#METABOLOMICS WORKBENCH araskind_20170619_134528 DATATRACK_ID:1028 STUDY_ID:ST000725 ANALYSIS_ID:AN001136 PROJECT_ID:PR000522
VERSION             	1
CREATED_ON             	July 2, 2017, 10:04 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolome, body composition, and muscle performance in children
PR:PROJECT_TYPE                  	MS analysis
PR:PROJECT_SUMMARY               	Examining potential relationships between metabolome, body composition, and
PR:PROJECT_SUMMARY               	muscle performance in children
PR:INSTITUTE                     	University of Kansas
PR:DEPARTMENT                    	Health, Sport, and Exercise Sciences
PR:LABORATORY                    	Herda Lab
PR:LAST_NAME                     	Herda
PR:FIRST_NAME                    	Trent
PR:ADDRESS                       	Lawrence, KS
PR:EMAIL                         	t.herda@ku.edu
PR:PHONE                         	785-864-2224
#STUDY
ST:STUDY_TITLE                   	Metabolome, body composition, and muscle performance in children
ST:STUDY_TYPE                    	MS analysis
ST:STUDY_SUMMARY                 	The purpose of this study is to determine potential relationships between plasma
ST:STUDY_SUMMARY                 	metabolome patterns and body composition in addition to muscle quality and
ST:STUDY_SUMMARY                 	muscular performance in children. Children ages 8 to 10 will complete body
ST:STUDY_SUMMARY                 	composition testing including BMI and skin fold measurements. An ultrasound
ST:STUDY_SUMMARY                 	machine will be used to determine cross-sectional area and echo intensity in the
ST:STUDY_SUMMARY                 	vastus lateralis and rectus femoris muscles as a measure of muscle quality.
ST:STUDY_SUMMARY                 	Isokinetic leg extension strength, power, and fatigability will be determined
ST:STUDY_SUMMARY                 	from a series of maximal knee extensions using an isokinetic dynamometer. An
ST:STUDY_SUMMARY                 	untargeted metabolomics test will be used on a single plasma sample from each
ST:STUDY_SUMMARY                 	subject in order to examine plasma metabolome
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                	11
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	SU0017646	S00027740	gender:Male	BMI=22.67
SUBJECT_SAMPLE_FACTORS           	SU0017647	S00027741	gender:Male	BMI=15.94
SUBJECT_SAMPLE_FACTORS           	SU0017648	S00027742	gender:Male	BMI=16.53
SUBJECT_SAMPLE_FACTORS           	SU0017649	S00027743	gender:Male	BMI=16.09
SUBJECT_SAMPLE_FACTORS           	SU0017650	S00027744	gender:Female	BMI=16.61
SUBJECT_SAMPLE_FACTORS           	SU0017651	S00027745	gender:Female	BMI=25.56
SUBJECT_SAMPLE_FACTORS           	SU0017652	S00027746	gender:Female	BMI=17.82
SUBJECT_SAMPLE_FACTORS           	SU0017653	S00027747	gender:Male	BMI=15.51
SUBJECT_SAMPLE_FACTORS           	SU0017654	S00027748	gender:Male	BMI=16.09
SUBJECT_SAMPLE_FACTORS           	SU0017655	S00027749	gender:Female	BMI=18.14
SUBJECT_SAMPLE_FACTORS           	SU0017656	S00027750	gender:Male	BMI=15.35
#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
MS_METABOLITE_DATA_START
Samples	S00027740	S00027741	S00027742	S00027743	S00027744	S00027745	S00027746	S00027747	S00027748	S00027749	S00027750
Factors	gender:Male	gender:Male	gender:Male	gender:Male	gender:Female	gender:Female	gender:Female	gender:Male	gender:Male	gender:Female	gender:Male
1-METHYLURIC ACID (M-H)-		2215	4006	26130	2736	8371			14380		
1-METHYLXANTHINE (M-H)-	73739			14089	31842						
16:0 LYSO PC (M+CL)-	471977	559941	515745	502723	521418	449019	518991	539940	522382	471420	523438
16:0-18:0 PC (M+CL)-	22898	25186	23885	24666	19085	23976	21582	26656	16269	18050	21359
18:0 LYSO-PE (M-H)-	143353	222853	170625	307896	286691	122523	202750	264932	224637	85332	192372
2-DEOXY-D-GLUCOSE (M+CL)-	238975	697817	94739	499943		6819		158778	75161	162072	530451
2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)-	531972	620903	808302	914335	750034	1127861	513123	506202	659269	740673	532433
2-HYDROXYBUTYRIC ACID (M-H)-	155596	94195	169040	83581	139035	110802	159861	93856	109061	117148	119192
24:0 SM (D18:1/24:0) (M+CL)-	114698	146246	54700	105645	74246	47549	101956	116953	66261	52122	69360
3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)-	214052	142220	155479	170218	107780	210954	145923	195127	212245	114204	144655
3-METHOXYTYROSINE (M-H)-									7223		
3-METHYL-2-OXOPENTANOIC ACID (M-H)-	4499554	4536605	4078644	3372991	6626450	4495487	5335856	4707515	4226993	4657691	5150616
3-METHYLXANTHINE (M-H)-	92309			63181	31785	69588	20608	28116	181226	34316	30405
4-METHYL-2-OXOPENTANOIC ACID (M-H)-	7296964	7552645	7724415	4858693	10900000	7128406	8381418	8126013	7961801	7887759	8980392
4-NITROPHENOL (M-H)-	5420					6328					
4-PYRIDOXIC ACID (M-H)-	137445	62343	66342	70722	86256	40813	19330	41865	43919	28994	35714
5'-METHYLTHIOADENOSINE (M+CL)-	5969	7134	8115	4134		6125	6034	6572	6303	4986	5449
5-AMINOPENTANOIC ACID (M-H)-		2117	22795	10211		5791		1714	23221		20474
5-HYDROXYTRYPTOPHAN (M-H)-	11274	16180	17023	12719	11979	11255	11360	13545	12564	10755	11592
5-OXOPROLINE (M-H)-	221550	190612	222655		250648	277018	213268	245982		303450	318077
ADIPIC ACID (M-H)-	52990	32241	19344	24136	24294	18998	24815	29173	32198	23893	37130
ALPHA-KETO-GLUTARIC ACID (M-H)-	94840		82547		71963	37062	80747	66359	71400		69684
ARACHIDIC ACID (M-H)-	68485	65292	51577	62080	60375	25209	41145	83857	45850	45284	84147
ARACHIDONATE #2 (M-H)-	9970										
ARACHIDONIC ACID (M-H)-	1755225	1390923	893801	486180	988391	450993	1667833	852092	483178	693194	994855
AZELAIC ACID (M-H)-	137240	83898	74519	95149	83200	48324	79237	91627	95257	120618	119567
BEHENIC ACID (M-H)-	18262	20361	21762	55913	19133	9019	10995	21975	11809	14381	23081
BETA-CAROTENE (M-H)-				1497		4061	4719	3070		3968	3341
BILIVERDIN (M-H)-	17060	10364	15972	13698	15093	10029	16725	20219	22831	20773	15755
CHOLIC ACID (M+CL)-	108707	15505		10269	9433	7971	16346	18437	15316	4847	5495
CHOLIC ACID (M-H)-	552745	75170	8563	53594	46028	38564	74489	98692	85989	31704	31841
CIS-11-EICOSENOIC ACID (M-H)-	217299	176624	122577	118750	209322	37046	158082	163957	55504	130322	205227
CITRIC ACID (M-H)-	3550571	2465675	3064490	2191638	2933460	3094701	3211529	2962862	3062018	3280044	3296183
CITRULLINE (M-H)-											5020
CORTICOSTERONE (M+CL)-	7501	5842	1996	5875	13075	2780	7307	18220	3402		6580
CORTISOL (M+CL)-	440421	383526	191351	537020	656096	380397	394121	600210	311931	289450	460976
CORTISONE (M+CL)-	283254	180657	139444	353422	344670	228523	252388	270469	204260	222780	310129
CREATINE (M-H)-						7521					
DECANOIC ACID (M-H)-	7712	6255	9522		10238		8800	30412	6189	8037	9416
DEHYDROASCORBIC ACID (M-H)-	1026150	521794	794470	642215	782011	782343	703991	757633	713805	878309	867203
DEHYDROEPIANDROSTERONE SULFATE (M-H)-	3976160	2094258	2454952	874990	3623886	8861444	2330592	3277180	2038626	5660277	7600441
DEOXYADENOSINE (M+CL)-	92875	58304	88099	55213	91284	74280	91450	72453	81510	75945	71039
DEOXYCHOLIC ACID (2M-H)-	14805	3216		3987	46416	3583	2426	9354		9671	19926
DEOXYCHOLIC ACID (M+CL)-	72912	36499	20254	35041	70546	36464	30875	32504	3918	56633	85090
DEOXYCHOLIC ACID (M-H)-	292725	214443	99015	226881	91874	218772	184024	26161		377390	557800
DEOXYURIDINE (M+CL)-	27544	39610		34136				35644	36736		29196
DEOXYURIDINE (M-H)-			2020		1494						
DOCOSAHEXAENOIC ACID (M-H)-	849525	1040426	717498	315664	884784	258178	1285124	534272	292356	543434	625669
DUMP (M-H)-	5099	7441	16424	22243	38193	10001	8686	11187	12199	27986	32282
EPIBRASSINOLIDE [ISTD] (M+CL)-	876580	892125	895246	896237	808518	808537	869566	842910	888170	887502	874604
ERUCIC ACID (M-H)-	46194	42539	21386	27382	28707	7298	21130	34607	18268	16989	38781
GERANYLGERANYL DIPHOSPHATE (M-H)-	5945		3227		3704	1519	3073			2815	4252
GLUCOSE (M+CL)-	45429	1495795	19515	43732	36232	1479520	30691	58079	88989	866018	1118044
GLUTAMINE (M-H)-	19461	15741	15742	20655	19890	9010	14424	22023	11132	16110	19234
GLUTARIC ACID (M-H)-	48830	28129	5887		38942			18813	6451		25673
GLUTATHIONE (OXIDIZED) (M-H)-	1775	2926	2343	3812	5782	2944	2454	4811	4348	2999	4231
GLYCOCHOLIC ACID (2M-H)-		3403		6121				5715			
GLYCOCHOLIC ACID (M-H)-	290080	381289	7614	553981	90197	100695	168449	531285	74891	226304	53284
HEPTADECANOIC ACID (M-H)-	99028	163705	151536	128413	153110	50235	116970	133187	40536	85424	98349
HEXACOSANOIC ACID (M-H)-	10033	11367	10714	49148	11338	6326	6580	13552	8107	5077	8661
HIPPURIC ACID (M-H)-	924041	395314	381368	200604	316902	188317	138693	111989	286201	413055	242291
HOMOVANILLIC ACID (2M-H)-	6549	6543	6448	7761	6742	6348	6561	7038	6948	6334	6902
HYODEOXYCHOLIC ACID (M-H)-	169308	312771	194464	106005	119011	92548	189854	158976	333618	61019	160124
HYPOXANTHINE (M-H)-	24414	10375	15458	113742	39108	11685	10157	14949	11047	27212	14492
INOSINE (M-H)-	2915	5113	5150	3469	8457					3859	
INOSINE 5'-DIPHOSPHATE (M-H)-		15570				13797			1676	7451	3403
INOSINE 5'-PHOSPHATE (M-H)-	19478	26093	23109	9446	18424	18745	13435	10302	16360	12754	22995
ISOCITRIC ACID (M-H)-	487622	240304	2214664	1456705	667260	692576	2266836	3087447	4379283	726065	3498704
ISOLEUCINE (M-H)-	339026		491037	667403	599978	693319	526061	553690	595526	447022	416967
KYNURENIC ACID (M-H)-	12626	13622	10189			9832					
KYNURENINE (M-H)-	35496	46638	48697	48384	26251	38939	27004	31641	37793	17892	26782
L-HISTIDINE (M-H)-	22199	25131	22960	20838	28288	20983	22339	29871	17058	33746	24154
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-	629459	603875	598594	627925	617915	605166	603682	624760	636052	646140	634410
L-[15N]ANTHRANILIC ACID [ISTD] (M-H)-	97743	126346	134060	148213	156422	121540	138284	176412	141695	118397	146994
LAURIC ACID (M-H)-	143498	130152	128370	78775	109841	46327	163736	124718	54943	87390	119838
LIGNOCERIC ACID (M-H)-	19305	22614	23012	77398	20812	11732	17563	27887	16445	16107	22895
LINOLEIC ACID (M-H)-	9416028	3906267	3710937	2324032	4040390	1806530	6634560	4554179	2096672	4502924	6538323
LYSINE (M-H)-	3502		3767			5527	4500	4842	3332	3937	
MALEIC ACID (M-H)-	19201	13960		12356	22162	16783	17972		19673	21545	25097
MALIC ACID (M-H)-	61296	38891	71000	40759	71899	27872	52430	53594	61760	50016	60800
MANDELIC ACID (M-H)-		12382	6928	12467							
METHIONINE (M-H)-		37360				30912	37625	54322		26277	
MYRISTIC ACID (M-H)-	615089	553553	550511	446914	507897	309547	587621	565033	307924	438875	481975
MYRISTOLEIC ACID (M-H)-	245854	92673	84596	45340	109837	32696	158157	89085	32988	120811	107305
N-ACETYL-D-GLUCOSAMINE (M+CL)-		17643		5460		14275				6289	8964
N-ACETYL-D-TRYPTOPHAN (M-H)-	6418			5799	4423						2089
N-ACETYL-DL-METHIONINE (M-H)-	13981	12949	15625	12804	8541	9991	9218	9595	12766	8784	9815
N-ACETYL-L-ALANINE (M-H)-	69054	90654	95031	106959	52800	89479	77931	71562	81942	75728	70666
N-ACETYL-L-PHENYLALANINE (M-H)-	6425			3090					2275		
N-ACETYLGLYCINE (M-H)-	17676	10768	41898	18825	16730	10412	24335	14461	16097	10503	14908
N-ACETYLNEURAMINIC ACID (M-H)-		5339	1137	2444		7931		1288		1154	2138
N-AMIDINO-ASPARTIC ACID (M+CL)+[-H2O]	187465	242193		59161	156220	124646	221287	44310		143167	
N-ETHYLMALEIMIDE (M-H)-	40452	9412	19946	9773			20573	29623	43797	16852	8952
N-NITROSODIETHANOLAMINE (M+CL)-					3708						6115
N-OLEOYLGLYCINE (M-H)-									3129		5691
NAD (M-H)-	1526	2006	1818		1575		1009			2013	3286
NERVONIC ACID (M-H)-	49083	43596	47977	53269	63751	18691	46089	57557	65906	37697	73997
O-SUCCINYL-L-HOMOSERINE (M-H)-	2810		3152	3696	6010	3740		1937	3281	6340	6736
OLEIC ACID (M-H)-	14300000	7381580	4746543	2826312	7467782	1565500	9753309	5923312	2428966	5558280	9223395
ORNITHINE (M-H)-						2344					
OXALIC ACID (M-H)-	17391	7561			15638		9493			9826	16992
OXALOACETIC ACID (M-H)-[-H2O]	407547	385215	399033	460876	390667	407711	330543	363067	363765	396816	388422
PALMITIC ACID (M-H)-	4273718	2496932	1813236	1296964	2691040	694426	3596974	2876346	732757	1588465	2709415
PALMITOLEIC ACID (M-H)-	2327913	1138890	1148123	577811	1138854	434561	1609070	848023	518580	1400423	1382279
PANTOTHENIC ACID (M-H)-	81253	43319	36026	34643	51814	32038	31182	45389	42280	34238	29063
PHENYLALANINE (M-H)-	1360985	1291320	1432206	1127358	1454158	1185388	1293523	1783455	1109793	1269688	1249174
PHYTANIC ACID (M-H)-	43692	80013	54299	46013	68644	34566	50940	125460	30763	44897	64622
PIMELIC ACID (M-H)-	12679				8005		7803	5530			
PROSTAGLANDIN E2 (M+CL)-	3435			4055				4545			
RAFFINOSE (M+CL)-	6390	11174	4581			12851				3283	9196
RIBOFLAVIN (M-H)-		3566									
RIBOSE (M+CL)-		3803									2141
RIBOSE 5-PHOSPHATE (M-H)-									1219		
SALICYLATE #2 (M-H)-	73497	29103	21820	63162	23848	76127	18927	39473	35705	43762	52641
SEBACIC ACID (M-H)-	18123	7021	13184	17213	14353	9189	12293	50580	14633	10688	33235
SN-GLYCERO-3-PHOSPHOCHOLINE (M+CL)-		453452				344202				315905	
STACHYOSE (M+CL)-	1467	2633	1173			3718					2317
STEARIC ACID (M-H)-	1377921	1813451	1519153	1322304	1732089	830998	1519287	1949239	718238	1115779	1567303
SUBERIC ACID (M-H)-	46937	25529	23171	25299	26203	17464	26963	26366	28989	19875	37116
SUCCINIC ACID (M-H)-	239074	190526	338753	251174	263528	231090	215092	195076	198635	208487	245616
SUCROSE (M+CL)-		10229	3309							1971	2444
TAURINE (M-H)-	10105	8724	9840	4981	9432	7297	6184		8305	1038	10154
TAUROLITHOCHOLIC ACID (M-H)-		25685		17066		17004		24470		22034	
THEOPHYLLINE (M-H)-	184866			31820	8892	13518	6405	7363	27667	3583	3714
THYROXINE (M+CL)-	2175		4891	3822	3701	5352	2889	4140	5294	4825	3977
THYROXINE (M-H)-	21478	12637	30567	24096	30105	36392	25506	30787	43817	32868	32811
TRANS-ACONITIC ACID (M-H)-	331144	160130	246501	198017	250380	225414	213549	238555	197061	262831	242999
TRICOSANOIC ACID (M-H)-	3471	3800	3100	5027	4845	1415	3191	6512		2112	3228
TRIDECANOIC ACID (M-H)-	30622	29920	32862	8544	10141	7589	33590	28642	17232	28396	17873
TRYPTOPHAN (M-H)-	2947573	3674708	3460568	3747524	3293368	2936835	3121201	3974547	3147885	2976854	3124605
TYROSINE (M-H)-	563862	615970	565870	659256	512226	815479	606250	996061	569191	610678	533294
UDP-N-ACETYL-D-GLUCOSAMINE (M-H)-	17490	16567	20107		19085	2054	6971	11269	7466		18514
URIC ACID (M-H)-	5857633	4589801	5161612	5150128	4459665	5853381	5364981	4134322	6400384	4801984	4965383
URIDINE (M+CL)-	1800163	2224138	1951039	1419821	1932286	1806980	1516306	2027718	1516983	1833277	1699418
URIDINE (M-H)-	175029	246739	167185	125124	204563	127245	147399	142292	162755	171272	118720
VALINE (M-H)-	22228	38764	14930	9310	15150	19617	23998	32652	23221	17449	27730
XANTHINE (M-H)-	89787	57254	82403	63994	97771	52742	74253	61242	58766	93293	84234
ZEATIN [ISTD] (M+CL)-	439220	436464	430742	427986	435371	433981	431000	446666	446684	435712	428331
ZEATIN [ISTD] (M-H)-	254451	268941	243050	261802	277758	265613	262855	277744	290609	269405	266936
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-METHYLURIC ACID (M-H)-	182.0441	2.179		69726
1-METHYLXANTHINE (M-H)-	166.0493	2.541		80220
16:0 LYSO PC (M+CL)-	495.3342	22.238		460602
16:0-18:0 PC (M+CL)-	761.5979	25.426		18631368
18:0 LYSO-PE (M-H)-	481.3187	22.649		9547068
2-DEOXY-D-GLUCOSE (M+CL)-	164.0692	0.669		439268
2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)-	118.063	3.491		853180
2-HYDROXYBUTYRIC ACID (M-H)-	104.0475	1.75		11266
24:0 SM (D18:1/24:0) (M+CL)-	814.6936	27.776		44260127
3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)-	182.0574	3.802		440177
3-METHOXYTYROSINE (M-H)-	211.0831	1.979		9307
3-METHYL-2-OXOPENTANOIC ACID (M-H)-	130.0631	4.296		440877
3-METHYLXANTHINE (M-H)-	166.0488	2.395		70639
4-METHYL-2-OXOPENTANOIC ACID (M-H)-	130.0631	4.699		70
4-NITROPHENOL (M-H)-	139.027	7.014		980
4-PYRIDOXIC ACID (M-H)-	183.0527	1.85		6723
5'-METHYLTHIOADENOSINE (M+CL)-	297.0888	4.471		439176
5-AMINOPENTANOIC ACID (M-H)-	117.0777	0.774		138
5-HYDROXYTRYPTOPHAN (M-H)-	220.0827	1.757		439280
5-OXOPROLINE (M-H)-	129.0423	1.16		7405
ADIPIC ACID (M-H)-	146.0578	3.552		196
ALPHA-KETO-GLUTARIC ACID (M-H)-	146.0215	0.89		51
ARACHIDIC ACID (M-H)-	312.3028	23.584		10467
ARACHIDONATE #2 (M-H)-	304.246	22.83		444899
ARACHIDONIC ACID (M-H)-	304.2409	22.686		444899
AZELAIC ACID (M-H)-	188.1045	10.771		2266
BEHENIC ACID (M-H)-	340.334	24.105		8215
BETA-CAROTENE (M-H)-	536.4331	23.227		5280489
BILIVERDIN (M-H)-	582.2507	18.686		5280353
CHOLIC ACID (M+CL)-	408.2876	20.447		221493
CHOLIC ACID (M-H)-	408.2869	20.441		221493
CIS-11-EICOSENOIC ACID (M-H)-	310.2869	23.25		5282768
CITRIC ACID (M-H)-	192.0267	1		311
CITRULLINE (M-H)-	175.095	0.632		9750
CORTICOSTERONE (M+CL)-	346.2148	15.46		5753
CORTISOL (M+CL)-	362.2095	13.876		5754
CORTISONE (M+CL)-	360.1938	13.447		222786
CREATINE (M-H)-	131.069	0.641		586
DECANOIC ACID (M-H)-	172.1457	19.87		2969
DEHYDROASCORBIC ACID (M-H)-	174.0163	0.827		440667
DEHYDROEPIANDROSTERONE SULFATE (M-H)-	368.1666	15.417		12594
DEOXYADENOSINE (M+CL)-	251.1029	1.76		13730
DEOXYCHOLIC ACID (2M-H)-	392.292	21.687		222528
DEOXYCHOLIC ACID (M+CL)-	392.2939	21.708		222528
DEOXYCHOLIC ACID (M-H)-	392.2928	21.714		222528
DEOXYURIDINE (M+CL)-	228.0734	1.638		13712
DEOXYURIDINE (M-H)-	228.0733	1.534		13712
DOCOSAHEXAENOIC ACID (M-H)-	328.2411	22.669		445580
DUMP (M-H)-	308.042	0.961		65063
EPIBRASSINOLIDE [ISTD] (M+CL)-	480.3458	19.887		115196
ERUCIC ACID (M-H)-	338.3184	23.659		5281116
GERANYLGERANYL DIPHOSPHATE (M-H)-	450.186	23.263		447277
GLUCOSE (M+CL)-	180.0622	0.612		5793
GLUTAMINE (M-H)-	146.0689	0.59		5961
GLUTARIC ACID (M-H)-	132.0422	2.038		743
GLUTATHIONE (OXIDIZED) (M-H)-	612.15	1.333		65359
GLYCOCHOLIC ACID (2M-H)-	465.3089	18.97		10140
GLYCOCHOLIC ACID (M-H)-	465.3089	18.97		10140
HEPTADECANOIC ACID (M-H)-	270.2557	22.991		10465
HEXACOSANOIC ACID (M-H)-	396.3968	25.756		10469
HIPPURIC ACID (M-H)-	179.058	4.787		464
HOMOVANILLIC ACID (2M-H)-	182.0588	5.717		1738
HYODEOXYCHOLIC ACID (M-H)-	392.2952	22.861		5283820
HYPOXANTHINE (M-H)-	136.0372	1.067		790
INOSINE (M-H)-	268.0816	1.788		6021
INOSINE 5'-DIPHOSPHATE (M-H)-	428.0172	0.698		6831
INOSINE 5'-PHOSPHATE (M-H)-	348.0416	0.944		8582
ISOCITRIC ACID (M-H)-	192.0265	0.721		5318532
ISOLEUCINE (M-H)-	131.094	1.494		6306
KYNURENIC ACID (M-H)-	189.041	4.89		3845
KYNURENINE (M-H)-	208.0835	2.162		161166
L-HISTIDINE (M-H)-	155.0689	0.589		6274
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-	206.0842	3.574		16217285
L-[15N]ANTHRANILIC ACID [ISTD] (M-H)-	138.0445	5.286		227
LAURIC ACID (M-H)-	200.1774	21.76		3893
LIGNOCERIC ACID (M-H)-	368.3653	24.801		11197
LINOLEIC ACID (M-H)-	280.2408	22.702		5280450
LYSINE (M-H)-	146.1046	0.564		5962
MALEIC ACID (M-H)-	116.011	0.949		444266
MALIC ACID (M-H)-	134.021	0.78		222656
MANDELIC ACID (M-H)-	152.0469	5.635		11914
METHIONINE (M-H)-	149.0496	0.919		6137
MYRISTIC ACID (M-H)-	228.2091	22.439		11005
MYRISTOLEIC ACID (M-H)-	226.1931	22.046		5281119
N-ACETYL-D-GLUCOSAMINE (M+CL)-	221.0923	0.643		446101
N-ACETYL-D-TRYPTOPHAN (M-H)-	246.1005	7.95		439917
N-ACETYL-DL-METHIONINE (M-H)-	191.061	4.047		448580
N-ACETYL-L-ALANINE (M-H)-	131.0578	1.476		88064
N-ACETYL-L-PHENYLALANINE (M-H)-	207.088	7.705		74839
N-ACETYLGLYCINE (M-H)-	117.0422	0.898		1097
N-ACETYLNEURAMINIC ACID (M-H)-	309.1042	0.651		444885
N-AMIDINO-ASPARTIC ACID (M+CL)+[-H2O]	175.0606	0.717		439918
N-ETHYLMALEIMIDE (M-H)-	125.0473	3.395		4362
N-NITROSODIETHANOLAMINE (M+CL)-	134.0715	1.018		14223
N-OLEOYLGLYCINE (M-H)-	339.274	22.529		6436908
NAD (M-H)-	663.1047	0.968		5893
NERVONIC ACID (M-H)-	366.3497	24.181		5281120
O-SUCCINYL-L-HOMOSERINE (M-H)-	219.072	0.861		439406
OLEIC ACID (M-H)-	282.2565	22.908		445639
ORNITHINE (M-H)-	132.0895	0.563		6262
OXALIC ACID (M-H)-	89.9965	0.6		971
OXALOACETIC ACID (M-H)-[-H2O]	132.0034	0.544		970
PALMITIC ACID (M-H)-	256.2405	22.829		985
PALMITOLEIC ACID (M-H)-	254.225	22.564		445638
PANTOTHENIC ACID (M-H)-	219.1103	3.273		6613
PHENYLALANINE (M-H)-	165.0788	2.48		6140
PHYTANIC ACID (M-H)-	312.3023	23.259		10380830
PIMELIC ACID (M-H)-	160.0731	5.704		385
PROSTAGLANDIN E2 (M+CL)-	352.222	16.808		5280360
RAFFINOSE (M+CL)-	504.1655	0.663		439242
RIBOFLAVIN (M-H)-	376.1388	7.623		493570
RIBOSE (M+CL)-	150.0553	0.652		5779
RIBOSE 5-PHOSPHATE (M-H)-	230.0183	0.674		439167
SALICYLATE #2 (M-H)-	138.0314	8.188		338
SEBACIC ACID (M-H)-	202.1203	13.002		5192
SN-GLYCERO-3-PHOSPHOCHOLINE (M+CL)-	257.1066	0.722		439285
STACHYOSE (M+CL)-	666.2183	0.663		439531
STEARIC ACID (M-H)-	284.2719	23.173		5281
SUBERIC ACID (M-H)-	174.0874	8.274		10457
SUCCINIC ACID (M-H)-	118.0266	1.291		1110
SUCROSE (M+CL)-	342.1125	0.645		5988
TAURINE (M-H)-	125.0147	0.584		1123
TAUROLITHOCHOLIC ACID (M-H)-	483.2975	21.755		439763
THEOPHYLLINE (M-H)-	180.0638	4.415		2153
THYROXINE (M+CL)-	776.6852	16.267		5819
THYROXINE (M-H)-	776.6864	16.263		5819
TRANS-ACONITIC ACID (M-H)-	174.0161	1.137		444212
TRICOSANOIC ACID (M-H)-	354.3493	24.428		17085
TRIDECANOIC ACID (M-H)-	214.1928	22.158		12530
TRYPTOPHAN (M-H)-	204.0878	3.574		6305
TYROSINE (M-H)-	181.0734	1.289		6057
UDP-N-ACETYL-D-GLUCOSAMINE (M-H)-	607.0811	1.268		445675
URIC ACID (M-H)-	168.028	0.974		1175
URIDINE (M+CL)-	244.0694	1.306		6029
URIDINE (M-H)-	244.0689	1.331		6029
VALINE (M-H)-	117.0779	0.87		6287
XANTHINE (M-H)-	152.033	1.236		1188
ZEATIN [ISTD] (M+CL)-	219.1119	3.863		449093
ZEATIN [ISTD] (M-H)-	219.1119	3.864		449093
METABOLITES_END
#END