#METABOLOMICS WORKBENCH araskind_20170619_184342 DATATRACK_ID:1063 STUDY_ID:ST000759 ANALYSIS_ID:AN001194 PROJECT_ID:PR000548
VERSION             	1
CREATED_ON             	July 4, 2017, 3:03 pm
#PROJECT
PR:PROJECT_TITLE                 	Oxidative Capacity and Metabolic Health
PR:PROJECT_TYPE                  	MS analysis
PR:PROJECT_SUMMARY               	To investigate the relationship between oxidative capacity and metabolic health
PR:INSTITUTE                     	University of Michigan
PR:DEPARTMENT                    	UMich Internal Medicine
PR:LABORATORY                    	Burant Lab
PR:LAST_NAME                     	Burant
PR:FIRST_NAME                    	Chuck
PR:ADDRESS                       	1500 E. Medical Center Drive Ann Arbor, MI 48109
PR:EMAIL                         	burantc@umich.edu
PR:PHONE                         	734 615-3481
#STUDY
ST:STUDY_TITLE                   	Age and exercise effect on metabolomics in rats
ST:STUDY_TYPE                    	MS analysis
ST:STUDY_SUMMARY                 	N/NIH rats were selected for either low (LRT) or high (HRT) response to
ST:STUDY_SUMMARY                 	training. Rats at 2 year of age were trained for 8 weeks with an improvement in
ST:STUDY_SUMMARY                 	oxidative capacity. Selection was also performed for high (HCR) or low (LCR)
ST:STUDY_SUMMARY                 	intrinsic running capacity. Young and old animals are compared to 12 week old
ST:STUDY_SUMMARY                 	animals.
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                    	12
ST:TOTAL_SUBJECTS                	46
#SUBJECT
SU:SUBJECT_TYPE                  	Rat
SU:SUBJECT_SPECIES               	Rattus norvegicus
SU:TAXONOMY_ID                   	10114
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	SU0019884	S00020814	Age:106 week | Line:LRT | Sex:Female | Training:yes	
SUBJECT_SAMPLE_FACTORS           	SU0019885	S00020815	Age:106 week | Line:LRT | Sex:Female | Training:yes	
SUBJECT_SAMPLE_FACTORS           	SU0019886	S00020816	Age:106 week | Line:LRT | Sex:Female | Training:yes	
SUBJECT_SAMPLE_FACTORS           	SU0019887	S00020817	Age:106 week | Line:LRT | Sex:Female | Training:yes	
SUBJECT_SAMPLE_FACTORS           	SU0019888	S00020818	Age:106 week | Line:LRT | Sex:Female | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019889	S00020819	Age:106 week | Line:LRT | Sex:Female | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019890	S00020820	Age:106 week | Line:LRT | Sex:Female | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019891	S00020821	Age:106 week | Line:LRT | Sex:Female | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019892	S00020822	Age:106 week | Line:HRT | Sex:Female | Training:yes	
SUBJECT_SAMPLE_FACTORS           	SU0019893	S00020823	Age:106 week | Line:HRT | Sex:Female | Training:yes	
SUBJECT_SAMPLE_FACTORS           	SU0019894	S00020824	Age:106 week | Line:HRT | Sex:Female | Training:yes	
SUBJECT_SAMPLE_FACTORS           	SU0019895	S00020825	Age:106 week | Line:HRT | Sex:Female | Training:yes	
SUBJECT_SAMPLE_FACTORS           	SU0019896	S00020826	Age:106 week | Line:HRT | Sex:Female | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019897	S00020827	Age:106 week | Line:HRT | Sex:Female | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019898	S00020828	Age:106 week | Line:HRT | Sex:Female | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019899	S00020829	Age:106 week | Line:HRT | Sex:Female | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019900	S00020830	Age:4 week | Line:LCR | Sex:Male | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019901	S00020831	Age:4 week | Line:LCR | Sex:Male | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019902	S00020832	Age:4 week | Line:LCR | Sex:Male | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019903	S00020833	Age:4 week | Line:LCR | Sex:Male | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019904	S00020834	Age:4 week | Line:LCR | Sex:Male | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019905	S00020835	Age:4 week | Line:LCR | Sex:Male | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019906	S00020836	Age:4 week | Line:HCR | Sex:Male | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019907	S00020837	Age:4 week | Line:HCR | Sex:Male | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019908	S00020838	Age:4 week | Line:HCR | Sex:Male | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019909	S00020839	Age:4 week | Line:HCR | Sex:Male | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019910	S00020840	Age:4 week | Line:HCR | Sex:Male | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019911	S00020841	Age:4 week | Line:HCR | Sex:Male | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019912	S00020842	Age:126 week | Line:LCR | Sex:Male | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019913	S00020843	Age:126 week | Line:LCR | Sex:Male | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019914	S00020844	Age:126 week | Line:LCR | Sex:Male | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019915	S00020845	Age:126 week | Line:LCR | Sex:Male | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019916	S00020846	Age:126 week | Line:HCR | Sex:Male | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019917	S00020847	Age:126 week | Line:HCR | Sex:Male | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019918	S00020848	Age:126 week | Line:HCR | Sex:Male | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019919	S00020849	Age:126 week | Line:HCR | Sex:Male | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019920	S00020850	Age:14 week | Line:LCR | Sex:Male | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019921	S00020851	Age:14 week | Line:LCR | Sex:Male | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019922	S00020852	Age:14 week | Line:LCR | Sex:Male | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019923	S00020853	Age:14 week | Line:LCR | Sex:Male | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019924	S00020854	Age:14 week | Line:LCR | Sex:Male | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019925	S00020855	Age:14 week | Line:HCR | Sex:Male | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019926	S00020856	Age:14 week | Line:HCR | Sex:Male | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019927	S00020857	Age:14 week | Line:HCR | Sex:Male | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019928	S00020858	Age:14 week | Line:HCR | Sex:Male | Training:no	
SUBJECT_SAMPLE_FACTORS           	SU0019929	S00020859	Age:14 week | Line:HCR | Sex:Male | Training:no	
#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_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	peak area normalized
MS_METABOLITE_DATA_START
Samples	S00020814	S00020815	S00020816	S00020817	S00020818	S00020819	S00020820	S00020821	S00020822	S00020823	S00020824	S00020825	S00020826	S00020827	S00020828	S00020829	S00020830	S00020831	S00020832	S00020833	S00020834	S00020835	S00020836	S00020837	S00020838	S00020839	S00020840	S00020841	S00020842	S00020843	S00020844	S00020845	S00020846	S00020847	S00020848	S00020849	S00020850	S00020851	S00020852	S00020853	S00020854	S00020855	S00020856	S00020857	S00020858	S00020859
Factors	Age:106 week | Line:LRT | Sex:Female | Training:yes	Age:106 week | Line:LRT | Sex:Female | Training:yes	Age:106 week | Line:LRT | Sex:Female | Training:yes	Age:106 week | Line:LRT | Sex:Female | Training:yes	Age:106 week | Line:LRT | Sex:Female | Training:no	Age:106 week | Line:LRT | Sex:Female | Training:no	Age:106 week | Line:LRT | Sex:Female | Training:no	Age:106 week | Line:LRT | Sex:Female | Training:no	Age:106 week | Line:HRT | Sex:Female | Training:yes	Age:106 week | Line:HRT | Sex:Female | Training:yes	Age:106 week | Line:HRT | Sex:Female | Training:yes	Age:106 week | Line:HRT | Sex:Female | Training:yes	Age:106 week | Line:HRT | Sex:Female | Training:no	Age:106 week | Line:HRT | Sex:Female | Training:no	Age:106 week | Line:HRT | Sex:Female | Training:no	Age:106 week | Line:HRT | Sex:Female | Training:no	Age:4 week | Line:LCR | Sex:Male | Training:no	Age:4 week | Line:LCR | Sex:Male | Training:no	Age:4 week | Line:LCR | Sex:Male | Training:no	Age:4 week | Line:LCR | Sex:Male | Training:no	Age:4 week | Line:LCR | Sex:Male | Training:no	Age:4 week | Line:LCR | Sex:Male | Training:no	Age:4 week | Line:HCR | Sex:Male | Training:no	Age:4 week | Line:HCR | Sex:Male | Training:no	Age:4 week | Line:HCR | Sex:Male | Training:no	Age:4 week | Line:HCR | Sex:Male | Training:no	Age:4 week | Line:HCR | Sex:Male | Training:no	Age:4 week | Line:HCR | Sex:Male | Training:no	Age:126 week | Line:LCR | Sex:Male | Training:no	Age:126 week | Line:LCR | Sex:Male | Training:no	Age:126 week | Line:LCR | Sex:Male | Training:no	Age:126 week | Line:LCR | Sex:Male | Training:no	Age:126 week | Line:HCR | Sex:Male | Training:no	Age:126 week | Line:HCR | Sex:Male | Training:no	Age:126 week | Line:HCR | Sex:Male | Training:no	Age:126 week | Line:HCR | Sex:Male | Training:no	Age:14 week | Line:LCR | Sex:Male | Training:no	Age:14 week | Line:LCR | Sex:Male | Training:no	Age:14 week | Line:LCR | Sex:Male | Training:no	Age:14 week | Line:LCR | Sex:Male | Training:no	Age:14 week | Line:LCR | Sex:Male | Training:no	Age:14 week | Line:HCR | Sex:Male | Training:no	Age:14 week | Line:HCR | Sex:Male | Training:no	Age:14 week | Line:HCR | Sex:Male | Training:no	Age:14 week | Line:HCR | Sex:Male | Training:no	Age:14 week | Line:HCR | Sex:Male | Training:no
16:0 LYSO PC (M+CL)-	5576	5045	4467	5850	5013	4440	5333	6870	6784	8586	7770	6443	8067	4897	7027	4552	9292	8925	9552	9060	9697	8338	9075	7431	8706	8813	8589	9075	5681	9785	9084	7873	8326	4464	7665	6771	9182	8665	10158	9490	8163	10877	8323	8863	9698	9478
16:0 LYSO PC (M+HCOO)-	222902	172609	149478	218083	178319	192635	247577	242842	268133	267894	272833	212394	286313	134773	226745	170020	312459	316755	372107	321197	385620	271453	309058	286139	269386	288340	283192	319565	188201	326085	278982	283625	268135	161910	274844	260227	312687	313338	361702	340443	298804	467781	388354	336209	352703	392526
18:0 LYSO-PE (M-H)-	89344	31542	33167	126350	84618	53361	96792	120932	109966	109235	160220	65821	185232	34281	102952	105844	298403	333770	510461	272726	412586	186514	188595	156487	130938	197592	158356	226508	112629	159269	157867	207903	145018	75626	139119	132762	136451	185297	207938	208550	209472	253546	218532	172475	219724	253466
2-DEOXY-D-GLUCOSE (M+CL)-	71459	28126		35656	52461	90485	53355	33804	56808	36110	30473	80449	13624	52705	65179	44598	33344	27795		22049	17737	24885	11349	2861		6581	12932	10864	12967	9224	2059	3102	12114	2298	11844	40474	15395	122500	9528	72966	116455	29387	157463	104549	158244	75395
2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)-	85419	62908	72526	79115	63916	100984	86693	131329	68795	76782	70149	40684	261595	34705	57993	62990	72640	136210	169924	186109	138433	101193	75115	88776	169784	129415	124170	100416	634926	194569	106384	186406	217049	95395	132071	148039	102745	44180	78240	101948	55664	51399	49449	44690	50719	85453
2-HYDROXYBUTYRIC ACID (M-H)-	48621	72221	46353	58264	83144	57323	68287	80354	72160	83284	117332	32183	64300	45454	55499	66314	91243	70161	112206	94990	119193	155804	44573	48011	60972	81618	22820	60167	51734	46528	56412	186306	34200	101686	45888	24087	52341	64193	57890	76176	45369	47245	45601	64580	68074	54211
3-(2-HYDROXYPHENYL)PROPANOIC ACID (M-H)-				2811	3036	3451	5348	7350	2079	4097		1664	7414		2633		2714	2501	6615		4979	5688	3646	6739	1748	6161	2951	2572	2637	6202	6225	8503	12485	9077	9060	9737	3779		4641	5293		3682	3624	4787		5197
3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)-	124382	116355	71221	48280	100352	79148	106436	196411	104333	35907	189148	57124	45433	35633	53845	134743	341515	276876	356592	328445	347596	660334	345633	571731	456530	676456	355439	301459	195338	261063	176883	126450	390945	456637	153009	202543	281598	243198	127044	237057	261965	165060	252595	315413	237312	238932
4-COUMARIC ACID (M-H)-	80537	36598	36238	61223	62170	70667	53722	100540	37458	86656	134008	66948	222232	61993	88376	78878	25454	12630	17507	11026	28530	14455	24832	9298	8027	13140	16228	24889	19846	85786	90413	102292	65525	107050	108592	79682	16627	30868	11381	12063	7728	78364	4618	13182	14686	7370
4-HYDROXYBENZOIC ACID (M-H)-	9806	4984	4945	5301	6969	6756	6414	9117	7162	6439	11576	3883		3306	7039	6956	7910	11732	10526	9930	7866	10794	11397	8397	8086	8662	9039	8637	7949	11331			7987	11525		8985				4165						
4-NITROPHENOL (M-H)-	60154	43084	41804	44514	42918	42242	39841	54991	40009	40656	44197	40781	50437	39472	39261	51997	39368	41473	53489	45048	42208	47830	43572	44559	42984	43227	49820	46726	44299	40235	49341	47151	44457	42251	37945	44671	45899	37840	41388	32561	37874	36035	32542	31763	38138	35212
4-PYRIDOXIC ACID (M-H)-	19051	28999	21754	22104	29535	25128	21656	69250	25711	62449	45851	18613	161637	7373	25358	36958	207352	220433	226184	272646	244719	202847	304385	526612	375754	460455	375672	199846	27963	151000	72557	131439	197151	171014		93736	178409	154440	159484	172624	156662	110676	96549	192710	134296	169941
5'-METHYLTHIOADENOSINE (M+CL)-	3761	9768	4389	5494	4377	6670	5142	8441	4132	7976	8171	2974	13991	2306	3313	5638	12411	23655	22357	27170	20885	28190	29052	44449	24321	21155	31423	29103	14907	9971	9474		10279	8689	9846	13321	11338	6024	12843	4157	5644	8869	7319	13641	7461	7122
5-VALEROLACTONE (M+HCOO)-										10340			52731				47238	59559	98071	168194	56190	121731	52736	88983	95445	19036	60771	70524	53224	46526	30090	33706	50899	29166	55232	42912	19273	20904	29137	27146	20784	10348	16740	41705	16670	16427
ADENOSINE (M+CL)-	9814	30044	9592	7929	18173	11873	8407	2334	11593	38742	10247	13968		2993	8738	9043	1306161	364071	49424	1439518	284616	823357	479336	549145	2317963	489717	518191	759639	31538	302925	134947		340169	46441	449009	190819			828485				980711			
ADENOSINE 5'-MONOPHOSPHATE (M-H)-																	5048	8660		15656		23493		11778	17063	4849				6663	2934		3598	3954	11251	1116										
ADIPIC ACID (M-H)-	36338	20508	22924	29104	22025	23191	21130	26643	17158	31692	21324	22583	31754	13076	1111	46038	21610	23967	50618	36648	9865	26320	15598	47638	39246	142556	38576	31694	4847	5631	9048	12593	8464	2770	5224	6044	9467	8293	9839	12632	7528	7410	12314	7212	1544	8453
ALLANTOIN (M-H)-		9811	13518		11969		12858	11071	7659		3344	14966	3012	11844	14656		5869	5220		4917		3850		4831			4207	3831	3565				3848	3452	3294	1286	1677			1122		4703		4684		1586
ARACHIDIC ACID (M-H)-	1762	2314	1795	2415			1503	2551	1779	3217		1199				1313	1930	4434	5447	3988	1375	2028	1821	2615	2214	1995	2435	2414	1929		1713	1681	2184				1727	6015	5842	4115	3421	6748	6322	3609	8378	3619
ARACHIDONIC ACID (M-H)-	1048610	1142469	570212	1075142	1261992	851716	1001357	913354	1327811	1887071	1459547	840407	1116418	408801	521940	914405	1896328	2725260	2725100	1822079	2384872	1725665	1767320	2134676	2304797	2058554	1823945	2677389	882146	1209059	1650861	980959	1713740	666761	817778	929774	1039924	1842978	1620154	1275026	1498140	1238018	2992268	2220314	2986638	2961093
AZELAIC ACID (M-H)-	27019	21774	23137	22170	22196	12573	20044	42844	22753	26321	31977	18394	57681	16756	25704	26658	29640	25455	43984	38460	39527	43349	51516	27986	32963	35132	30469	33951	26973	20568	35005	33262	30891	27908	23860	34542	9218	14947	19510	10991	6391	14825	11257	18311	11528	13364
BEHENIC ACID (M-H)-		1182	1039	1982				2287	1391	3003			1387			1530	1162	3937	4282	2718	1849	1800	1455	2025			1551	2291	1426		1484	1482	1357				1750	4774	4397	3588	2235	7513	4966	5326	6249	2481
BENZOIC ACID (M-H)-	22800	17726	23418	12716	17027	17135	17120	26368	24221	31557	27741	12734	27616	16769	11263	18377	16119	19427	20073	19797	15873	28137	17082	32287	16146	18723	16016	17604	17551	21881	19529	19678	23488	26635	15681	22455	10072	14274	16547	14675	13886	15196	9311	13300	14647	8043
CHOLIC ACID (2M-H)-	520223	223375	196303	141156	19768	26534	684043	1172510	297077	71945	1958423	129335	2263232	18068	147065	7974	858369	2208631	5530479	6017665	4302292	1740413	1759508	1385886	649727	844130	1316806	4345042	615463	1408066	153174	466336	27705	32521	1371306	281922	2068150	746592	2536437	2808514	1576757	255516	688840	1709339	822330	746364
CHOLIC ACID (M-H)-	10873	166063	151496	4695	19343	25207	325877	26516	202558	64165	491731	107522	514741	17551	118955	7870	362137	14309	25505	28713	617988	16904	472531	439149	317770	345172	411906	27689	48391	43122	10231	266980	26271	30966	26857	196400	505803	21473	35452	27138	29817	7080	11406	18942	9894	343332
CIS-11-EICOSENOIC ACID (M-H)-	12140	17060	15847	22127	18497	12752	14466	18174	19428	28012	14365	12499	10056	7652	8300	14385	21214	52227	48218	22578	19011	18076	25087	24651	22519	21920	16875	26557	16572	7922	22178	27926	16486	6759	6209	9944	8112	40283	34217	35562	21649	32460	50273	16944	38770	53203
CIS-ACONITIC ACID (M-H)-											6764		126596		5055	2842	238881	67527	34120	168354	58926	65389	74868	55352	58663	177327	214776	178134	337048	803784	138984	391843	384254	564546	166980	431528	88361	52360	37710	39242	23932	34865	26806	47549	30882	17558
CITRAMALIC ACID (M-H)-	14477	12817		8248		27815	15615			21180	10398		94092		12550		67006	65449	93812	70105	107392	86645	81029	98513	115986	105400	116733	88303	92882	113246	53529	89446	95273	102399	64218	70535	81778	62354	64594	79363	58906	51014	12545	64950	48443	18246
CITRIC ACID (M-H)-	77859	46099	18354	49233	43794	152605	135412	45557	24953	139865	147268	12896	1515264	7263	84695	4417	8097552	4091960	8128615	9648121	7967830	8090484	6443614	2399334	7958062	8049503	8399640	8387458	7697644	7277603	7528816	4929547	8090053	6477413	7125970	6718057	1114645	478147	345619	467299	621736	460995	449665	340272	430591	343497
CORTICOSTERONE (M+CL)-	26538	106131	63688	44054	56739	146380	90212	142305	63098	126200	79977	47067	26269	5914	11120	79355	134158	104973	80618	54442	151309	21216	149892	191596	157573	98995	106414	154748	104335	215252	173079	178414	198456	118963	234262	263759	138031	135588	84499	104450	93232	239311	92217	172474	205820	155126
CORTICOSTERONE (M+HCOO)-	26833	93326	57648	41188	50736	119791	78092	117831	56141	101523	68991	42725	23853	6083	10932	68440	138648	136374	127156	100045	183929	33949	199008	264595	216007	139093	151440	193456	179734	273157	255287	242446	214377	241485	266438	315394	108285	108155	68901	88163	77503	183497	74786	135052	159773	118691
DEHYDROASCORBIC ACID (M-H)-									2700				200727				2178841	2142140	2281689	2716348	2182130	2615467	1982136	3044628	1976837	2786751	2338123	2288063	1878492	1988129	1583243	1902056	2454817	1869117	1629194	1518127	233513	111654	124494	115993	145447	116746	140414	100580	113395	124464
DEOXYCHOLIC ACID (2M-H)-	3547		2009	1670				4136			8217		13925				4684	6580	77144	10792	59362	6711	24537	12013	6851	8368	11485	56899	30036	12972		8445	1832	3080	9157	1341	13703	11674	23763	56243	15761	1254		16444	4341	3705
DEOXYCHOLIC ACID (M-H)-	49646	6902	32606	35154		10078		66736	20618	14482	50591		95743	4447	10099	18891	89922	98463	326134	104512	245028	61684	139949	108650	92854	91158	109943	257581	72424	53606	17904	75160	52250	61145	56490		112177	70948	142390	232833	101301		25705	131213	56520	53359
DEOXYURIDINE (M+CL)-	353607	580436	361015	465833	464148	509779	425581	542433	803498	666936	721229	301809	941200	232274	487491	577570	1027351	1182743	259253	1014577	286789	949945	458141	303926	414901	1136614	1038098	1087923	2182415	550340	713960	717127	449547	336710	575627	702137	1115874	761639	687426	754711	740485	691141	439442	572753	498230	640615
DOCOSAHEXAENOIC ACID (M-H)-	1037598	892871	762409	989585	1315941	832624	962038	1017191	1344122	1852874	1324304	700691	1011846	378671	482869	993063	1667086	2533609	2109819	1513322	1739648	1119671	1542771	1181688	1411957	1679982	1179202	1496049	715271	827862	1113519	948507	1364040	487778	569942	575699	353865	1190740	554361	686759	618897	442228	808505	429000	828466	1222834
EDTA (M-H)-																	58258	521123	178257	248350	272792	313103	209574		70787	64425	179619	381807		174106	496170	47450	311341	993057	62402	523934										
ERUCIC ACID (M-H)-	1490	1137	1455	2672		1203		1469	1261	3586	1112		1156			1422	1817	5758	6388	3244	1688	3065	2576	3040	2252	2229	1510	3765	1591		1552	3517	1540				2079	6394	6377	5609	4443	6232	8701	5931	9819	3334
ETHYLMALONIC ACID (M-H)-	9064			6642	5885	5080		16276	6427				29187			5103	17104	28724	24113	27519	20775	31173	49903	38888	40072	52120	14234	16152	11001	20067	11954	27109	20478	18179	11030	11058	34302	27539	24247	17715	25250	15912	14840	12950	9793	16687
GLUCOSE (M+CL)-	1426933	1824987	1817052	806082	998607	7826	2100063	1129140	1058851	679839	41388	2214086	96745	1567101	728577	449756	351467	272459	27414	265603		249945	2051	213415	31205	48044	210654	263032	452763	22543	4550	20124	199669	225315	306803	32126	1922502	3008892	42008	7952	3009456	37315	2557586	3054654	3076742	1947182
GLUTARIC ACID (M-H)-	10122		7536	12305	3831	7962	9044	22197	5173		25813		27511		8132	7587			10134	3930	4388	5143		14021	11118	80182	9747	12313		8588	4057	18457	14004		8065	4777	6584	5625	5246	8428		5811	12783	12067	8964	5240
GLYCERIC ACID (M-H)-		49693			38910			12459	75164		19845		2914	20981	41010		19679			13698	22874		14253		19893		16381	19780				15930			19317		29968	38368		41099	35740		26554	52349	52496	33684
GLYCOCHOLIC ACID (M-H)-	292957	51305	41767	60185	10042	51652	56483	388801	42243	58356	134705	44206	224734	31758	421852	13873	1209921	1133512	313539	490103	239830	22673	186879	178379	465706	214230	910317	255598	7620	74137	140119	117790	24324	25922	240349	81248	97882	34634	14379	41347	47532	9207	264059	29799	17583	194599
HEPTADECANOIC ACID (M-H)-	7205	12812	13018	10829	10975	5446	9793	16198	12463	12188	8094	11081	7061	7715	5658	7754	10457	24876	29494	14359	10030	11965	10472	14946	10903	9117	12694	10249	9157	5169	11665	10763	9529	3924	4705	6057	6105	17883	10621	9626	7391	14823	17892	12846	17316	20500
HIPPURIC ACID (M-H)-	599051	319593	155972	328506	301334	581834	335133	913569	216390	1106453	1181321	255304	1917280	118756	420430	501950	377922	609209	415337	409537	560911	581128	317333	300067	104520	739528	379410	158780	84627	623895	361734	526720	1082214	610998	422663	362867	1569026	1141977	1025361	1164775	811552	1323759	594209	1180993	510216	1139076
HYODEOXYCHOLIC ACID (M-H)-	1025227	1129542	1156278	913896	1067843	1291838	1078445	624304	998573	925265	903986	1803880	916500	633242	1008838	951887	662864	1080805	1023085	1085017	986046	915985	952029	1092497	1088790	1021783	1707397	1032111	1144901	1506538	789744	987897	968593	459038	529785	572814	249280	1147721	1149430	1030945	523710	625299	747648	1165125	1118298	864975
INDOLE-3-ACETIC ACID (M-H)-	2125	1584	2408			2319	3476	4194	1945	1966	2366		4756			2573	5487	6190	5565		3357	2637		6210	3415	3795	9750	3450	5651	2831	5828	6380	5516	3537	4742	5481	7515	5131	3660	8424	4836	3174	3846	4917	5262	5096
INOSINE (M-H)-													5608				70012	18972		45017		53426			59565	32243				57041			18916		49867		82789	152512	197179	88646	252939	104715	215612	8385	7992	167576
KYNURENIC ACID (M-H)-					1991		1968	3253	3050		5724	2535	14129			3456	5320	5349	5290	3107	3226	5684	4001	5908	6419	4018	3599	2903	2858	5484	3375	9232	9389	8343	10901	9089	6337	3283	3852	3532	3136	4846	2014		3262	2753
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-	413699	531481	522309	558024	495320	434506	482915	594421	481300	433394	426947	530186	370688	477461	439101	488093	353842	363547	368492	366610	357704	390336	369028	359481	374510	349865	355557	403468	412723	392774	432915	391351	390710	429980	390037	419948	393864	376126	453238	371644	390056	403724	353668	379888	390870	388302
L-[15N]ANTHRANILIC ACID [ISTD] (M-H)-	260426	378769	377386	371246		267841	337448	388370	351613	309086	264059	362963	223465	346891	298518	329529	200664		300447	327876	285787	332357	274194	338457	323126		273535	324085	246903	263242	297276	263380	299053	300225		365655	240133	211250	318257	266990	244022	324588	225091	287015		251293
LEUCINE (M-H)-	79933	111648	106197	129516	104352	156586	128236	222950	99107	107915	78410	87729	271645	31547	129430	118756	68156	48249	54595	88606	91876	87823	69365	112385	93230	75909	30426	76051	191396	170870	201248	170796	157494	129212	144764	215595	285397	290567	450408		239964	124817	170023	281503	179492	282695
LEUKOTRIENE B4 (M-H)-																					5579	6292			1630		2885	9097															1377			
LIGNOCERIC ACID (M-H)-	3441	3334	3380	4521	2852	2343	2533	4783	3007	6206	2998	4023	2793	1788	3984	3641	2575	6543	5889	5052	3114	3318	3289	4481	3326	2529	2908	4494	4711	2307	2654	2913	2547	1910	1756	3057	4337	8593	10399	10552	6160	17644	11819	10873	16641	7190
LINOLEIC ACID (M-H)-	854700	996609	742803	1178084	1341922	737268	994127	1073801	1235699	1670960	1313287	879042	893871	436536	417876	735245	782737	1653065	1682042	943529	780381	597161	844716	936905	1058134	752857	616890	653666	494097	343027	1145669	944229	984687	382122	227455	416690	211847	985897	424031	527445	315035	444165	919089	414100	882172	1748028
MALEIC ACID (M-H)-	30890	30722	13329	33969	19820	38088	20149	44678	30968	33772	35285	24257	52712	15634	41212	28915		15522	24578	21119	21448	21567	12046	24552	24175	51415	16570	17935	21614	26056	6609	53674	32867	59389	36380	21270	29761	17691	16758	31285	21119	24061	20126	32824	36042	20471
MALIC ACID (M-H)+[-H2O]	8007		9284			9509	7267	46088		9426	9162	20378	42246			7444	29015	14582	20723	23253	4768	20948	12711	27982	34947	40581	38609	30735	27625	30098	3925	65754	37188	18225	47939	28072	12302	9440	16699	31355	20688	16119	16700	32824	22368	4675
MALIC ACID (M-H)-	77418	61635	49193	33009		42768	33459	96230			30914	7426	205504	18979	19635		350391	222357	446174	331414	341719	313045	344936	393960	486462	755645	267827	193858	381286	435061	348549	912469	524584	397769	705955	436788	195675	71845	134113	169942	77754	185220	93565	135101	214803	109731
MANDELIC ACID #2 (M-H)-											1259		8081				5307	10961	9982	9590	7872		9499	8762		6603	10563	6776	4944	8105	3645		3456			5354	7101			3602	1790	6147		9485		
MANDELIC ACID (M-H)-							1817	4376					7267				5050	12226	8565	14251	9974		4308	15036	18554	5011	8471		11038	5864	5051	4056	7457	5144		6303	5232	3741		3862		2815	1886	3700		
METHYLMALONIC ACID (M-H)-	27143		17229	26163	21216	35946	28299	46405	42787	35421	80120	21196	119569	19204	31980	47045	178492	359584	170423	199934	205262	194097	110094	222787	176778	307453	313946	188230	72720	71263	80817	75161	27276	57461	62551	68709	270621	170949	150225	256626	117654	203932	90833	165227	105478	94530
MEVALONIC ACID (M-H)-	76383	47845	41524	63983	49211	70168	52696	91360	52764	78676	62983	56850	47325	23308	45866	77571	34056	24118	26880	36737	19876	31381	16112	39128	28509	61258	40439	43982		23034		48003					34865	34462	33062	29356	15004	47482	24219	45287	24688	30461
MYRISTIC ACID (M-H)-	13458	27072	24998	27524	27914	19040	22256	33028	24182	26173	16327	24363	21019	15852	9902	20727	87097	177324	159579	70627	66175	55386	77114	71720	63342	55569	52716	57303	22013	12255	26364	23616	29654	12484	10775	15062	13263	36073	22948	17594	13706	20656	33704	24855	34547	52940
MYRISTOLEIC ACID (M-H)-	4575	5111	3346	5524	4651	3081	2947	3656	7214	6581	5607	5043	3248	1547	1586	3238	9388	12184	22263	5446	4535	8100	4794	5274	12801	25740	2615	3173	2834	3223	6754	7520	6858	2325		2044		2250	3742	4303	2730	2962	5839	2110	3193	11745
N-ACETYL-D-GLUCOSAMINE (M+CL)-							43017		35785	53498			12400				15450	10179		9597		7094		4714			6059	7426	8362			1631			6051	3225	9552	45227	14974	41034	43187	11656	39876	41295	48221	
N-ACETYL-L-LEUCINE (M-H)-	2109	3248	3588	4127	5817	5293	5242	8032	6027	4971	5387		31273		3575	4648	3624	7962	4882	7529	6501	10255	8154	17346	23221	8072	12881	6641	6505	11050	10916	23606	14415	12265	7939		13951		10714	10206	6534	6287	4449	9784		7228
NERVONIC ACID (M-H)-	9979	5268	5401	18468	7426	7076	6362	8360	9808	24174	6149	6323	9564	2404	8394	11317	11469	35286	25301	20495	12414	16252	16296	19696	15881	13054	10095	20211	17092	6855	9555	25990	9092	6342	4108	8354	15797	44443	55471	45130	31052	86355	59461	41311	77141	30415
OLEOYL-GLYCEROL (M+HCOO)-	3978	7174	5085	6886	15361	7971	9796	17241	8230	26647	12037	3680	6102	1637	4024	6523	2194		6466	2857	1983	1184	2173	1773	2720	1195	1001	2576		2278	3695	5308	4671	2394	3013	3268		2228	1308	1152		1152	2781	1001	2151	3158
OMEGA-HYDROXYDODECANOIC ACID (M-H)-																	6487	5023	6107	2833	3416	2595	4024	2725	2881	2360	2730	4147																		
PALMITIC ACID (M-H)-	407349	639537	710862	589988	729887	399512	517859	751713	573187	721405	369683	550995	280879	315498	220828	403060	724271	1619478	1374706	871214	574702	618850	680802	867284	880656	528919	672600	655578	341315	216340	610582	385038	613563	253836	121322	230418	127243	717091	369521	313518	193066	320857	813332	315758	872389	1311819
PALMITOLEIC ACID (M-H)-	224278	307652	201798	411620	346085	189050	231283	181686	401298	484260	361801	340068	173210	119124	94229	187356	154577	448164	478949	196737	206657	228244	139868	185116	186655	104915	126018	133072	59389	61330	135071	140008	128560	61455	34171	49676	37862	134404	69397	60839	46051	63193	140791	77084	162628	435011
PANTOTHENIC ACID (M+CL)-										4262			11176				10335	21264	10710	48125	12665	60907	5867	10023	45265	21938	8808	9210	12812	15600	20519	16876	16826	18067	6540	22278		17196	23750	7214	19558	3307	12917	5786	16864	4867
PANTOTHENIC ACID (M-H)-	12381	12590	8729	11676	14323	16225	10564	15968	14852	26469	24919	12397	45175	8568	17398	14003	32014	61596	75845	129654	41033	177143	20289	39384	137234	61168	33288	33819	45929	57961	20594	60139	23153	43016	35838	30945	27090	31539	49380	33776	39363	17822	26885	30526	36646	21088
PHENYLALANINE (M-H)-	193077	284624	157108	238046	232780	303486	197880	376538	229972	280366	176805	139739	682890	102222	249862	275440	322618	300600	304957	360830	284663	285458	337236	356211	389127	399891	211033	259076	753305	371240	488083	258224	284963	170042	318784	409761	428224	423007	637901	442499	386075	264469	367795	539342	489330	463199
PIMELIC ACID (M-H)-								3300			3715											6173		9689	5894	14876								4361									2122			
PYRUVIC ACID (M-H)-	18130	22673			15362	15100		23488	12318	19852	24235	10137	1993		14743		4029	12338		8202		13497		16564				23079	21473	5387	3691		3032	4201	4461	6070										
SALICYLATE #2 (M-H)-	358348	303873	259323	434234	355199	527037	460214	910841	490005	438739	508102	321570	1202659	160633	305072	418731	93788	75602	105621	204299	152923	203379	38620	101787	59683	134201	79433	75581	295093	685067	501500	519658	686320	397452	1025583	632138	756861	626420	420951	572476	384774	748878	321871	457310	487869	417400
SEBACIC ACID (M-H)-	3538				2977			4343	2868	3454	2413		7700	1850		3306	76761	48081	74726	132108	26904	45719	76337	40852	45577	60716	77737	51515	4109	4327	6432	7106	6825	5529	3878	5369		3391	2984		2304	2988		3063		3658
STEARIC ACID (M-H)-	175734	197458	173184	290871	160142	62911	173312	171428	258789	470146	150412	245016	332660	103341	199068	354980	388225	753579	645944	530777	312391	270606	265605	247370	204377	209569	238155	265869	401503	162809	408915	395889	276011	61960	262420	341416	725404	1333681	1068625	863271	607791	949488	1443482	1267186	1713369	1073328
SUBERIC ACID (M-H)-	8803	5278		4672	6147	4905		11048	4303	6773	7136		10978			6203	16408	12824	29353	22901	12125	20635	22388	18758	15894	30617	19045	14097	7113		8346	8362	8961	7643		7258	7373	10728	15091	10396	8893	6491	6014	6061	6125	7287
SUCCINIC ACID (M-H)-	330868	363037	235786	330706	155521	289324	179650	325909	274148	301616	440084	185280	214758	74277	286243	264152	78078	80074	134482	144922	81753	88139	105676	173985	156517	2272637	74487	127840	110993	65364	53997	145452	69578	155439	95881	57903	255814	341577	289486	275034	284230	264794	321069	389971	459120	264210
THYMIDINE (M+CL)-	118508	186188	109078	146316	180354	181049	135076	212652	181568	254642	266394	114251	526295	57885	179532	185128	423978	1009481	938987	364208	371913	872219	1136620	967820	1505996	946891	808456	814413	493484	262835	404157	762160	613968	180872	596668	715403	453511	362792	316337	242932	192850	350164	179057	323373	293628	455376
THYMIDINE (M+HCOO)-	27929	45670	28668	33263	38695	38511	28763	41865	38584	47230	48401	30249	47555	17631	35175	37833	50519	63306	51433	47718	43333	48381	66680	48895	87252	40880	44860	51967	32182	32489	60542	55007	41212	14959	38714	47507	47453	42007	39227	52545	40451	45017	40973	42380	35806	56269
TRANS-ACONITIC ACID (M-H)-	35227	65809	34934	29441	52552	78645	29790			51808	78751		347392	5091	57338	33236	1765030	1488968	1892239	2174412	1635907	2518394	1678251	2290774	1555277	2047203	2265779	2308864	1449047	1654838	1029864	1464852	2081326		1141054	1194889	389855	182115	172943	175629	216915	216708	224443	203915	206598	175544
TRANS-VACCENIC ACID (M-H)-	1200612	1576789	1150351	1611706	2101272	941064	1395231	1129615	1842825	2413846	1912649	1398322	835717	646761	464653	927602	1292287	3026557	3002445	1484729	1319393	844294	1256291	1232076	1423738	902954	899480	1234827	511779	401567	1413798	993126	1039899	530752	223167	406527	198374	1185002	482558	564070	347320	525051	1597846	460452	1513587	2765842
TRICARBALLYLIC ACID (M-H)-	7745					5358		5142		8812	13181		95113		13439		268490	463571	442919	566990	762086	717126	681783	814375	704996	767621	810192	863442	232910	390655	240216	314173	269735	375383	198885	402814	102134	56071	58971	79284	48893	45098	53231	118977	58034	53378
TRICARBALLYLIC ACID (M-H)-[-H2O]		8279						8097			13189		18866			2556	44519	36172	78206	70034	183516	90915	90163	161065	252431	81022	210692	183696	47644	52908	28082	35283	33900	37119	51922	49032	11185			9573		5921		15008	3539	
TRICOSANOIC ACID (M-H)-			1380	2140	1289			2358	1644	2207		1693			1376	1546		2463	2257	1721	1648	1363	1184	2803	1181			1954	2293		1093	1119	1063			1345	1994	2980	4696	4235	3099	4046	3723	5712	4813	2988
TRYPTOPHAN (M-H)-	2762494	3611304	2358687	3722460	3211627	4272703	3313639	4517020	3980382	4318972	3331053	3127564	7053627	1635374	3247560	4217579	2811556	2424446	3374233	3315001	3328109	3831646	3431484	2756246	2729008	2512888	2451681	2788427	3245605	4091310	6393012	4250828	4430714	3244206	4558896	5328468	4910140	4629685	5690935	4926880	4681464	4113267	4223539	5635516	5441082	4947606
TYROSINE (M-H)-	33869	30408	18620	26849	20005	39339	12990	34614	13043	38060	27302	28047	74310	18698	55980	25482	37711	27721	40497	32996	43264	36949	27168	24054	34253	13791	23339	19944	85613	41425	47737	26761	33392	23153	37066	51189	76867	32701	37907	81415	28122	51495	49168	41148	25444	22602
URIC ACID (M-H)-	260273	539073	244823	281920	218616	403046	311416	478705	142451	439939	449723	210132	276511	133214	399318	247484	398252	216096	120744	221695	103440	124448	284050	170796	82302	393043	104376	253582	285698	93417	215536	179312	330496	146880	380123	228184	726306	785291	719908	942893	704179	686080	655039	891119	960820	787115
URIDINE (M+CL)-	640961	1206557	547549	767425	341883	1085090	516522	1688848	548282	1574436	1217547	321326	1451429	241196	727697	550407	1342618	843916	810491	1036656	996206	788690	1073290	434152	1522323	1969152	682159	1411717	393499	520382	535833	1053887	359792	217153	1008299	565161	2180781	2178930	2773109	2003162	2380310	1334352	1771505	2364793	2487710	2014381
URIDINE (M-H)-	33292	63766	32628	117641	52805	50253	86378	81433	42806	80238	64447		86950	25919	54139	36460	89724	61350	48205	69080	56251	57794	51546	17225	93469	117631	32631	85502	137934	134625	91022	129570	63122	40415	44142		171307	96877	214688	123635	137059	61367	94845	108938	112424	134040
URSODIOL (M+HCOO)-	16528	23409	22325	10173	2314	1742	12194	24710	11121	4948	35790	10630	44682	5096	11074	2328	12857	132816	68310	26283	62039	34330	52552	33026	114967	552304	25685	53109	92689	49633	9225	47613	5111	7142	39244	7489	28676	44592	45238	67204	40616	7664	61822	33011	15802	16612
XANTHOSINE (M-H)-																	1322		1832	3279	13773		2431	23967	12559	78146	16940	6209						1608											2135	
ZEATIN [ISTD] (M+CL)-	100579	147098	133828	136595	140826	118194	131593	179523	144389	136741	115776	135331	169238	110620	102142	133115	188091	219559	224914	232121	191409	250498	215712	230224	210816	206680	214911	214647	236939	188621	243309	213703	222337	192935	170077	229518	148315	157496	178372	146342	132809	150958	162726	163250	164019	164997
ZEATIN [ISTD] (M-H)-	63067	93532	87765	89206	91540	70725	84347	112386	88005	85640	72487	91600	100386	69647	64944	84491	99574	115338	115812	118949	97113	124239	107015	113830	102042	103847	108620	111101	132635	102419	134062	113116	116908	103907	95006	118690	86591	91842	106293	85795	82841	92416	97836	96647	99493	100346
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
16:0 LYSO PC (M+CL)-	495.3335	22.238		460602
16:0 LYSO PC (M+HCOO)-	495.3329	22.233		460602
18:0 LYSO-PE (M-H)-	481.317	22.683		9547068
2-DEOXY-D-GLUCOSE (M+CL)-	164.0683	0.724		439268
2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)-	118.0629	3.406		853180
2-HYDROXYBUTYRIC ACID (M-H)-	104.0474	1.725		11266
3-(2-HYDROXYPHENYL)PROPANOIC ACID (M-H)-	166.0627	7.739		873
3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)-	162.0522	1.578		1662
4-COUMARIC ACID (M-H)-	164.047	6.9		637542
4-HYDROXYBENZOIC ACID (M-H)-	138.0315	4.049		135
4-NITROPHENOL (M-H)-	139.0268	6.963		980
4-PYRIDOXIC ACID (M-H)-	183.053	1.841		6723
5'-METHYLTHIOADENOSINE (M+CL)-	297.0888	4.447		439176
5-VALEROLACTONE (M+HCOO)-	100.0524	1.742		10953
ADENOSINE (M+CL)-	267.0961	1.761		60961
ADENOSINE 5'-MONOPHOSPHATE (M-H)-	347.0613	0.961		6083
ADIPIC ACID (M-H)-	146.0582	3.493		196
ALLANTOIN (M-H)-	158.0435	0.691		439714
ARACHIDIC ACID (M-H)-	312.3031	23.562		10467
ARACHIDONIC ACID (M-H)-	304.2408	22.708		444899
AZELAIC ACID (M-H)-	188.1029	10.615		2266
BEHENIC ACID (M-H)-	340.334	24.043		8215
BENZOIC ACID (M-H)-	122.0365	4.89		243
CHOLIC ACID (2M-H)-	408.2889	20.224		221493
CHOLIC ACID (M-H)-	408.2871	20.323		221493
CIS-11-EICOSENOIC ACID (M-H)-	310.2869	23.243		5282768
CIS-ACONITIC ACID (M-H)-	174.0164	1.461		643757
CITRAMALIC ACID (M-H)-	148.0369	1.38		441696
CITRIC ACID (M-H)-	192.027	1.021		311
CORTICOSTERONE (M+CL)-	346.2145	15.31		5753
CORTICOSTERONE (M+HCOO)-	346.2145	15.312		5753
DEHYDROASCORBIC ACID (M-H)-	174.0161	0.795		440667
DEOXYCHOLIC ACID (2M-H)-	392.2915	21.651		222528
DEOXYCHOLIC ACID (M-H)-	392.2925	21.655		222528
DEOXYURIDINE (M+CL)-	228.0747	1.581		13712
DOCOSAHEXAENOIC ACID (M-H)-	328.2411	22.697		445580
EDTA (M-H)-	292.0903	1.237		6049
ERUCIC ACID (M-H)-	338.3184	23.632		5281116
ETHYLMALONIC ACID (M-H)-	132.042	2.709		11756
GLUCOSE (M+CL)-	180.0635	0.7		5793
GLUTARIC ACID (M-H)-	132.042	2.005		743
GLYCERIC ACID (M-H)-	106.0265	0.806		439194
GLYCOCHOLIC ACID (M-H)-	465.3092	18.748		10140
HEPTADECANOIC ACID (M-H)-	270.2556	23.002		10465
HIPPURIC ACID (M-H)-	179.0582	4.704		464
HYODEOXYCHOLIC ACID (M-H)-	392.2959	22.85		5283820
INDOLE-3-ACETIC ACID (M-H)-	175.0626	8.294		802
INOSINE (M-H)-	268.0809	1.81		6021
KYNURENIC ACID (M-H)-	189.042	4.846		3845
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-	206.0843	3.554		16217285
L-[15N]ANTHRANILIC ACID [ISTD] (M-H)-	138.0446	5.263		227
LEUCINE (M-H)-	131.0933	1.504		6106
LEUKOTRIENE B4 (M-H)-	336.2292	20.847		5280492
LIGNOCERIC ACID (M-H)-	368.365	24.676		11197
LINOLEIC ACID (M-H)-	280.2407	22.72		5280450
MALEIC ACID (M-H)-	116.011	1		444266
MALIC ACID (M-H)+[-H2O]	134.0223	0.88		222656
MALIC ACID (M-H)-	134.0214	0.872		222656
MANDELIC ACID #2 (M-H)-	152.0471	8.631		11914
MANDELIC ACID (M-H)-	152.0464	5.588		11914
METHYLMALONIC ACID (M-H)-	118.0265	1.48		487
MEVALONIC ACID (M-H)-	148.0714	1.557		439230
MYRISTIC ACID (M-H)-	228.2089	22.441		11005
MYRISTOLEIC ACID (M-H)-	226.1933	22.064		5281119
N-ACETYL-D-GLUCOSAMINE (M+CL)-	221.0896	0.707		446101
N-ACETYL-L-LEUCINE (M-H)-	173.1047	7.03		75619
NERVONIC ACID (M-H)-	366.3498	24.119		5281120
OLEOYL-GLYCEROL (M+HCOO)-	356.2924	22.713		5319879
OMEGA-HYDROXYDODECANOIC ACID (M-H)-	216.1727	16.93		79034
PALMITIC ACID (M-H)-	256.2408	22.845		985
PALMITOLEIC ACID (M-H)-	254.2247	22.573		445638
PANTOTHENIC ACID (M+CL)-	219.1105	3.193		6613
PANTOTHENIC ACID (M-H)-	219.1107	3.189		6613
PHENYLALANINE (M-H)-	165.0787	2.462		6140
PIMELIC ACID (M-H)-	160.0732	5.569		385
PYRUVIC ACID (M-H)-	88.0164	0.731		1060
SALICYLATE #2 (M-H)-	138.0316	8.112		338
SEBACIC ACID (M-H)-	202.1202	12.846		5192
STEARIC ACID (M-H)-	284.272	23.164		5281
SUBERIC ACID (M-H)-	174.0887	8.126		10457
SUCCINIC ACID (M-H)-	118.0266	1.301		1110
THYMIDINE (M+CL)-	242.0904	2.706		5789
THYMIDINE (M+HCOO)-	242.0901	2.712		5789
TRANS-ACONITIC ACID (M-H)-	174.0163	1.119		444212
TRANS-VACCENIC ACID (M-H)-	282.2566	22.921		5281127
TRICARBALLYLIC ACID (M-H)-	176.032	1.318		14925
TRICARBALLYLIC ACID (M-H)-[-H2O]	176.032	1.327		14925
TRICOSANOIC ACID (M-H)-	354.3499	24.337		17085
TRYPTOPHAN (M-H)-	204.089	3.553		6305
TYROSINE (M-H)-	181.0721	1.338		6057
URIC ACID (M-H)-	168.0281	1.027		1175
URIDINE (M+CL)-	244.0699	1.346		6029
URIDINE (M-H)-	244.0695	1.371		6029
URSODIOL (M+HCOO)-	392.292	21.635		31401
XANTHOSINE (M-H)-	284.0766	2.259		64959
ZEATIN [ISTD] (M+CL)-	219.112	3.865		449093
ZEATIN [ISTD] (M-H)-	219.112	3.867		449093
METABOLITES_END
#END