	9837126	9893890	3823097	522267	623362	551747	9411129	10747840	13680651	581276	647597	817764	2831746	13383745	7815125	445730	298349	279166	9694555	9051168	11922591	420246	408835	322672	6915131	10490019	8983869	431268	223922	211223	8965087	5760907	9782497	166695	286515	162108	13346139	10720756	14533480	334889	284892	181534	7992682	9717626	7866707	451735	240890	252413	6890245	10939486	9658997	858923	1455159	1332816
ALPHA-LINOLENIC ACID (M+HCOO)-	146653	104421	239967	43426	55176	65925	174740	205674	154983	96930	48464	55213	181601	117818	65684	57956	75547	78426	85487	123068	221322	54421	27738	38528	362531	285235	430575	65786	59102	19429	244462	147587	109741	75807	26746	64120	205274	153745	180404	76515	43703	49622	224813	279796	364775	52554	47537	61311	239812	234160	228526	55105	62176	30791	228708	234192	294947	35191	85748	55951
AZELAIC ACID (M-H)-	10013	18151	15530	72450	30626	47962	15094	10712	15742	23254	56569	29292	10215	14858	22920	28029	29402	32707	19580	15286	9506	29528	43729	25570	18434	9588	6472	40745	29636	41260	10245	15552	15257	28252	18567	23813	14806	11834	14004	14583	47935	10668	21146	9518	13998	18718	32273	33671	7043	16051	15061	24425	31047	74490	14039	14968	17634	31975	45337	20642
4-NITROPHENOL (M-H)-	53444	50848	43828	102810	96857	98596	46202	60260	52374	86743	88034	99306	48397	48869	56315	112777	89690	90154	38753	48676	42507	92542	93977	93559	49783	49417	49795	94712	92172	96184	49558	48985	51221	85574	97450	93329	51097	45752	49702	17351	95359	19158	52215	46414	52213	83775	92355	88790	54931	58809	48918	98951	96182	91918	45133	53340	48244	84604	169556	89902
CORTICOSTERONE (M+Cl)-	1720		1253						2464					3117	2243				2705						5549	5988						2941	2358				1165		2880				6162	12276	16423				1566											
LAURIC ACID (M-H)-	13478	15478	17262	29608	11741	13307	16969	17249	15156	15904	12185	15674	12635	39213	27136	11153	15067	12639	15666	25638	13409	11315	13634	11577	18291	14906	12613	11000	14677	13828	17433	27441	15446	11052	11583	9900	16686	16823	13070	8119	12064	7709	27747	28585	39940	12957	12084	11463	14826	15036	16000	15577	9595	11083	10791	19374	11493	17315	19193	28230
N-ACETYL-L-ALANINE (M-H)-				47711	2394	33473					30646	23823				18912	19885	31698				29374	35687	23987				21160	18099	41479				37451	36966	17142				6570	35550					24459	36659	13456				24169	28728	31345				62525	42465	59422
PALMITIC ACID (M-H)-	4837852	6129641	5143043	494840	403333	448751	3989568	4626574	1981699	471309	375400	407434	3821359	7249501	4224329	504945	406920	442334	1404207	5626322	3691839	455956	291840	369428	5860097	5308586	6060844	390090	418410	254034	4113903	5981434	3855827	408083	306328	336157	4275101	5563413	4080469	222377	352360	165442	6109468	5741273	7544876	317866	335613	369289	4653388	4952145	4344823	401983	446982	304516	3673722	5630343	5285243	354129	805845	666143
RETINOIC ACID (M-H)-				2059	1968	2298				1214	1539	2059				2960	1837	1508				2543	1854	1529				1684	1393	2630				2169	1306	2150	1079			1198	2395					2246	2204	1105		1175	16423	2151	4494		30274		25061	1863	13643	4583
METHYLMALONIC ACID (M-H)-	71231	38408	42206				51736	53553	47847				23676	37265	49065				63820	40969	46574				42163	40486	32204				22447	20361	58447				46212	43791	47426				53144	29951	38302				29931	32124	29559				34425	60777	44883			
EPIBRASSINOLIDE [ISTD] (M+HCOO)-	2887242	2790420	2302845				2437111	2692100	2445340				2368696	2868915	3384599				2104331	2794218	2331319				2413945	2340974	2121007				2341048	2265915	2743383				2314985	2172341	2383012				2494494	2267958	2339524				2238990	2446939	2326204				2048562	2463362	2186699			
MANDELIC ACID #2 (M-H)-				2970016	2347213	29637				2764643	1169133	3206514				5448923	91414	28080				2260625	1363682	1737236				1302814	4686496	7341431				1549377	1913353	2288334				2204551	2104589	924181				6562577	3879082	3866927				6578528	4977489	4153598				4810440	1207886	958192
ZEATIN [ISTD] (M+Cl)-	45400	52814	69414	273056	268066	275319	81825	38010	63049	218254	273072	235137	64175	28313	44095	261490	226733	244768	45244	63776	78280	252567	273074	254890	94245	91653	85153	275459	239094	277034	74514	85673	76818	225187	273247	236833	87334	73465	86012	44082	265681	41472	83268	80982	81362	260661	271202	235141	75639	80496	79460	271931	281095	265689	75588	86153	77619	289054	277313	269207
URIC ACID (M-H)-	416195	435271	329998	3322		66548	310655	381108	350689	6179	49956	1561	245191	465718	79104		18117	14317	392787	345024	365250	7102	4105		342679	362105	580209	25593		2426	328855	335057	175054	55895		36182	460925	346193	448846	2428	40697	3949	652289	298379	321264	2982	70123		170790	366907	616079	5156	33415	4363	470904	338881	555399	29106	161198	92887
MALIC ACID (M-H)-	41316	76587	134144	3694590	2053395	3571867	84691	111445	92551		5606759		97912	109230	79229	4624656	3481045	3782119	73618	73006	55004	3659362	4950633	3478193	48135	41333	38991	3436212		5000190	2815	19198	110881	4175320	6873080	5133750	118246	86630	126630	2700955	4228892	1023269	80415	63781	59279	1474498	5069757		39569	31485	63751	4303383	6165194	5683201	80669	73157	72482	4246727	4021274	3598279
PALMITOLEIC ACID (M-H)-	1142074	917309	748804	69366	33400	49688	1207121	1224811	388560	45931	48275	63001	1712533	2914707	1794147	110975	54204	69990	342567	1714010	738094	45398	58357	42691	1219511	1246685	1614233	47625	75676	58635	583217	990271	993909	36014	43096	30780	1160587	1780538	1171934	23423	44853	21068	2374151	1445905	2627138	36757	36623	34478	389046	571083	337337	38031	30728	45342	636332	1027822	828421	78155	96641	80443
L-[15N]ANTHRANILIC ACID [ISTD] (M-H)-	126825	110865	118990	580844	660628	663335	75041	77423	85333	607704	633274	615311	118309	193043	165336	515212	567615	572016	160578	184281	173653	621615	638432	625355	151950	150682	136415	655288	557140	170140	119690	131950	130543	605331	615315	611473	86254	96637	104239	124092	655684	131391	107315	121979	130774	187678	624668	636251	105438	124767	98033	107446	635975	581270	150528	120572	143858	601600	618611	609323
GLUCOSE (M+Cl)-			140681				841053		879857				88045		59405				94800	709688	121783				938635	845001	819639				126603	115845	776512				99968	117892	139883				111514	1122791					1114952							137579				
OLEOYL-GLYCEROL (M+HCOO)-	14221	5994	14024	26645	14332	25804	35275	10692	7321	17646	53041	33660	6247	31100	27705	26424	32327	31316	4188	17559	7992	17583	16704	17359	26515	10383	18095	24893	20471	15278	12123	18109	23098	26331	14427	16840	23697	43068	26157	10937	16721	9327	22852	9046	18482	19241	19402	9808	7955	9041	11155	23863	21800	14772	6812	23896	13872	38676	63373	51686
TRICARBALLYLIC ACID (M-H)-[-H2O]				373130	55621	56224				60801	12748	16355				22915	155598	84210				43584	38827	173453				174408	238414	358984				109779	17530	40463				17038	161519	40273				587615	212558	148047				235714	23314	116143				181408	27692	620906
PANTOTHENIC ACID (M-H)-	31901	14680	10831	880139	130677	148803	7984	9344	4952	31889	137191	58846	9371	7568	4119	40317	77807	66453	9588	9588	6672	124653	160102	92874	14824	15645	14341	142426	108878	336314	6445	8356	2788	109593	248345	92245	13529			34739	283316	25509	11130	13792	13816	269729	1136244	276609	6855	9017	7548	6064292	135860	111801	14426	17334	17726	235008	211760	353767
LINOLEIC ACID (M-H)-	5859996	5695904	4709643	584738	437323	574383	3812664	4745248	1812971	593217	398846	620192	4746734	8781470	6086212	537769	584229	653827	1852860	6034445	3224000	826877	345723	434530	3778788	3129137	4213442	452327	465597	432796	2450068	4138439	3373653	501044	393191	483401	3617252	5008057	3615632	447145	373441	553612	6023502	4620397	7254220	494499	496874	477317	3220952	3990262	3370290	553499	432971	417835	2504900	4102491	3559739	543984	702179	670206
IBUPROFEN CARBOXYLIC ACID (M-H)-								210708						657107												1282																																		
URSODIOL (M+HCOO)-	21834	16617	12953				6516	2616	4594				23610	145289	97945				12818	34484	13962				25223	17304	2898				57836	2748	8484				33662	18958	16568				39344	84720	19749				7841	32569	4243				6561	106020	13671			
URIDINE (M+Cl)-	1418683	1112740	973303	312967	177191	234522	602583	917543	796050	169141	186509	140281	768896	793760	791821	296767	323329	243293	406365	581786	515290	183195	167086	172621	686880	520371	776618	431245	85550	178991	746787	1000893	762845	114237	223337	51981	1101377	793604	983310	84044	127933	164043	873426	663101	780871	175456	109260	64265	883393	944637	966337	434681	131626	243869	778750	948727	1300363	365707	441579	363813
ALPHA-HYDROXYISOBUTYRIC ACID (M-H)-	279013	309247	243323	31551		27377	213291	382132	197178		24101	16102	332406	233521	161350	27552	12833	15549	212991	52680	213885	19329	19604	21766	336258	327579	334415	23680	18155	46865	262432	211724	290269	24995	38195	14917	501912	426299	478838		37175		217399	195204	173102	16687	17961	13264	251737	277659	179344	23019	19854	20393	388039	359854	407875	45506	29212	52079
MYRISTOLEIC ACID (M-H)-	21115	27650	32044				33502	57105	34538				78362	57119	41600				28277	34542	31822				52456	56107	55795				24108	32334	22098				39620	37631	33627				66093	74965	99480				22384	19424	15796				31147	31120	26803			
SALICYLATE #2 (M-H)-	48144	35649	102739	13952		12303	21083	28422	38277	10870	8264	13325	50244	56045	159996	10651	9965	12930	9911	12628	12405	6993		9149	67230	23772	29308	9854	10180	8862	21812	59687	28318	7516	10469	10341	17667	19905	17092		10444		58397	173713	195360	9176	8797	9593	22498	30839	20534		7524	12388	21921	41570	21374	10831	13817	7520
CORTISOL (M+Cl)-	145051	75218	82075				144534	128924	165202				135851	152212	180741				161470	93921	60367				292358	298714	153301				80199	149359	145298				144739	136408	181684				204596	183360	211483				136372	129177	69577				111168	155909	110578			
CORTISOL (M+HCOO)-				16729	5493	5586				4366	20439	8146				12547	12761	14327				5895	12874	10529				9844	10642	19793				7532	23572	4705				3884	19438	3595				6859	10751	4333				10010	5868	13603				23593	11484	19049
BEHENIC ACID (M-H)-	12669	10457	8398	15790	10216	14991	9831	8998	6272	17628	15237	13400	5486	13240	10837	18526	14238	11086	4398	13564	10134	11652	10644	9538	8329	6061	7296	10491	8826	10229	11127	12517	10760	12084	8973	12475	12320	19857	10897	4962	13415	2287	11610	10237	12999	11625	11239	8007	8860	9639	10108	13070	15304		6707	13974	11228	13963	17608	15233
CHOLIC ACID (M-H)-	4853	1406							4216				3910	53579	107073				1686	4224	1967				2213						32159	1639	1907				5606		8470				74043	34372	14840				2849	43649	3113				2622	102216	6762			
2-DEOXY-D-GLUCOSE (M+Cl)-	88928	90284	127998	9823	22526	17307	110539	102905	116946	10683	3159	13567	90628	130734	9610	5376		11787	142234	178479	114915	11852	14477	25848	83603	77965	95601	8019	8119	16771	92354	78362	84168	8687		7051	28041		17815	12143		15115	110342	103835	95822	10540	3954	7614	107954	37246	122616	17966	8136	9920	135412	136841	78786	12606	4888	9511
IBUPROFEN (M-H)-								352336						332576												2260	3650																																	
PHTHALIC ACID (M-H)-	24436	25989	29854	13609	8008	11565	25702	27250	28647	11335	12543	16106	25550	23163	47422	11880	10618	10998	31083	42949	33635	11767	13364	10048	22581	17054	17297	15583	17682	15638	25599	20395	19856	12373	11744	10948	19014	21807	34599	2174	13076		29318	27551	25034	10498	10992	10720	28931	32294	40515	13976	11733	12661	24263		17250	11659	13202	10047
PYRUVIC ACID (M-H)-				78472	79497	34489				18109	15658	47692				89402	32326	27078				26556	12723	59087				63797	68947	82796				41354	17391	20515					28542					90856	38433	21961				63385	34128	20948				58895	50066	42307
3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)-	97709	82718	117092	14614			91036	126649	116797		6994		135416	47845			8793	5391	108949	98600	78023	2756	4632		89194	127700	123507	9685		15263	86072	114444	108481	11765	12743		74967	138757	123026		8981		156025	139551	127807		11509		117520	98325	74979				86432	101646	115017	17940	17612	18906
ISOCITRIC ACID (M-H)-	306574	331796	415380	19200	12655	22172	384751	240203	467459	28405	29493	19023	445301	588710	194568	60371	72324	47481	180489	451285	296648	57022	29666	28749	568861	573432		30297	32103	23218		533743	479810	40275	14434	27085	453984	410632	331686		32837	5291	463186	549050	490304	31414	30572	22274	258313		354037	23142	21414	27049	157740	165776	328167	42532	39783	9468
3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)-	367449	34518	213760	12440	7414	9140	49724	56696	61340	5083	19994	7834	48186	58040	59306	7600	11576	9569	29561	40371	36566	11878	14659	11550	40557	34753	122103	13246	8403	19384	28269	26580	36954	19915	28754	11960	260675	26965	37344		13132	1747	16326	21107	144549	7168	15206	8507	28696	37654	34628	12385	18488	16889	24734		30928	25372	18011	20301
OXALOACETIC ACID (M-H)-[-H2O]	3944	17386	14846				3655	5017	3587				4147	19052					4043	10957	13887				3551	3806					3779	2811	4178				2801	2498	6597				3273	4723	3222				4355	3218					4639	23789	3519			
GLUCONIC ACID (M-H)-				21994		24254				11522						86753		12258				17887		14641				24947	23036	21948										37732		53152				18362	13343					27992								17076
3-METHYLXANTHINE (M-H)-																																														4465												7745		
CARNOSINE (M-H)-				46187	200878	100276				57135	42204	67727				57018	114187	35027				43155	58416	45730				41619	55173	8950				43304	10354	43047				222894	29687	242009				35455	32021	39620				31334	32662	23908				34356	152486	43734
ALPHA-KETO-GLUTARIC ACID (M-H)-				350365						48304	90816						656323	324427				217553	257630	441689										270744	392854	44833				550161	905736	607525				817923	916883	707143					387377	479243				267426	299790	606842
2-OXOADIPIC ACID (M-H)-				61393													4982					3999		2542				12694		10255				3286													2888					21796								30658
5'-METHYLTHIOADENOSINE (M+Cl)-				4287	3849	2841				2239	4549	1930				3234	4895	2464				3477	5475	3099				5301	4873	6523				3109	5688	4091					8007					5840	6908	2555				4884	3417	3163				4955	4959	3876
DEOXYURIDINE (M+Cl)-	67680	61018	40660				39027	39692	26606				38888	47216	52910				32414	37695	37457				45858	34651	40807				47949	49582	52858				42040	40130	38418				49860	38226	56035				49917	53758	58888				45164	55607	58354			
GLUTATHIONE (OXIDIZED) (M-H)-				75717	36614	66148				61639	104229	66573				86509	120902	82266				110119	182268	56075				96198	93031	229356				69769	152731	55175					178863					99199	185275	92556				68000	87353	76392				127517	63938	102843
FUMARIC ACID (2M-H)-				59876		34650				4346	55727	31934					39877	11068				47693	38227	54108				40072	42742	16226				50023	63387	82752				28495	77300	10126				50547	68031	59056				57226	76377	67724				36483	50255	
MALEIC ACID (M-H)-				164622		101858				108561	336426	277434					152588	115865				398465	209473	467506				148799	399693	163345				219029	310711	211572				211139	316505	123768				130530	302525	360820				498866	287316	196768				160868	268804	143449
3-DEHYDROSHIKIMIC ACID (M-H)-																	82092	2518																50465						25412	174615	17337				138197	185066	87029						11780						54099
NAD (M-H)-				1781	2287	1973				2966	3932					1510						1402	4930	1870				2991	3901	7505				2913	10681	5948				4659	5155					2480	7592	4171					2817	3650				3435		
MALIC ACID (M-H)+[-H2O]				271098	136153	195405					314202					349903		243997				235999	278838	206621				223862		287784				272422	290989	265055				214708	275756	79618					304425	224680					404862	565319				321403	237903	224733
FUMARIC ACID (M-H)-				387031	139827	204280				108565	415398	277330				265608	306777	233227				398510	323860	467944				384068	396816	346362				256978	343470	354918				210983	373846	123987				421025	480235	470052				499429	465347	338620				284146	450928	322489
CREATINE (M-H)-				6182	40407	43280				33700	9546	35433				25866	23234	41762				34172	5361	33765				6139	26285	26896				11434	24941	48698				70804	18389	64020				25985	22755	43872				6007	4603	27873				21881	25140	24866
PHOSPHOCREATINE (M-H)-										8810																			3856											12461																				
CIS-7,10,13,16-DOCOSATETRAENOIC ACID (M+HCOO)-				6841	2679	5200				11995	5728	4726				5957	7733	6908				3843	1736	3267				4230	4716	1253				6684	1834	3463					2830					4353	2916	3171				4404	3101	2376				4965	8395	7218
THYMINE-D4(METHYL-D3,6-D1) [ISTD] (M-H)-					997648	903708				849020	808246	859703				852315		771839				784902	812467	842987				754202	799053						785865	860288				205249	792454	220471						857547				792686	852168	823968				712840	724758	687393
2,4-DIHYDROXYPTERIDINE (M-H)-													1405						18634	7986	19645				34118	33595	34967				32799	23363	26715				20556						4289						21874	3009	1946				1428		14973			
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
HIPPURIC ACID (M-H)-	179.0581	4.718	Time, min	464
STEARIC ACID (M-H)-	284.272	23.18	Time, min	5281
BILIVERDIN (M-H)-	582.253	18.594	Time, min	5280353
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
HYODEOXYCHOLIC ACID (M-H)-	392.2958	22.9	Time, min	5283820
4-PYRIDOXIC ACID (M-H)-	183.053	1.832	Time, min	6723
NERVONIC ACID (M-H)-	366.3488	24.133	Time, min	5281120
4-HYDROXYBENZOIC ACID (M-H)-	138.0315	4.068	Time, min	135
DEHYDROASCORBIC ACID (M-H)-	174.0161	0.787	Time, min	440667
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
TRYPTOPHAN (M-H)-	204.0865	3.599	Time, min	6305
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
CORTICOSTERONE (M+Cl)-	346.2104	15.328	Time, min	5753
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
METHYLMALONIC ACID (M-H)-	118.0267	1.489	Time, min	487
EPIBRASSINOLIDE [ISTD] (M+HCOO)-	480.3463	19.759	Time, min	3239
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
GLUCOSE (M+Cl)-	180.0643	0.691	Time, min	5793
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
IBUPROFEN CARBOXYLIC ACID (M-H)-	236.1064	12.927	Time, min	10444113
URSODIOL (M+HCOO)-	392.2918	21.566	Time, min	31401
URIDINE (M+Cl)-	244.0697	1.37	Time, min	6029
ALPHA-HYDROXYISOBUTYRIC ACID (M-H)-	104.0474	1.713	Time, min	11671
MYRISTOLEIC ACID (M-H)-	226.1932	22.075	Time, min	5281119
SALICYLATE #2 (M-H)-	138.0316	8.134	Time, min	338
CORTISOL (M+Cl)-	362.2083	13.721	Time, min	5754
CORTISOL (M+HCOO)-	362.2086	13.722	Time, min	5754
BEHENIC ACID (M-H)-	340.3331	24.062	Time, min	8215
CHOLIC ACID (M-H)-	408.2847	20.259	Time, min	221493
2-DEOXY-D-GLUCOSE (M+Cl)-	164.0686	0.736	Time, min	439268
IBUPROFEN (M-H)-	206.1304	18.812	Time, min	114864
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
OXALOACETIC ACID (M-H)-[-H2O]	132.0034	0.566	Time, min	970
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
DEOXYURIDINE (M+Cl)-	228.0723	1.686	Time, min	13712
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
2,4-DIHYDROXYPTERIDINE (M-H)-	164.032	1.55	Time, min	10250
METABOLITES_END
#END