#METABOLOMICS WORKBENCH araskind_20170619_184342 DATATRACK_ID:1063 STUDY_ID:ST000759 ANALYSIS_ID:AN001195 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                      	POSITIVE
#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
1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID (M+H)+	52434		54855	71646	50161	74929	64813	69758	66129	62047	70930	45275	51884	36808	82860	61698	67837	77509	77286	86032	4560	88424	68944	80484	47231	60362	69517	58871	39467		91761	61888	87636	69723	18308			42873		44501	50649	52412	75357		69221	58184
11-DEOXYCORTICOSTERONE (M+H)+		17685	3935		19661	35846	14564		15168	18986	13325	5955				15682	13311	16833	7217	12697	24081		16210	25684	18285	18925	60135	48874	41835	184655	45720	213777	51780	120132	175382	132343	41108	46221	15347	17452	10364	54643	11495	32417	34153	29332
11-DEOXYCORTICOSTERONE (M+NA)+		13226	8543	5056	16316	21252	8491	10649	3419	5834					1734	12793	16404	14087	5188	13958	19076	5757	16773	12628	13107	24464	52630	32008	17856	60000	17154	73691	20406	29980	64565	42330	37719	33416	9786	14509	8568	39490		25036	32880	29573
16:0 LYSO PC (M+H)+	3135420	2005393	1719462	2833162	2080878	2987557	3016674	2904618	3592917	4000671	4163727	2391670	4761415	1682974	3398396	2856658	7053475	4406311	5580465	4417650	6278771	4052929	4582096	3888083	3827698	4245157	3903510	4806915	2466266	5250175	3957083	4086967	3855684	2429765	4326250	3863146	4974599	4344040	5337984	5666380	5732845	8096367	5118366	4677148	5008668	5400981
16:0 LYSO PC (M+NA)+	1220519	1158756	1029967	1468114	1189624	1403759	1505921	1453816	1595011	1776859	1714039	1273987	1621978	1018831	1493669	1462464		2118777	2099637	1849790	2215405	1743978	1921288	1814508	1747159	1751616	1760618	2203511	1314184	1872934	1758405	1684866	1621118	1040131	1700062	1510153	1941648	1927530	2016552	1986279	1991596	2362658	2171213	2032456	1819776	2135105
18:0 LYSO-PE (M+H)+	612464	181308	177657	540132	368674	274242	419553	504167	475231	714011	785734	289777	763568	193932	613815	670654	230254	136297	1635139	987031	1596243	759566	888885	651378	93660	882609	718495	1005462	507333	762775	620114	796578	595607	424620	744075	606772	77150	75511	95248	111726	106717	135548	98015	87716		129521
2-DEOXY-D-GLUCOSE (M+NA)+	9912	4928	6356	5800	13938	13776	10911	6994	6854	11057		9795			8745			29362	32683		33784	56467	21704	16804	19062	18981	20888	19973	4480	6333	19295		10777	5432	14949	11978	36151	37026		18935	40345	23056	33552	41936	40530	31421
3-METHOXYTYROSINE (M+H)+	65529	67199	70243		33205	42656	21154	58843	22320	40561	55486	23817	95410	58043	46880	32166	113564	115345	142395	90496	161963	141370	106745	87412	120040	89323	111893	84293	207883	249456	151632	102745	50608	51006		42868	93609	71769	63588	72838	81012	55594	60342	69071	54874	36211
3-METHYLXANTHINE (M+H)+	31985506	30046528	22623700	29860374	27365096	36335544	27938290	31720760	29889138	38189500	35922324	24502796	59202260	17551200	35082640	33914424	48928392	41895652	43315576	46181416	47494188	42934072	46318000	49672912	52019960	55517688	39830432	42396876	55052772	53045304	46899000	44677848	47956572	35788316	49856508	49080040	54614200	48822432	51019492	55918008	51040892	42060516	43585604	51943700	46823200	48671224
4-QUINOLINECARBOXYLIC ACID #2 (M+H)+	203158	86560	64578	159429	63751	198774	150806	175322	252692	266054	482014	251159	870896	106633	306015	192423	206821	197776	130710	161226	265313	190713	168054	199517	81800	192629	82033	193780	21608	510933	509512	392183	320674	367692	419055	313883	270672	248284	214337	343177	173544	212242	167004	238079	106247	336672
5'-METHYLTHIOADENOSINE (M+H)+	84855	147418	68841	87257	72633	127740	90553	121682	70148	156327	185018	50865	291695	46979	86668	94302	179033	269740	272561	346113	324974	300827	357823	470540	312567	240731	343287	366136	170445	145292	113308	108830	170585	119471	205073	152599	210330	92602	202440	75192	111209	160990	115204	197467	107767	107413
5'-METHYLTHIOADENOSINE (M+NA)+		2849	1089			2731	1325	2339		1931	2926		3146			1300	1947		1988	2891			4132	4099		1288	1663	3575	2544		1572				2298		2009					1829		3206		1974
5-HYDROXYINDOLEACETIC ACID (M+H)+		14602	9633	26187	19203	26973	20918	31085	17504	22973	38699	17515	98037		26473	26680	57246	34771	48956	48000	40275	40735	59954	47500	48907	48199	48730	40342	33686	62271	40982	45827	63292	44437	67672	38764	47090	23618	23752	15237	24636	27288	25038			32628
ACETYLCARNITINE (M+H)+	3444912	2098088	2615548	828161	1212642	3272605	1739704	4189331	1019791	579523	4068292	1148628	4668191	2368432	1943965	672510	703365	293025	2148628	1177639	3294280	4015755	2880457	3689990	3803590	3790714	3904893	4013880	1353735	5132754	1701933	4403636	5344822	6603807	4915559	4458833	1012314	712279	1141989	2128894	2569646	1408769	901289	660091	134611	2032179
ADENINE (M+H)+	1981	2587		5781	3009		2933		5606		6792				2619	6168	5577	6719	3386						4094	4803		5134					5686			4205		5837		5759		4560			21102	
ADENOSINE (M+H)+	163603	302371	112308	96480	219551	165898	90220		155181	399079	114014	142698	109831	45086	98308	93979	5104978	1384538	245699	3700212	784990	2162178	1834754	1858655	7226701	2182353	1624567	2370232	98743	700237	376886	64276	869003	143663	1139131	572327			2629737				3981583			
ADENOSINE 5'-MONOPHOSPHATE (M+H)+																	218794	321048		686895	192811	849901	190433	455685	649338	208609	194900	337138		213673	68075		163474	130415	423938								37641			
ALPHA-TOCOPHEROL (M+H)+	368507		10939	320309	159814	424620	61991	7839	43140	31193	340936	74210	371095	39271	383847	373965	357673	364695	357580	293417	377628	285692	417555	249201	256536	276575	237617	378240	254246	525436	560776	495617	549447	501661	690556	502493	297565	297632	306443	332463	337096	296795	401737	291248	332966	326088
ASPARAGINE (M+H)+			48492		52327		64184	57560	50413	69823				44218			85281	52375	62133	34635	60040	51802	84561	91958	90288	45490	72137	154230	128163	145542	79680	114488	117474	117505	152404	137690		128038	158813	80944	118518	114027	132369	116536	137789	124965
AZELAIC ACID (M+H)+[-H2O]	50477	32894	39052	35347	37134	43618	31667	62670	36382	50955	60689	31018	107240	29917	50754	49503	55399	44227	75243	72480	73168	76689	94195	53454	63197	65754	53778	61526	47806	52311	49892	63524	56547	48070	42242	56052	28332	31220	37684	30166	26425	26292	19352	31824	22062	21884
AZELAIC ACID (M+NA)+	150081	106727	110012	98625	109842	116872	102889	173865	115788	162635	170236	102495	418612	81659	150838	144050	163696	135097	312451	205234	306863	220385	285698	166735	194066	197267	148515	179323	137117	153777	154670	181406	176737	195688	116828	177336	96042	100398	183235	112342	255121	117938	79438	106861	88393	88216
BIOTIN (M+H)+		3445	3867			3218		5085			5985		12493		4937	4751	26239	35736	30167	24334	42346	17008	27290	29839	28752	33700	23278	27061		14090	12160	16920	8158	7487	16316	8257	12603	9448		12674	15364	7152		13702		9139
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+	72462	55649	41197	64672	55492	50837	60493	49634	83928	84073	89141	53885	64106	64912	59224	69126	94815	82845	126453	59559	78680	53241	65753	52136	57990	56530	52600	69191	54244	62756	66294	65082	67037	43085	65168	57041	69735	73692	101192	84783	77445	132354	84629	72270	83309	114434
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+	743912	529632	396834	754634	658468	468297	541338	453833	918912	1140182	957083	627873	767049	374621	638474	880064	1373183	1180352	1567411	774998	935677	613805	807008	574223	518587	563880	596446	776392	653458	655191	780945	809963	757135	400969	780789	718024	977601	1104705	1366213	1176735	1019089	1539171	1250854	1115518	1238951	1483760
BUTYRYLCARNITINE (*) (M+H)+	721106	1092379	620081	2418828	893343	1804967	496199	1093663	490607	767659	776048	1053474	2745614	1021423	1147302	979208	385865	333131	1774522	1887675	1095981	2728509	636520	870648	1910993	3967854	1248600	827689	437497	1553796	851987	693563	861151	1806597	362646	709315	2170860	2240284	2196095	1992673	4215024	1913793	1456877	1249002	1001706	1723780
CALCIDIOL (M+H)+[-H2O]				5552						8985		14699						10394	11972	12260	11612	8885	5651	11541	11857	9577		8461						2663	24868		13177	10866	9092	10793	10362	11263		6931	10742	20337
CHOLESTEROL (M+H)+[-H2O]	1091406	889948	670834	1024002	878831	796799	748484	824296	1031097	1213943	1139327	1048746	941479	696536	1328209	1208258	758642	827873	767967	870986	942778	933360	833412	846169	910447	878434	832110	903701	1169562	840211	879638	954900	914453	888952	1091102	1022287	1073041	998365	1052264	1220346	1166553	942381	1055748	1227443	1021325	984019
CHOLIC ACID (2M+NA)+	4227421	1608591	1348533	564320	2791	5246	5509421	8163245	2414127	90416	12311833	559582	13431379	2303	729180		7593189	13194253	21668088	22986532	19395988	10286444	11874365	9765890	5644501	6841934	9348667	19017948	5044567	9316148	717383	4083372	8226	9344	9287752	2078566	12981795	6279536	14254174	15675290	10864601	1928419	5954825	11208775	6718056	6251934
CHOLIC ACID (M+NA)+	1656522	1114828	1024837	714434	89404	122972	1487123	2159994	1279714	384246	2563017	731410	2452996	87625	781392	37381	2061541	2521121	2915585	3018864	2824981	2295452	2421332	2266401	1821570	1771326	2180034	2853541	1776572	2197170	744062	1585107	147436	154644	2207245	1165178	2586482	1911600	2647379	2745625	2416776	1124221	1848438	2461792	1959454	1881302
CITRIC ACID (M+NA)+	58053	18809		32427	42114	93116	87968	26100	37291	82520	68617	5442	322262	13313	31484	34725	674339	452507	655403	720174	725335	582012	511629	750952	501995	828293	616237	552594	316374	488350	315881	432825	524303	284202	455698	338597	158147	72459	43175	47173	124518	81828	111039	41058	95476	94653
CORTICOSTERONE (M+H)+	232224	786206	490649	355287	425942	1119578	663138	907317	509058	956760	663446	383406	233493	61743	157129	531986	840798	613498	484396	371414	918702	162145	892963	1045499	973761	675406	626582	904450	666246	1295184	995802	1025267	1298414	912449	1462757	1507488	1023537	892997	696768	837513	818076	1473670	644485	1044582	1236408	1008179
CORTICOSTERONE (M+NA)+	106954	547757	458236	300896	405492	656928	505167	618915	418996	602050	505915	338532	177675	82902	111120	233125	157060	107519	59047	42756	124840	24918	152575	148668	146304	97801	90882	167038	98198	183440	138841	138596	146744	70400	222168	188016	651282	604786	440255	595904	558741	873933	515728	710465	808971	672590
CORTISOL 21-ACETIC ACID (M+NA)+																	11567	4742	38418	28160	9371	1961	43733	2912	17568	45530	43209	12534	2747	39904	6031	9683	18444	37515	39112	2355										
CYSTEIC ACID (M+H)+	28448	26675	19634	34168	27749	37192	37732	31287	33553	47116	53210	14167	51069	22153	31230	28589	29830	27575	39155	31174	28146	25550	48339	46617	52523	30777	33413	42599	50781	52004	40477	46915	42142	22088	41680	48999	81598	65892	72140	47005	51819	57305	55893	67342	55387	51394
CYTIDINE 5'-DIPHOSPHOCHOLINE (M+H)+			1567				1053	1059					2020	1105				1385		1512	1407	1544	1550	1159	1657	1857	1185		1265	1678	1970	1750	1704	1047	2907	1808	1456		2758	5173	4268	5733	5687	3933	1430	4612
DEHYDROEPIANDROSTERONE (M+H)+		6312	4136	11843	1439	9795		8717		8497		12391	20187		3466	10444				5202	6225		6025	5718			1806	21341		14724	7901	3969	30555	25661		29592	14017	43750	23668	10001	18741	39108	32787	12107	85205	12536
DEOXYCHOLIC ACID (2M+H)+	18042		49202	6766			16661	33188		1757	86841		57028				13002	45485	372809	61813	260731	150510	290271	210157	47813	747734	62159	307386	78640	61144	16464	102854	14375	21409	270302		94433	68671	131586	211077	87473	11650	2954	90358	9067	69414
DEOXYCHOLIC ACID (2M+NA)+	35789		132559	2071			46807	85189	7048	3900	229184		187645		1950	3462	24625	85763	1271450	204329	1312085	338994	704918	499676	65055	1986978	446629	590741	150288	151230	34973	253331	26444	29699	705740	3920	283191	191316	661377	585483	230172	29316	14274	399263	19732	192479
DEOXYCYTIDINE (2M+H)+	1164671	1647230	754729	1966251	1994033	1794559	1479426	1906131	1921700	2504300	1511211	1130926	4068962	720366	1991420	2175767	4055364	3994672	2386447	3081303	2927464	2620388	6629612	3869533	3359316	3171256	3201698	3682345	3181175	4062416	4942753	3139672	4513201	3482131	4325498	4352911	4816373	4391738	3989401	3932283	4179298	2844701	3261319	3329975	3722208	2920501
DEOXYCYTIDINE (M+NA)+	88172	91960	48682	119188	116990	131555	91199	137200	131982	162746	116616	73356	312679		149664	143890	116122	84310	54780	64788	87302	58495	108691	81461	113284	99911	69443	86040	42302	81178	70614	80831	85068	36722	109246	80719	279849	273458	280073	304878	332254	224286	186790	217662	212942	243158
DEOXYURIDINE (M+NA)+	110961	150191	128969	118919	104601	127121	113535	156280	189680	131413	126182	109288	110084	133461	136408	127216	66284	78984	53492	69555	66126	44811	90066	48570	77559	89817	57249	73127	115743	44933	41444	64108	37082	34834	48172	48352	89299	53368	55494	68393	65647	68665	43435	63647	62239	54113
DESMOSTEROL (M+H)+[-H2O]	34914	17065	22328	35840	18227	26072	26087	21852	36523	53409	49140	52476	67558	16745	53693	50796	133576	68577	106442	64651	94009	38331	72600	48684	66705	93499	39553	86565	42002	54800	38596	67397	56808	43121	71581	60431	54333	44775	54546	67579	82891	89026	46936	45613	31150	57888
DOXYLAMINE (M+H)+	5120	7600	6780	7164	8214	6761	7028	7428	6488	7237	4793	8097	7072	6563	6812	7090	4865	6313	6082	7114	5914	6306	5811	6333	9004	6346	5920	5215	7863	5684	5818	5629	6936	4347	6282	7776	4359	6532	3455	7078	5362	7983	7256	6533	8605	6965
DUMP (M+H)+									8539		10791					4890							12744	1792	12497	21160		12850		1301	6968			4591	10677									8879		
ELAIDIC ACID (M+H)+	114092	78663	70582	82662	101730	87352	72207	64439	90401	127608	128301	66841	74808	56384	63436	70413	109285	108425	114182	75450	99814	58580	71314	66173	92718	91429	68494	82370	43130	70500	67279	66872	69900	66077	52271	44284	33657	62264	41232	52794	60881	45981	76541	37559	67640	110969
EPIANDROSTERONE (M+NA)+																				8321	17312		11424	8964		13570		19179												3040				3392	3796	
EPINEPHRINE (M+H)+													97444				57824		43939		58904		35843	29909			21932	18392	47377			124717	152379		40921	34188	104722	58039	50136	128778		69389		163619		
GLUCOSE (2M+NA)+	15940			24512	36911	15695			29449	33726	20214	21503	40376			32194	46725	63081	74967		100735	48159	15216	41463	11936	55599		18905		13043	14399	20682	59577	73989	26102	52103	41073	48784	83447	77426	89529	67169	62548	75426	59939	85131
GLUCOSE (M+NA)+	66845	51609	308666	488213	361386	62377	516834	481010	49700	914065	661682	375187	582128	64075	770504	668501	739629	861962	348190	1103566	768375	1096347	1058667	716740	348091	968699	905102	685103	446469	541131	911647	675067	880537	810659	370009	259639	611414	356369	311672	631190	2255549	348310	773455	935999	651633	1037030
GLUTAMINE (M+NA)+										8124	16314		30185				31614	51661	28759	19610	40760	45675	31934	39945	22544	39650	30189	39886	20827	30978	43895	26623	22808		17902	15350	25400	15959	16113	21965	12437	18586		37267	22466	
GLYCOCHOLIC ACID (2M+NA)+	149742	2607		2570			3959	274045		2400	22125	2129	85432		356369		2734081	2298453	147054	428784	76725		56932	41568	497831	59908	1546769	101384		7046	24803	16419			92834		9332			2042			127742			54937
GLYCOCHOLIC ACID (M+H)+	1527099	265769	213102	272493	47380	250002	236326	1968771	200461	281332	705640	219320	1159985	150438	2373004	71728	5881393	5344216	1536684	2422911	1076319	98097	1005153	915584	2586253	916832	4299124	1271625	38091	345624	677940	599717	123698	122726	1280906	389000	447058	167436	64428	191567	233676	39177	1420743	142538	79995	1003821
GUANINE (M+H)+	220590	235181	191780	267776	186273	317840	198879	502399	213648	294731	285116	218467	443264	129545	338474	247270	277043	315601	287417	323471	375905	291443	383815	384475	389624	314544	355311	382633	408703	520664	342011	336945	393703	345493	397231	497653	472328	404927	496911	424232	418471	370689	312819	489327	378379	355865
GUANOSINE (M+H)+	2571	5849	3988		3635	2420		3744	2219	3554	2907						36312			11738		9163			26896			6838							5485		136156	149513	211346	79037	225497	37148	275946	2344		192185
GUANOSINE 5'-PHOSPHATE (M+H)+							1287										11192	9331		22368	11576	29881	7482	17785	23698	7745	14107	16423	3413	13439	3758		11936	7409	18183	5355			4169		6144					
HEXANOYLCARNITINE (*) M+	84896	65181	52211	51212	63431	56958	63553	56944	59652	64077	113821	38579	156504	39055	50594	49419	150941	123066	397270	194529	319195	336526	212976	198649	344740	724622	205528	319755	67968	128145	149149	215255	162476	115651	147344	138512	126103	271672	184177	292160	232168	145300	238101	178812	174190	425998
HIPPURIC ACID (M+H)+	1922675	1107336	659477	1104078	1093805	1695946	1181570	1873623	872812	2564429	2723039	981930	3578565	533034	1561616	1550737	1258948	1503915	1141960	1145659	1508909	1335027	1024755	874614	396620	1707892	1008881	590120	341594	1782045	1080238	1489838	2167264	1630967	1408691	1143629	3261906	2524302	2369134	2772999	2328081	2831833	1721653	2473388	1562584	2466016
HIPPURIC ACID (M+NA)+	1739766	824594	552460	1006545	970333	1288252	1041698	1752713	773593	2460574	2631890	864968	3598434	425111	1448176	1452220	1270545	1486959	915631	1069236	1530612	1069089	786193	814606	351157	1627105	921032	546015	276012	1672153	1026279	1523689	2245534	1523529	1360242	993439	2860400	2528869	2362683	2797915	2332668	2806888	1697775	2577831	1583789	2599684
INDOLE-3-ACETALDEHYDE (M+H)+	118742	336207	22132	194538	154695	289286	48611	127142		444069	516181	316157		186951	241550	243630	2040057	1302806		3212185	2374809	4535650	952435	1552110	3839471	982801	2488064	2429269	879003	2852578	598001		1798577	971456	2508784	771665	3128534	2989423	2951039	2907788	3492324	1881378	2797089	3055623	2537687	3069189
INDOLE-3-ACETIC ACID (M+H)+	255667	147635	235140	233484	235066	229590	377277	380603	177516	188909	225937	105783	516608	78420	126390	263794	610187	624151	556644	115749	338516	237127	320818	533459	342575	424656	861020	452540	447044	324242	520178	691598	559232	403333	544901	506451	758746	539812	394631	936869	575760	334053	364299	481988	523610	551570
ISO-BUTYRYLCARNITINE (*) (M+H)+	1489801	1150605	957968	2418828	901282	1267836	1725315	1887817	1397197	1493986	2510593	841379	6208752	1021261	1157946	1635062	445829	443397	1774522	1887675	1404349	2728509	817852	1052650	1910993	6039484	1248600	1764295	990531	2361692	2268298	4212128	3666240	1806597	3001398	2532288	4216971	4054341	2856899	4602618	4215024	4263883	1979475	5477850	3399271	2905680
ISOVALERYLCARNITINE (*) (M+H)+	294795	280944	214812	241223	205260	358891	346020	426146	248993	311228	457534	223529	1091723	159732	292079	362969	37651	40328	84808	99300	239640	121544	126921	148821	199505	206387	138951	180071	346123	480772	409512	553743	431970	134567	497777	491153	1271121	957680	936275	1178838	678027	751027	503127	1141849	709173	746172
KYNURENIC ACID (M+H)+	49747	40663	41552	70178	58153	65077	65140	98219	85450	79655	261293	89345	476293	40991	100339	112251	116874	100038	88379	64373	83080	94462	78905	100208	132531	86313	65068	59424		150504	71702	208367	245049	222167	382743	201989	178767	101965	93102	123248	140645	132537	57066	89923	105947	85790
KYNURENINE (M+H)+	293766	278794	269961	451711	260977	325464	407919	449559	457083	388792	825135	391713	2242453	262580	681494	521841	939444	1414042	648864	348736	937935	1091433	481987	473743	1081771	440437	471196	292341	294121	765162	481910	1129402	846247	566235	652349	783873	1998659	1125485	943816	1056669	1460913	1377421	573576	599621	628760	670917
L-ARGININE (M+H)+	19105	12013	22312	21800	24210	25682	63127	27867	25857	25353	41356	29031	36403	71378	43518	18226	25564	21922	19979	19177	29967	27545	23160	23127	26292	22208	35474	30270	19387	51711	32793	16595	22161	46923	26430	30523	46644	32881	43060	34055	27274	43916	45497	56534	49684	60976
L-ARGININE (M+NA)+	71699	39375	54670	84736	71162	78874	98001	71625	75881	75521	98660	46575	79642	56599	91309	82927	53693	32763	33954	44107	50757	38368	52105	40965	45221	32869	51269	63251	52011	72831	57772	38949	42284	29556	52330	54399	81616	82115	82240	83423	92596	84799	94860	98742	83698	94792
L-TRYPTOPHAN-15N2 [ISTD] (M+H)+	12269581	11913821	14095106	12569656	12226068	10105685	11861465	11912138	11277209	10619750	11745422	12830085	8162924	14797223	12362156	11427670	11736508	12006674	10377740	10897851	11296174	10551898	10503231	11455389	11817769	12139176	11464761	12255414	11318919	10874814	8981403	10234429	10381653	11966232	10749214	9793492	9721215	9622670	10045527	9805998	10465558	10435054	9260188	8710908	9138372	9451746
LEUCINE (M+H)+	61726516	59146336	56350048	64158720	62223536	70575776	65682320	65687856	64642712	70855392	66738692	54454072	105955136	40875508	73188088	69695056	91590328	83216720	82410064	92590400	100253040	91411504	90127560	101403712	98896056	99360192	86567904	91031032	107838536	115694224	102348400	107498552	106531704	101755528	107823200	110495944	104374672	101750224	47383468	115499704	107805312	83474528	88431896	94317448	93186128	98711992
LEUKOTRIENE B4 (M+H)+	404724	325238	347509	353846	340638	378537	317867	339699	375990	393588	398986	329782	876016	371546	388159	381370	438926	349716	397879	372274	415223	325070	381873	366655	373546	389203	374185	432736	316849	484549	413808	455646	473589	373400	402278	414463	430726	401838	410717	416105	418711	424326	376345	366157	408767	415532
LUMICHROME (M+H)+	8207	6412	4291	6385	7045	6813	7195	9782	9145	10758	8458		19444		4895	10004	38521	29717	28412	31083	41683	25525	21106	18305	30743	22318	19462	27884	18316	14769	23807	28357	15832	9246	23999	27511	21792	20964	22267	19008	22493	20286	17126	25161	21470	18772
LUMICHROME (M+NA)+	8506	6467	6323	10642	11293	6059	5350	13061	4855	12428	11488	6159	29465		7743	13173	50606	42202	37377	38063	57100	26419	30365	24709	43936	30304	29131	39891	15967	17926	22351	25892	18841	8723	22362	17669	30654	31490	28374	24478	30543	28238	22041	37427	33008	24258
LYSINE (M+H)+	202470	248501	229013	202870	174517	281020	208420	236582	223222	210726	278930	190752	312653	247727	204233	212353	79170	74852	77877	84231	95464	92948	110745	113564	96884	109191	83713	74118	88813	89890	85299	95100	93106	81923	108011	110155	249147	204642	305960	198880	233820	237628	252592	339790	264800	265808
METHYL BETA-D-GALACTOSIDE (M+NA)+	21871	22531	14382	31207	24431	40664	20074	41069	35037	32566	30341	22248	50689		36670	29798	93779	99491	116723	46599	132108	25190			36771		21604	14182	31412	39642	6317					32382	98621	68862	86802	74726	84718	44360	33782	72753	56773	30278
N-ACETYL-D-TRYPTOPHAN (M+H)+	19010	14485	8492	14811	17095	37473	19074	44587	35587	44232	58132	20629	271886	8358	27584	49225	22273	24263	31608	25544	28894	44715	32816	48475	36385	39837	33948	14814	9495	22641	32814	32714	84743	33440	37263	30483	110047	99694	87273	125168	74636	101373	85392	169375	102389	148614
N-ACETYL-D-TRYPTOPHAN (M+NA)+	10258	4680	5631	5981	6999	10404	5793	16162	13949	14027	15526	9306	33116		9005	11778	12105	13496	15082	15015	16135	20818	17748	24344	20574	18480	15090			8844	12922	16169	16921	17201	12519	10153	20230	25080	19404	25636	24047	20267	28184	44445	25873	33658
N-ACETYL-DL-SERINE (M+H)+[-H2O]	574829	709172		539938	425572	710887	521289	512199	790224	484933	561247	279475	385098	288412	685000	503266	518736	309393	333584	220457	271709	332458	241084	272402	252225	651258	317281	267396	231356	222027	217784	209403	268673	172121	227262	175389	297890	653335	280132	536827	649005	358334	536610	394707	655768	405871
N-ACETYL-L-LEUCINE (M+NA)+	17408	16469	22174	20021				40499					164930	19138	23831			50823		43164	46926	56987	58863	97587	133251	46204	68374			60952	57332	142566	77136	67834		45383	74813	56028		63753						
N-ACETYL-L-PHENYLALANINE (M+H)+							9988	21069		10364			59642	11708	13258		17907	27638	27389	20268	24514		27654	37236	60513	26075	46925	18102	24881	16811			23079	4955			43275	21578	19252	34877		25001	17529	54403	27844	25571
N-ACETYL-L-PHENYLALANINE (M+NA)+	10262	10059					9870	19358		13367		5959	54907		14652		21449	30391	32920	21698	41720	23447	29610	36584	52769	33523	57792	25281	19869		16305	29035	24648		19375		32177		22388	35982				46821	24177	21429
N-CYCLOHEXYLFORMAMIDE (M+H)+	153788	160357	164292	43949	130239		45726	129142	94460	18627	57405	107761	248219	82284	33237	33939	133540	27541	103316	79370	88662	35219	48768	95645	108726	40087	79390	29712	152902	129584	156990	38130	64667	127530	34492	24542	91797	180666	37156	76923	15040	32907	90164	166982	86112	65441
N-METHYL-GLUTAMIC ACID (M+NA)+				14925	28340			32805		22570	14244		60306		18643		55240	46626	57513	50189	35187		62436	96756	68094	121889	69757	24195		22034		31171	45939	28003			19046	24271	29206	29981	29529	24389	19422	27734	28706	32092
NICOTINAMIDE (M+H)+	294632	632777	226562	269552	231584	353823	581601	957048	582689	839345	765119	526350	823966	342561	548692	605780	2212761	2545994	1273894	1249196	1823893	1714359	1886744	1894179	1687439	2700577	1949901	2081981	677072	745160	1120837	1401686	957058	1151681	1545459	960599	616115	1214685	1299676	635932	903288	1339335	986097	1185015	1109833	1527890
OLEAMIDE (M+H)+	70541			20556			275761		281204				816886			109664		88286	541776		49897		13723	112385	16810					870334	139157	959934					32457					27890	235817	14174	68219	
OLEIC ACID (M+H)+	39986	42529	44092	52095	46369	43278	40026	34099	36068	51011	76196	39077	34867	55824	47920	57620	45724	26329	11723			33627	35314	31554	52220	39989	44935	46901	24893	32858	26459	30671	9396	27895	59446	54895	26042	42072	49991	16772	16309	13601	25906	49604	31494	27278
OLEIC ACID (M+NA)+	11580	118172	121660	73449	120968	109952	74792	85792	59656	87028	60577	75152	47823	116018	123957	84801	64854	57156	31290	49840	76589	77099	79258	64464	82001	81993	61432	72672	38947	54094	63044	44748	77377	64948	70410	63359	57317	57716	49316	50682	56516	218961	43339	64291	67922	68670
OLEOYL-GLYCEROL (M+H)+	44651	59905	50557	60916	119149	93308	83359	116493	64034	208875	111786	37230	44568	26627	58537	61062	28674	36754	39821	16239	14631	11975	15786	26140	26750	16784	23860	21690		36018	23126	36344	45222	39170	55399	30174		22623		18600	12710		21012	9064	14785	18878
OLEOYL-GLYCEROL (M+NA)+	948865	1518350	1838046	1267023	2808402	2743755	1572494	2674962	1041390	3553746	1881504	787378	698131	693906	990628	1144399	283593	321483	454391	305174	193069	187330	262018	618390	377644	305101	247363	329282	187784	363724	269107	455140	618621	588025	732940	405568	121569	232590	168125	158970	135011	83485	186864	121471	192816	201682
OMEGA-HYDROXYDODECANOIC ACID (M+H)+[-H2O]																	32720	23887	29022	12069	18842	12577	20199	8120	13052	12028	12292	20028																		
OMEGA-HYDROXYDODECANOIC ACID (M+NA)+																	52725	36686	27267	20670	31800	13370	31024	16133	22637	16271	18249	30815																		
ORNITHINE (M+H)+	38664	77496	26674	36254	17921	76171	21939	26927	18480	30474	25986	33538	38511	21250	30838	28175	10056	10273	8989	10072	12888	8985	13289	12690	9656	14062	10396	15216	15223	14438	9737	9104	14959	7670	9815	15213	40763	41663	50521	41545	47653	25534	27934	47376	34305	28379
PANTOTHENIC ACID (M+H)+	251453	178128	157534	233548	221151	371835	212825	585463	283742	474993	877831	193986	628900	121457	320525	356277	1792164	1954820	2440600	1780945	3433193	1787539	2062197	4258000	4890209	2146380	3125052	2205752	462359	726911	1026077	850820	1120703	966759	1836751	1170225	3451418	2446525	1345639	2685558	2151556	2276209	2051232	2553967	1997631	2154432
PANTOTHENIC ACID (M+NA)+	104706	77029	62430	103330	100510	163852	91399	140093	136186	266026	217166	83794	451698	46934	160257	145779	215536	346840	416190	602720	230229	673117	140116	136576	579605	364784	144826	176666	228998	528896	216517	174839	155666	517222	228541	237373	119150	212812	436588	246413	440387	93809	223201	215123	295915	153962
PROGESTERONE (M+NA)+	54850	71136		122843	39229	162416		164912	114508	120306		169914	351115		146896	106148						14511	20340				126099	111103	57507	347165	1376077	152527	597339	410618	50619	702969	8737	51464	9255			90795		46655	54113	
PROLINE (M+H)+	15432	32726	10544	16189	7338	33612	8497	11286	6240	11452	6290	12747		112817	13040	11570	3882	5025	294736	227779	5215	58529	5344	4579			5537	168052	5047	5694	3855	262937		2748		6317	17812	16852	19716	17848	22114	11072	12215	20181	11584	12713
PROPIONYLCARNITINE (*) (M+H)+	579331	687726	738275	339592	422553	692131	493887	699435	329179	282590	1121135	794605	1635215	617084	842993	534526	562248	580719	891034	807928	2320629	3289604	2039278	1171429	1555240	1448469	1273312	1584473	633064	1377161	881203	1632609	1148636	725432	881590	1009698	2474101	1300011	1692705	3342038	1979951	1605114	842836	1469647	412260	1510727
PYRIDOXAL (M+H)+[-H2O]	7106360	4293432	6821367	8773726	6211068	3817903	3236607	9371492	7358750	9317592	2451752	6748716	11749096	4655237	10624178	8101251	7770624	8765552	8039227	8940063	9672650	7986252	10133143	10318001	10232958	8317054	9733790	10202861	11149898	13958508	9339782	8845696	10271415	8291995	10054497	12781810	2374662	11560906	13217029	12740255	11551429	9784185	9362924	13527270	10704738	9597916
QUINOLIN-2-OL (M+H)+												134405	921998					840768	684612	790382											604232	602812					775108	949286	797935	819216	682123	591721	483760	574051		529978
QUINOLIN-2-OL (M+NA)+				73319		55157			69802	94602	78181		167141		68624	77486		196071	142079	178223	116937		107680	77790		96930	89960	105456		96864	133642	130582	71952		76181	74501	155512	210454	169939	161150	146933	134564	119002	135047	113885	123339
RETINOIC ACID (M+H)+		20076			7918		17716				20141								7643	7547												31634			358451	117037										
S-ADENOSYL-L-HOMOCYSTEINE (M+H)+						1746		6200	1223	9783	5264	1374			2097		10423	26194	12415	18238	24583	33679	16397	36852	20830	62648	18697	46392	21552	15888	8678	5982	87373	27188	22982	21019	31784	11130	18517	23002	11152	8932	10858	20836	21241	13017
SEBACIC ACID (M+NA)+	18790	13131			11179		13743		12494		16134		34269	13490	17917	16074	341861	224365	315762	535907	129705	193919	353332	184333	219507	263385	334520	232803	20259	26137	24570	32036	35392	23641	18570	25233		18668	17396	13658		10269		13114		16051
SPERMIDINE (M+H)+	433646	1235864	741146	391085	339204	797952	572558	492839	345915	665792	1005081	395427	186532	353687	731978	228860	39542	34282	16345	35802	26200	23219	30993	20667	39658	48666	37816	239193	14965	15962	7118	4212	15422	14325	21954	7126	394912	159203	244871	269781	221898	360652	276011	286719	270300	188315
SUBERIC ACID (M+NA)+	44119	16696	29835	17956	19366	25279	21705	50859	28047	26916	36690	13546	55688	17858	29488	29418	103402	63446	144595	117410	59435	83494	104012	92530	81910	158674	89372	72323	32483	40416	42153	43642	46030	38855	38829	38004		64291	83798	65606	58434	23394	37013	31946	22379	37006
TETRADECENOYLCARNITINE (*) M+	24945	25059	17572	20455	22096	24750	26546	24014	27006	33930	30239	22133	37518	14489	11797	17310	29729	48246	125095	102808	35001	96179	53340	62430	57031	22690	46674	72905	14404	27821	24805	41135	30978	16680	24169	28869	15628	33333	22426			15769	32457	22853	22488	72825
THEOBROMINE (M+NA)+		3908		30401	9211		28912	19212	8520	67110		7822		6151	19774	57828	85142	63750			72677	46896	64621	38683	71277	89858	21456	82326		81961	80116	101906	136075	120656	109547		79757	67691	81123	110601	120998	88777	87217	79498	101990	91646
THYMIDINE (M+NA)+	112245	128773	87397	113951	133788	153876	94113	146742	126650	183121	215057	92827	178860	51337	169460	139758	222054	267964	210636	207713	200911	183019	272508	170328	319741	177152	194690	240754	84357	106335	150728	205113	128332	55482	149338	148465	187719	112865	120608	147193	147182	139261	117025	109704	105989	164618
THYROXINE (M+H)+	22579	21009	21774	21592	23339	29796	15076	21380	18361	29327	21609	17934	54860	7138	20767	20803	93556	92859	90240			78928	95617	94419	128865	102996		92388			56947		63423		64239		108282	117633	134863	111568	114739	79198	82810	81220	92049	94174
TRYPTOPHAN (M+H)+	41601480	39932368	28666928	41311308	39491868	51055092	40974432	44672352	47568240	54863376	46976820	37328228	83460400	21469044	47193268	50501184	49045808	39545512	50069152	48925836	55254088	52991720	51868564	45883872	44999136	44879144	40893848	43557344	45685736	60625260	69699360	59380744	61603312	46918384	66415848	64505284	64633080	61716916	65900272	69595176	65770000	55629636	56729680	68009192	66363108	62982704
TRYPTOPHAN (M+NA)+	520540	521861	366232	553527	514718	649834	513441	563388	632404	736815	608554	479728	1157681		591749	679527	633326	500383	609961	575779	650013	594257	656360	511316	564018	559847	478006	559553	634474	765957	851995	796109	781053	561568	843794	817919	842681	810658	891916	942954	881424	758077	755964	895201	882128	851713
TYROSINE (M+H)+	11489348	9779704	7365842	8591316	6229008	11432661	5830051	14030818	8295181	12255239	11067194	7445463	17192876	4784646	17085404	12394311	20741760	16921702	16790244	14053511	15321719	14164258	11391580	11134114	13670354	14226939	11336443	13373104	17328964	12339597	9321384	8808345	9671829	8936687	16809720	20190068	16839068	18286658	17390472	18677768	17047582	12071104	13188390	18947236	16384839	15714788
URIC ACID (M+H)+	171622	416999	197253	167356	198069	230230	207483	520091	209885	343744	426059	150756	138390	139600	199167	181834	528774	773533	477322	738487	639224	548493	506346	1443475	1252686	3255378	792952	877331	381890	345801	291760	328564	503153	609611	738706	250966	577980	496745	458735	545960	708223	552086	587692	569362	580721	455934
URIDINE-5-MONOPHOSPHATE #2 (2M+NA)+																		12273		11763	9844		9940				8365	11364	10190	8584	16533	8287	8682	30342	9092	11144										
URSODIOL (M+NA)+	286883	68978	149643	213380	33612	96129	68040	250227	135623	112277	424038	111322	392584	42744	93288	123554	444301	535267	1426736	594899	1183822	350546	895643	604571	534181	506931	607629	1287780	464099	360421	89840	240715	271539	318768	359366	139283	660995	447072	871600	1306257	650169	156208	157471	737580	364707	300087
VALINE (M+H)+	6031027	6508115	7113937	7119484	6978095	6790316	7264542	8405121	7469126	7531873	5982884	7076345	9771788	4847659	9348578	7533555	9103738	9607455	7713321	11196512	10581948	8496197	9734876	10338452	9768050	8685803	9154123	11270593	10533370	12228137	10588216	10527613	10586880	10988454	10641939	10924589	11213989	9485449	11605176	10642164	11314900	7581166	8826394	9715001	8968591	10303874
XANTHOSINE (M+H)+						1624		1549		1683	4645						2841	5604	6163	8989	27261	5210	3949	20371	17145	167749	22257	13595	3108	2441			3486	8360	1576		4612	2221	4005	3251	7280	1300		20808	29239	
ZEATIN [ISTD] (M+H)+	1164019	1131946	1152564	1074340	1123466	1082821	1107188	1309801	1120943	1117092	1162239	1125895	1080983	1123320	1182565	1110113	1110118	1064799	1079256	1096603	1125160	1071391	1119503	1119615	1065356	1167866	1088401	1122058	1092635	1135978	1112403	985677	1159375	1180128	1168332	1128702	1096790	1049468	1076516	1125238	1111166	1082218	1093061	1037469	1046309	1091569
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
1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID (M+H)+	101.0459	1.009		535
11-DEOXYCORTICOSTERONE (M+H)+	330.2196	17.126		6166
11-DEOXYCORTICOSTERONE (M+NA)+	330.224	17.139		6166
16:0 LYSO PC (M+H)+	495.3337	22.234		460602
16:0 LYSO PC (M+NA)+	495.3333	22.239		460602
18:0 LYSO-PE (M+H)+	481.3234	22.603		9547068
2-DEOXY-D-GLUCOSE (M+NA)+	164.0681	0.823		439268
3-METHOXYTYROSINE (M+H)+	211.0842	1.999		9307
3-METHYLXANTHINE (M+H)+	166.0521	2.465		70639
4-QUINOLINECARBOXYLIC ACID #2 (M+H)+	173.0478	4.898		10243
5'-METHYLTHIOADENOSINE (M+H)+	297.0899	4.442		439176
5'-METHYLTHIOADENOSINE (M+NA)+	297.0913	4.442		439176
5-HYDROXYINDOLEACETIC ACID (M+H)+	191.058	4.227		1826
ACETYLCARNITINE (M+H)+	203.1139	0.971		18230
ADENINE (M+H)+	135.052	0.896		190
ADENOSINE (M+H)+	267.0964	1.778		60961
ADENOSINE 5'-MONOPHOSPHATE (M+H)+	347.0607	0.961		6083
ALPHA-TOCOPHEROL (M+H)+	430.381	24.448		14985
ASPARAGINE (M+H)+	132.0524	0.699		6267
AZELAIC ACID (M+H)+[-H2O]	188.1044	10.625		2266
AZELAIC ACID (M+NA)+	188.1059	10.624		2266
BIOTIN (M+H)+	244.0901	6.178		11966127
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+	390.2775	23.1		8343
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+	390.2779	23.103		8343
BUTYRYLCARNITINE (*) (M+H)+	231.1473	2.915		213144
CALCIDIOL (M+H)+[-H2O]	400.3293	22.571		5283731
CHOLESTEROL (M+H)+[-H2O]	386.3554	24.523		5997
CHOLIC ACID (2M+NA)+	408.2896	20.232		221493
CHOLIC ACID (M+NA)+	408.2888	20.235		221493
CITRIC ACID (M+NA)+	192.0255	1.028		311
CORTICOSTERONE (M+H)+	346.215	15.319		5753
CORTICOSTERONE (M+NA)+	346.2151	15.317		5753
CORTISOL 21-ACETIC ACID (M+NA)+	404.2214	15.681		5744
CYSTEIC ACID (M+H)+	187.0161	0.692		72886
CYTIDINE 5'-DIPHOSPHOCHOLINE (M+H)+	488.0988	0.601		13804
DEHYDROEPIANDROSTERONE (M+H)+	288.2073	17.228		5881
DEOXYCHOLIC ACID (2M+H)+	392.2927	21.597		222528
DEOXYCHOLIC ACID (2M+NA)+	392.2907	21.575		222528
DEOXYCYTIDINE (2M+H)+	227.09	0.982		13711
DEOXYCYTIDINE (M+NA)+	227.089	0.982		13711
DEOXYURIDINE (M+NA)+	228.0763	1.652		13712
DESMOSTEROL (M+H)+[-H2O]	384.3396	24.13		439577
DOXYLAMINE (M+H)+	270.1731	5.851		3162
DUMP (M+H)+	308.0415	0.939		65063
ELAIDIC ACID (M+H)+	282.256	22.923		637517
EPIANDROSTERONE (M+NA)+	290.2264	18.297		441302
EPINEPHRINE (M+H)+	183.0863	0.654		5816
GLUCOSE (2M+NA)+	180.0626	0.742		5793
GLUCOSE (M+NA)+	180.0626	0.712		5793
GLUTAMINE (M+NA)+	146.0683	0.656		5961
GLYCOCHOLIC ACID (2M+NA)+	465.3086	18.759		10140
GLYCOCHOLIC ACID (M+H)+	465.3096	18.758		10140
GUANINE (M+H)+	151.047	0.999		764
GUANOSINE (M+H)+	283.0921	1.82		6802
GUANOSINE 5'-PHOSPHATE (M+H)+	363.0559	0.992		6804
HEXANOYLCARNITINE (*) M+	260.1869	7.042		3246939
HIPPURIC ACID (M+H)+	179.0587	4.713		464
HIPPURIC ACID (M+NA)+	179.0587	4.712		464
INDOLE-3-ACETALDEHYDE (M+H)+	159.0688	1.82		800
INDOLE-3-ACETIC ACID (M+H)+	175.064	8.306		802
ISO-BUTYRYLCARNITINE (*) (M+H)+	231.1467	2.82		168379
ISOVALERYLCARNITINE (*) (M+H)+	245.1628	4.576		169235
KYNURENIC ACID (M+H)+	189.043	4.872		3845
KYNURENINE (M+H)+	208.0844	2.187		161166
L-ARGININE (M+H)+	174.1106	0.648		6322
L-ARGININE (M+NA)+	174.1116	0.638		6322
L-TRYPTOPHAN-15N2 [ISTD] (M+H)+	206.0848	3.57		16217285
LEUCINE (M+H)+	131.0938	1.511		6106
LEUKOTRIENE B4 (M+H)+	336.228	20.587		5280492
LUMICHROME (M+H)+	242.0811	10.857		5326566
LUMICHROME (M+NA)+	242.0823	10.857		5326566
LYSINE (M+H)+	146.1057	0.566		5962
METHYL BETA-D-GALACTOSIDE (M+NA)+	194.0768	0.886		94214
N-ACETYL-D-TRYPTOPHAN (M+H)+	246.0996	7.871		439917
N-ACETYL-D-TRYPTOPHAN (M+NA)+	246.101	7.876		439917
N-ACETYL-DL-SERINE (M+H)+[-H2O]	147.0516	0.885		65249
N-ACETYL-L-LEUCINE (M+NA)+	173.107	7.041		75619
N-ACETYL-L-PHENYLALANINE (M+H)+	207.0915	7.592		74839
N-ACETYL-L-PHENYLALANINE (M+NA)+	207.0917	7.592		74839
N-CYCLOHEXYLFORMAMIDE (M+H)+	127.0981	7.809		13017
N-METHYL-GLUTAMIC ACID (M+NA)+	161.067	1.875		439377
NICOTINAMIDE (M+H)+	122.0471	1.128		936
OLEAMIDE (M+H)+	281.271	22.621		5283387
OLEIC ACID (M+H)+	282.2568	22.566		445639
OLEIC ACID (M+NA)+	282.2563	22.568		445639
OLEOYL-GLYCEROL (M+H)+	356.2909	22.705		5319879
OLEOYL-GLYCEROL (M+NA)+	356.2916	22.704		5319879
OMEGA-HYDROXYDODECANOIC ACID (M+H)+[-H2O]	216.172	16.937		79034
OMEGA-HYDROXYDODECANOIC ACID (M+NA)+	216.1722	16.941		79034
ORNITHINE (M+H)+	132.0899	0.568		6262
PANTOTHENIC ACID (M+H)+	219.1109	3.19		6613
PANTOTHENIC ACID (M+NA)+	219.111	3.196		6613
PROGESTERONE (M+NA)+	314.2299	19.571		5994
PROLINE (M+H)+	115.0641	0.603		145742
PROPIONYLCARNITINE (*) (M+H)+	217.1311	1.662		107738
PYRIDOXAL (M+H)+[-H2O]	167.0593	1.005		1050
QUINOLIN-2-OL (M+H)+	145.053	7.696		6038
QUINOLIN-2-OL (M+NA)+	145.053	7.702		6038
RETINOIC ACID (M+H)+	300.2079	20.332		444795
S-ADENOSYL-L-HOMOCYSTEINE (M+H)+	384.1232	1.523		439155
SEBACIC ACID (M+NA)+	202.1212	12.855		5192
SPERMIDINE (M+H)+	145.1578	0.537		1102
SUBERIC ACID (M+NA)+	174.0905	8.135		10457
TETRADECENOYLCARNITINE (*) M+	370.2945	18.846		22833575
THEOBROMINE (M+NA)+	180.0635	3.414		5429
THYMIDINE (M+NA)+	242.0889	2.716		5789
THYROXINE (M+H)+	776.6862	16.157		5819
TRYPTOPHAN (M+H)+	204.0902	3.569		6305
TRYPTOPHAN (M+NA)+	204.089	3.569		6305
TYROSINE (M+H)+	181.0721	1.329		6057
URIC ACID (M+H)+	168.0261	1.046		1175
URIDINE-5-MONOPHOSPHATE #2 (2M+NA)+	324.0342	0.831		6030
URSODIOL (M+NA)+	392.2938	21.655		31401
VALINE (M+H)+	117.0775	0.909		6287
XANTHOSINE (M+H)+	284.0769	2.269		64959
ZEATIN [ISTD] (M+H)+	219.1125	3.865		449093
METABOLITES_END
#END