#METABOLOMICS WORKBENCH joelmathews248_20170605_074103 DATATRACK_ID:934 STUDY_ID:ST000815 ANALYSIS_ID:AN001292 PROJECT_ID:PR000580
VERSION             	1
CREATED_ON             	July 31, 2017, 3:00 pm
#PROJECT
PR:PROJECT_TITLE                 	db/db WT ozone and air exposed mice
PR:PROJECT_SUMMARY               	The goal of this study was to characterize the metabolic impact manifested in
PR:PROJECT_SUMMARY               	mouse lung following acute ozone exposure, comparing differential effects
PR:PROJECT_SUMMARY               	experienced by lean and obese model mice.
PR:INSTITUTE                     	Harvard School of Public Health
PR:LAST_NAME                     	Mathews
PR:FIRST_NAME                    	Joel
PR:ADDRESS                       	1 DNA Way, South San Francisco, CA, 94080, USA
PR:EMAIL                         	joel.mathews@gmail.com
PR:PHONE                         	6504671824
#STUDY
ST:STUDY_TITLE                   	db/db WT ozone and air exposed mice
ST:STUDY_SUMMARY                 	The goal of this study was to characterize the metabolic impact manifested in
ST:STUDY_SUMMARY                 	mouse lung following acute ozone exposure, comparing differential effects
ST:STUDY_SUMMARY                 	experienced by lean and obese model mice.
ST:INSTITUTE                     	Harvard School of Public Health
ST:LAST_NAME                     	mathews
ST:FIRST_NAME                    	Joel
ST:ADDRESS                       	1 DNA Way
ST:EMAIL                         	joel.mathews@gmail.com
ST:PHONE                         	3019283058
#SUBJECT
SU:SUBJECT_TYPE                  	db/db mouse and WT
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:AGE_OR_AGE_RANGE              	10 weeks
SU:GENDER                        	female
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	1444586	Genotype:db/db | exposure:air	
SUBJECT_SAMPLE_FACTORS           	-	1444587	Genotype:db/db | exposure:air	
SUBJECT_SAMPLE_FACTORS           	-	1444588	Genotype:db/db | exposure:air	
SUBJECT_SAMPLE_FACTORS           	-	1444589	Genotype:db/db | exposure:air	
SUBJECT_SAMPLE_FACTORS           	-	1444590	Genotype:db/db | exposure:air	
SUBJECT_SAMPLE_FACTORS           	-	1444591	Genotype:db/db | exposure:air	
SUBJECT_SAMPLE_FACTORS           	-	1444592	Genotype:db/db | exposure:air	
SUBJECT_SAMPLE_FACTORS           	-	1444593	Genotype:db/db | exposure:air	
SUBJECT_SAMPLE_FACTORS           	-	1444594	Genotype:db/db | exposure:ozone	
SUBJECT_SAMPLE_FACTORS           	-	1444595	Genotype:db/db | exposure:ozone	
SUBJECT_SAMPLE_FACTORS           	-	1444596	Genotype:db/db | exposure:ozone	
SUBJECT_SAMPLE_FACTORS           	-	1444597	Genotype:db/db | exposure:ozone	
SUBJECT_SAMPLE_FACTORS           	-	1444598	Genotype:db/db | exposure:ozone	
SUBJECT_SAMPLE_FACTORS           	-	1444599	Genotype:db/db | exposure:ozone	
SUBJECT_SAMPLE_FACTORS           	-	1444600	Genotype:db/db | exposure:ozone	
SUBJECT_SAMPLE_FACTORS           	-	1444601	Genotype:db/db | exposure:ozone	
SUBJECT_SAMPLE_FACTORS           	-	1444602	Genotype:WT | exposure:air	
SUBJECT_SAMPLE_FACTORS           	-	1444603	Genotype:WT | exposure:air	
SUBJECT_SAMPLE_FACTORS           	-	1444604	Genotype:WT | exposure:air	
SUBJECT_SAMPLE_FACTORS           	-	1444605	Genotype:WT | exposure:air	
SUBJECT_SAMPLE_FACTORS           	-	1444606	Genotype:WT | exposure:air	
SUBJECT_SAMPLE_FACTORS           	-	1444607	Genotype:WT | exposure:air	
SUBJECT_SAMPLE_FACTORS           	-	1444608	Genotype:WT | exposure:air	
SUBJECT_SAMPLE_FACTORS           	-	1444609	Genotype:WT | exposure:air	
SUBJECT_SAMPLE_FACTORS           	-	1444610	Genotype:WT | exposure:ozone	
SUBJECT_SAMPLE_FACTORS           	-	1444611	Genotype:WT | exposure:ozone	
SUBJECT_SAMPLE_FACTORS           	-	1444612	Genotype:WT | exposure:ozone	
SUBJECT_SAMPLE_FACTORS           	-	1444613	Genotype:WT | exposure:ozone	
SUBJECT_SAMPLE_FACTORS           	-	1444614	Genotype:WT | exposure:ozone	
SUBJECT_SAMPLE_FACTORS           	-	1444615	Genotype:WT | exposure:ozone	
SUBJECT_SAMPLE_FACTORS           	-	1444616	Genotype:WT | exposure:ozone	
SUBJECT_SAMPLE_FACTORS           	-	1444617	Genotype:WT | exposure:ozone	
#COLLECTION
CO:COLLECTION_SUMMARY            	Metabolon received 32 mouse lung samples on January 8, 2012. Following receipt,
CO:COLLECTION_SUMMARY            	samples were inventoried, and immediately stored at -80oC. At the time of
CO:COLLECTION_SUMMARY            	analysis samples were extracted and prepared for analysis using Metabolon’s
CO:COLLECTION_SUMMARY            	standard solvent extraction method. The extracted samples were split into equal
CO:COLLECTION_SUMMARY            	parts for analysis on the GC/MS and LC/MS/MS platforms. Also included were
CO:COLLECTION_SUMMARY            	several technical replicate samples created from a homogeneous pool containing a
CO:COLLECTION_SUMMARY            	small amount of all study samples (“Client Matrix”). General platform
CO:COLLECTION_SUMMARY            	methods are described in APPENDIX A.
#TREATMENT
TR:TREATMENT_SUMMARY             	Female db/db mice on a C57BL/6 background and age- and sex-matched wildtype (WT)
TR:TREATMENT_SUMMARY             	C57BL/6J mice were purchased from The Jackson Labs at age 6 weeks, allowed to
TR:TREATMENT_SUMMARY             	acclimatize within the mouse vivarium at the Harvard T.H. Chan School of Public
TR:TREATMENT_SUMMARY             	Health for 4 weeks, and studied at 10 weeks of age. db/db and WT mice were
TR:TREATMENT_SUMMARY             	exposed for 3 hours to room air or to O3 (2 ppm) in stainless steel and
TR:TREATMENT_SUMMARY             	plexiglass exposure chambers {Shore, 2003 #480}. During exposure, mice were
TR:TREATMENT_SUMMARY             	placed within individual wire mesh cages and food and water were withdrawn. Mice
TR:TREATMENT_SUMMARY             	were returned to their home cages immediately after exposure at which time food
TR:TREATMENT_SUMMARY             	and water were restored. Mice were euthanized with an overdose of sodium
TR:TREATMENT_SUMMARY             	pentobarbital 24 hours after cessation of exposure. For mice in the metabolomics
TR:TREATMENT_SUMMARY             	study, after euthanasia, blood was obtained by cardiac puncture for the
TR:TREATMENT_SUMMARY             	preparation of serum. The chest wall was then opened and a small incision was
TR:TREATMENT_SUMMARY             	made in the left ventricle. 10 ml of ice cold PBS was gradually injected into
TR:TREATMENT_SUMMARY             	the right ventricle in order to flush blood from the lungs. The lungs were then
TR:TREATMENT_SUMMARY             	flash frozen in liquid nitrogen and stored at -80oC until shipped on dry ice to
TR:TREATMENT_SUMMARY             	Metabolon Inc. (Durham, NC). Upon receipt, the lungs were again frozen at -80oC
TR:TREATMENT_SUMMARY             	until analysis.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	The automated MicroLab STAR® system from Hamilton Company was used to prepare
SP:SAMPLEPREP_SUMMARY            	samples for metabolomics profiling. Equal weight of lungs was used from each
SP:SAMPLEPREP_SUMMARY            	mouse. Prior to the first step in the extraction process, recovery standards
SP:SAMPLEPREP_SUMMARY            	were added for quality control (QC) purposes. A series of organic and aqueous
SP:SAMPLEPREP_SUMMARY            	extractions proprietary to Metabolon Inc. was then used to remove protein while
SP:SAMPLEPREP_SUMMARY            	allowing maximum recovery of small molecules. Extracts were divided into two
SP:SAMPLEPREP_SUMMARY            	fractions. One was used for analysis by liquid chromatography (LC) and the other
SP:SAMPLEPREP_SUMMARY            	was used for analysis by gas chromatography (GC). Samples were placed briefly on
SP:SAMPLEPREP_SUMMARY            	a TurboVap® (Zymark) to remove the organic solvent, frozen, and dried under
SP:SAMPLEPREP_SUMMARY            	vacuum. Samples were then prepared for the appropriate instrument, either LC/MS
SP:SAMPLEPREP_SUMMARY            	(mass spectrometry) or GC/MS, as described by Evans et al {Evans, 2009 #5074}.
SP:SAMPLEPREP_SUMMARY            	For a brief description of the methods used for LC/MS and GC/MS, see the online
SP:SAMPLEPREP_SUMMARY            	supplement. After analysis, raw data were extracted, peak-identified and QC
SP:SAMPLEPREP_SUMMARY            	processed using Metabolon's proprietary hardware and software. At the time of
SP:SAMPLEPREP_SUMMARY            	this analysis, identification of known chemical entities was based on comparison
SP:SAMPLEPREP_SUMMARY            	to metabolomic libraries of more than 1000 commercially available purified
SP:SAMPLEPREP_SUMMARY            	standard compounds. The combination of chromatographic properties and mass
SP:SAMPLEPREP_SUMMARY            	spectra gave an indication of a match to the specific compound or an isobaric
SP:SAMPLEPREP_SUMMARY            	entity.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Thermo-Finnigan Trace DSQ fast-scanning single-quadrupole mass spectrometer
CH:COLUMN_NAME                   	5% phenyl and the temperature ramp is from 40° to 300° C in a 16 minute period
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Thermo LTQ
MS:INSTRUMENT_TYPE               	Not supplied
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	total ion counts
MS_METABOLITE_DATA_START
Samples	1444586	1444587	1444588	1444589	1444590	1444591	1444592	1444593	1444594	1444595	1444596	1444597	1444598	1444599	1444600	1444601	1444602	1444603	1444604	1444605	1444606	1444607	1444608	1444609	1444610	1444611	1444612	1444613	1444614	1444615	1444616	1444617
Factors	Genotype:db/db | exposure:air	Genotype:db/db | exposure:air	Genotype:db/db | exposure:air	Genotype:db/db | exposure:air	Genotype:db/db | exposure:air	Genotype:db/db | exposure:air	Genotype:db/db | exposure:air	Genotype:db/db | exposure:air	Genotype:db/db | exposure:ozone	Genotype:db/db | exposure:ozone	Genotype:db/db | exposure:ozone	Genotype:db/db | exposure:ozone	Genotype:db/db | exposure:ozone	Genotype:db/db | exposure:ozone	Genotype:db/db | exposure:ozone	Genotype:db/db | exposure:ozone	Genotype:WT | exposure:air	Genotype:WT | exposure:air	Genotype:WT | exposure:air	Genotype:WT | exposure:air	Genotype:WT | exposure:air	Genotype:WT | exposure:air	Genotype:WT | exposure:air	Genotype:WT | exposure:air	Genotype:WT | exposure:ozone	Genotype:WT | exposure:ozone	Genotype:WT | exposure:ozone	Genotype:WT | exposure:ozone	Genotype:WT | exposure:ozone	Genotype:WT | exposure:ozone	Genotype:WT | exposure:ozone	Genotype:WT | exposure:ozone
N-acetylalanine	23017	20468	17051	21462	17615	19546	22152	20990	22688	21185	20800	18138	26080	19171	15158	22079	18141	21385	16398	19542	15187	11554	16174	8928	18827	18327	18343	18300	9142	14851	13417	12109
catechol sulfate	11736	10281	3494	6339	11389	8198	5040	5186	19178	7332	19091	12875	5271	2644		15898	19930	9007	4747	7363	58646	6217	3950	5467	3040	11269	7472	15515		7492		5358
hippurate	248005	507100	377447	489914	286204	475590	375453	551864	258560	511047	492268	532784	447636	470288	464515	197931	291237	341451	180904	296370	436472	141138	222369	85568	221819	138959	166843	255470	131013	162088	66178	80527
cholate	3897	42612	30438	18093	22292	11266	28830	43028	5691	36745	475010	396575	8351	9032	14785	408505	183900	29858	100301	10026	30148	26865	10104	5218	8145	14377	12293	7262	4635	90016		7952
tauro(alpha + beta)muricholate	70282	3850676	461481	572631	274187	116664	232211	2287593	84831	272007	7256518	14673890	2269734	140622	328076	3443898	8180933	1456033	4165845	219998	83217	1795764	277831	169576	156317	1067392	507490	730623	43169	9080894	80540	296890
taurochenodeoxycholate	3876	425194	40976	52679	15786		21642	335485	14267	23319	1229259	3350325	184240	11487	18356	1101659	823585	181014	336662	11000	9869	134893	12047	13946	22216	91953	27736	38632	7061	916021		43557
taurocholate	124888	5953129	878183	602460	462307	203375	292549	3635954	220447	478182	13758915	24376558	4304096	217231	332251	6953501	7402038	2092683	4866108	240820	147480	1690441	248815	180804	194901	1233639	660228	826671	68523	9496249	73649	429267
taurodeoxycholate	7585	239906	31301	41952	13209	13479	21430	72407	18178	15587	1053891	946995	122504	13911	21456	388128	303767	89612	254199	8912	11766	56968	9943	10684	20852	49364	23217	43073	7910	929761		15716
taurohyocholate		17066		4517			4293	17528			33977	80723	16428		7619	66095	51277	10271	44962			13124		4420		8471	6155	7989		201974		7781
tauroursodeoxycholate	5264	278070	35012	47545	20451	7057	16247	221582	5106	23510	660920	1333975	178705	7658	21678	292971	762151	105612	320171	15411	9754	142906	18708	8638	13993	68411	30842	42044		677236	4801	21298
N-acetylmethionine	74870	76371	66413	79819	36698	62497	68696	68922	75708	67479	74796	65803	74779	61376	57105	75398	60983	64959	53387	56572	68981	35105	51589	29395	65741	61238	65057	64502	32343	70112	29803	37724
S-adenosylhomocysteine (SAH)	131162	125111	99073	120032	60905	119498	120313	116458	113651	157402	120728	115367	113410	94845	98029	233046	129599	129170	139030	105068	157738	82490	106647	78219	151279	106356	135988	129893	76676	143275	50280	85987
anserine	7481	21255	7434	8129	11185	5996	15288	8929	6636	9251	6694	17735	6686	18175	6954	7643	16429	23574	13501	17286	13337	11437	11340	5621	44297	14148	11296	15989	7367	14013	7042	31026
pentobarbital	917880	1399443	1263028	1207078	912777	1259871	1165620	1345632	1118350	1202617	964723	1429167	1337282	896709	920330	1782091	1540037	4153224	1966867	1445406	2009616	573216	1043004	733820	2410211	1553700	1622489	1493076	1215937	1319232	623793	1306984
12-HEPE	581447	630990	527088	427292	475935	711391	587422	418811	572259	536747	592464	585107	739036	498678	389160	555245	417812	346991	349035	301281	374454	248106	339755	249643	369152	257361	319407	266777	266898	304692	235038	299609
6-keto prostaglandin F1alpha	1711265	1755903	1459915	1893708	829875	1395405	1651053	1666653	1823395	1662722	1764814	1465310	1570344	1202719	1276240	1535197	1485363	1556944	1677011	1634289	1391310	1195202	1323702	1131531	1439870	1266126	1421240	1367916	923253	1402115	882158	1007969
prostaglandin A2	22093	18143	26718	22937	9193	15004	18156	17447	30374	25930	25360	20160	18932	15623	20942	18899	24905	22562	28620	20545	22320	19798	20987	24647	19707	16203	27426	16268	12310	16192	16008	17054
prostaglandin D2	27537	28690	24800	16133	8913	24873	13743	17454	30146	33070	36741	29017	26483	33915	20058	21604	26436	29839	34121	34326	22491	19525	25350	35850	33089	28250	26627	30434	18530	34276	28757	28991
prostaglandin E1	86646	80962	75986	83512	43372	67398	81935	76276	106929	100915	100213	109680	84849	72911	63198	66481	69962	79719	74136	80401	69016	54768	57744	46360	69436	65107	73198	66229	41373	68487	40696	46532
prostaglandin E2	315400	314734	322074	374640	160845	251565	282749	282851	433808	368886	350666	325181	306438	252034	202798	296945	325749	421729	338030	371206	344336	207836	237418	223538	279700	252543	287778	277573	137106	243448	138530	173938
palmitoyl ethanolamide	186253	194746	140226	112361	121731	164086	99553	174279	79231	113380	89538	115355	79277	102451	86787	90575	126556	141049	93960	136614	182197	92689	125877	51334	70191	93632	82632	105937	59764	76469	52821	89644
dihomo-linolenate (20:3n3 or n6)	5000652	5023232	4047333	5026009	2266137	3716268	4985377	4778514	4104349	3989701	4190369	3495424	4632506	4256100	3956170	4686320	3127025	3264285	3105530	3077489	3116697	1933950	3080855	1727589	2906085	3093699	3119866	3066575	2115496	3165933	2150525	2872772
docosahexaenoate (DHA; 22:6n3)	7603513	7565754	6528498	7138795	3936801	6156859	8495784	7599624	5806963	6792201	6742575	6626568	8286333	8239171	7720476	10016733	4996251	5767221	5402415	5305211	4877821	3014730	5489753	2651578	7106277	7837425	8083654	7571331	6012642	7695926	5402888	7779674
docosapentaenoate (n3 DPA; 22:5n3)	6818308	7673886	6870378	6987685	4611861	7081010	9784339	6708396	5513587	6255668	6794066	5897221	7747052	8079923	7023485	7961719	3290527	3558763	3549767	3394431	3097378	1808057	3632217	1577978	3183390	3804981	4110651	4119150	2635202	3836920	2669191	3680873
docosapentaenoate (n6 DPA; 22:5n6)	228590	318410	300621	339118	182963	299927	432525	291035	286090	284278	254942	207361	303663	209093	282088	493010	336310	333548	321742	308448	236852	155975	243717	161797	358494	227249	252560	312173	323684	307978	253059	421212
eicosapentaenoate (EPA; 20:5n3)	1247037	1433272	1508255	1339474	891843	1556948	1929848	1245127	962569	1357995	1332577	1167607	1275280	1577534	1557525	2255090	770584	661493	710742	539395	501216	304223	724279	283270	455205	685923	721136	625684	501108	608877	552678	691586
linoleate (18:2n6)	54181108	49566324	30041842	47777612	21875000	45904188	60509332	43643124	46312880	40334192	49324992	35234676	39440708	38747776	41073088	65161304	38773004	22952464	43322892	20188082	21559444	17930874	28851122	16832998	36321260	33407002	38108936	30336656	24680988	38072560	21362344	37478424
linolenate [alpha or gamma; (18:3n3 or 6)]	5168824	4298064	3213905	4501418	2004796	4568652	5729139	4362308	3909226	4349569	4475670	3197561	3323868	3471503	3858751	5869144	2779735	1483980	3234905	1392272	1279234	976641	2208660	888607	2004352	2021140	2330922	1769267	1349132	2094876	1262229	1804687
15-methylpalmitate (isobar with 2-methylpalmitate)	311173	317563	291844	337818	230741	327738	555720	458469	263003	361197	346307	271998	321759	309633	269781	473004	177461	219842	250186	137638	197706	119081	260397	158821	247290	224417	215026	241429	157932	205320	160071	233811
17-methylstearate	63585	72088	52839	76105	39584	32083	71436	95463	45198	58425	69675	42685	88825	69200	58788	71238	73901	102225	101909	64505	59068	55942	63536	46681	107078	90215	73978	35422	77171	96100	56023	84618
hexadecanedioate	7231	10765	10922	9237	5674	6962	8438	5362	9591	6494	10693	10518	14008	10707	8998	11821	8272	7665	7473	6322	8393	4912	7825	4296	9713	10357	9284	8787	4697	10346	7078	8290
tetradecanedioate	5644	6844	4805	2625	4296	5627	5141	7369	10191	7496	10501	9294	10904	10991	7984	6824	3658	3414	4887	6190	7025	4576	4005	4735	6845	7737	8568	10023	3639	5446	5312	6708
13-HODE + 9-HODE	1947920	2104422	1346291	1680409	1025375	1891517	2032906	1955953	1767455	1752603	2071064	1582020	1685175	1315203	1394879	3066272	2011769	1289196	2572120	1275307	1124973	1104796	1852303	960545	1906772	1786529	2021596	1646743	1100729	2108333	934932	1539911
2-hydroxypalmitate	119481	139877	87839	131681	71816	130869	154125	143331	98012	100488	89379	96453	95900	126314	88153	80499	101129	121382	115237	90516	133169	64530	98244	56869	112850	109465	102362	112633	61501	74811	43125	88972
2-hydroxystearate	37633	53081	47973	59004	35862	35870	58064	62408	51677	45809	52951	41855	75248	58950	26917	52536	37532	64108	43306	43713	58055	28128	36842	23216	43587	26536	36300	45533	38422		20914	34736
5-methyltetrahydrofolate (5MeTHF)	11736	12201	13591	13555	9609	12136	14261	9737	10443	13617	10655	8379	9403	9744	9625	10233	14193	13987	12103	12347	12229	7904	14408	6946	8700	9902	10621	7268	6350	8900	7740	7248
equol sulfate		29450	11529	14452	22125	24060	17013	17954	31347	37319	105295	114324	29935	16218	17328	106055	38182	28162	18269	16612	87619	21481	20119	12104	9204	14518	12815	23239	7008	11431		13846
maltopentaose	106507	32855	100674	35753	48523	82132	57213	21614	35421	51711	14859	18135	14450	19237	22261	25316	25945	41096	24072	33201	36944	13507	34608	35974	21473		14661	21330	11060	6115	20411	10932
5-oxoproline	95670	86394	97731	119912	47580	74481	97488	108364	89321	116507	91780	148355	121481	85929	70130	232506	124820	140381	152196	150437	145330	85686	107689	75452	161934	145864	170329	165124	88935	199523	104998	200916
S-lactoylglutathione	152679	128166	161597	80257	155099	149478	80790	81793	193873	182722	127195	45103	142503	57246	177481	222030	81211	213296	155801	31233	103385	142814	88872	95183	111806	21528	41774	10014	80639	15549	61656	18556
N-acetylthreonine	9697	11679	9188	9379	4999	8447	12646	8608	8647	9151	9649	8069	12113	6619	10198	16599	11747	10365	9195	11316	11498	8176	9319	4897	9451	11407	13513	10917	4139	9698	7827	8413
Isobar: fructose 1,6-diphosphate, glucose 1,6-diphosphate, myo-inositol 1,4 or 1,3-diphosphate	739972	855905	762075	630344	494578	635398	712066	637507	615574	780374	669693	637992	741002	538733	534505	644592	626101	774064	560229	582222	707208	419040	441240	349634	675581	570078	620137	417549	348993	435621	307842	485437
histidine	126846	102308	106518	114209	83277	98099	92900	107796	127673	110192	115100	103684	122939	154049	98407	163951	111102	176812	107440	130563	143184	84548	92113	70771	141389	151410	194718	176973	91139	147996	72959	129360
10-heptadecenoate (17:1n7)	1016742	890268	695466	1014644	386384	974498	1386250	1139813	781352	967952	906974	657765	741735	766228	796241	965375	616528	422483	816888	379637	336821	246238	542725	257767	587387	586795	612524	558303	429549	637321	350444	596291
10-nonadecenoate (19:1n9)	388220	378489	262585	369632	145485	333300	449268	414120	293134	321573	330285	239236	296388	288058	300250	402545	377658	245143	496204	239634	245310	157490	296754	158094	363629	389089	451699	357346	271979	448586	231465	417412
adrenate (22:4n6)	4064321	3676206	3287019	3527615	2038237	3171017	3389258	3888418	2911107	3330617	3045191	2578798	3383940	3441648	3172263	3222303	3262150	2608675	3126888	2673519	3455965	1316059	2726836	1362112	2943230	3754443	3035781	2763225	3629969	3299824	1894858	2865073
arachidonate (20:4n6)	16586272	17326198	14697645	18177316	8634923	14540407	17467748	16910054	15103883	15467006	16944854	14385206	16495040	17743944	16556267	18350780	14711192	14622703	14851984	16239804	14272558	9964598	14209396	9370758	14027636	16149927	14833017	16262041	11449772	14604390	11072198	14021687
dihomo-linoleate (20:2n6)	2600501	2321788	1735422	2033433	994512	2043402	2504399	2249462	1889151	2070573	1849704	1525493	1811146	1973375	1766705	2478999	1852411	1537536	2120893	1451864	1471656	810319	1515601	793699	1656037	1692474	1956849	1707119	1211114	1943856	1088600	1816564
docosadienoate (22:2n6)	173665	175681	144111	130448	80422	116673	163260	147622	125065	124470	124516	106536	132586	136055	141557	217170	100189	121955	112439	113601	106006	50555	109157	46994	113779	140487	121982	119851	95843	138361	67291	144497
eicosenoate (20:1n9 or 11)	2517328	2450726	1961060	2272849	877014	1999381	2797337	2424451	2061179	2265561	2138728	1604429	2038524	1978438	1947695	1922937	2138478	1886588	3045904	1557918	1877562	933742	1903571	905861	1991876	2127218	2284252	2064985	1522873	2678229	1320867	2848721
margarate (17:0)	1181935	978074	695408	1035885	538324	904906	1010615	1016564	780455	790578	804753	612716	776056	761683	868360	1507414	987380	840097	1131701	796255	803644	534000	926096	478332	1051187	1086826	1339416	985215	813853	1109299	707014	1090016
mead acid (20:3n9)	666232	598993	642644	800434	238654	664169	651942	628674	682196	505507	590883	538958	554368	494365	573744	329505	407584	313272	302366	300339	315643	179896	321048	201443	244899	229977	298236	358800	144738	211650	125761	240772
myristate (14:0)	5912559	5480877	3810068	5456259	1655637	5196145	7857639	4765211	5632874	4743272	5210331	4250784	4833807	4457311	4457217	4429723	3492687	1948849	3925430	1620622	1710520	1348526	2388249	1497738	3006038	2601420	2634646	2350494	1641459	2814645	1551674	2540766
myristoleate (14:1n5)	420084	360794	281004	410449	128028	475806	638213	340855	462133	446742	427385	339536	404154	436635	373352	308810	141299	60580	209719	55559	67424	51922	128877	57373	144358	112914	116778	66687	62584	125270	73267	138862
nonadecanoate (19:0)	213244	236060	173994	218462	91270	188246	208247	236319	145263	176160	154866	143738	197711	171736	187903	273324	205597	218262	258064	220112	203633	120367	200927	117670	226288	228485	274190	264903	154959	245308	161728	251815
palmitate (16:0)	86847576	81064024	57226100	89156056	37041292	77602296	95920824	73015352	85056784	71854400	80763120	60943476	72096160	63175376	67757256	80282184	58886208	41534808	62231028	38628080	42056352	31494900	45838724	29784582	54822152	49095296	52625948	47373940	33929176	51691936	32210092	48798100
palmitoleate (16:1n7)	33901684	30766612	23280686	35983632	11916452	36527592	48748372	28455648	35521948	32317306	36350876	25664316	29964206	29131000	29794944	22637294	13565871	7246071	15344193	7434521	7444709	4994653	9706018	5397247	10408491	10474396	10360613	10122156	6605713	10708343	6203494	9562383
stearate (18:0)	39255184	39593408	32918116	42972688	23346984	33508582	44561772	37540544	38110944	34801428	38363340	30039046	38022588	32135674	31994458	44936088	36974032	35176800	37201928	34679440	33924800	23206274	33058202	22047664	37078836	35109296	38367128	34231568	24209122	33432542	22446506	32884464
stearidonate (18:4n3)	141300	163290	118853	185771	76384	157977	167484	140976	125831	123444	139465	106215	108339	102208	118617	195525	96099	46840	85842	62728	46179	36264	78290	28743	54694	55855	56269	45369	33295	54534	35145	36127
1-arachidonoylglycerophosphoethanolamine	311304	429764	347075	837235	152910	305455	818480	529739	788280	354510	547586	335104	591230	240532	233386	469550	234160	303911	269005	247689	341106	189332	297256	110605	493034	230199	240180	190059	135890	208626	119837	175154
1-arachidonoylglycerophosphoinositol	547562	640169	314021	878194	137715	338952	741608	381086	725811	286770	550392	380311	565192	243911	268106	460943	405445	298661	354535	298614	453818	348955	301721	283201	417747	269109	276381	319872	188122	288098	93437	216970
1-linoleoylglycerophosphoethanolamine	61833	95452	51548	123200	49140	58802	180860	74222	141582	51362	101699	53899	130013	36549	52578	157097	68439	91711	61399	56305	96111	49927	65922	22207	103058	60695	63212	37912	36301	35224	22395	63401
1-oleoylglycerophosphoethanolamine	237013	329236	303055	669082	115534	211469	925847	310342	851703	281283	535882	322859	709259	185437	168172	512194	138735	258826	198939	228954	277471	171932	173886	135407	362663	158808	142765	149279	127893	137865	87309	146040
1-oleoylglycerophosphoinositol	56459	86419	67160	154199	35332	46481	145952		91809	53665	125158	77394	131594	55434	53748	96059	44165	40897	28229	48852	47983	36783	24774	26606	58081	38150	38244	27608	34922		32126	34169
1-palmitoylglycerophosphoethanolamine	720410	970762	820420	1644039	535330	619492	2182003	868423	2008884	816800	1400411	878277	1646989	562021	576783	1669738	588306	760342	663462	683402	923064	558863	541208	432476	1312417	587365	603868	588120	413090	610699	375760	518166
1-palmitoylglycerophosphoinositol	180771	277034	137314	370753	68059	134714	321319	176661	272203	117861	255206	236192	295689	116577	72416	294704	137686	167575	146915	103040	244077	120956	108296	100369	220577	101541	86494	106907	51392	92929	33339	78870
1-palmitoylplasmenylethanolamine	904809	951738	981005	2052106	412701	659961	2928218	1087685	2829496	936815	1591820	1022970	2253940	550529	527408	1797789	657669	988961	781659	905005	1154058	570344	599117	561104	1232309	536214	523835	607184	345093	488418	283486	418169
1-stearoylglycerophosphoethanolamine	419067	372419	514474	1441269	213640	329747	2215322	653719	1910445	346777	932939	367636	1572057	269827	222347	1612197	317535	609119	459608	433647	851033	307909	277487	270870	1010751	297120	291643	360552	273055	284566	225280	325059
1-stearoylglycerophosphoglycerol	151287	242026	159550	290303	102759	214234	379437	206219	272225	167026	290072	137595	279587	176956	146573	320721	106682	120887	144816	121078	141312	92644	128414	70252	252083	180573	147991	152719	114801	175058	88114	153237
1-stearoylglycerophosphoinositol	462949	859304	416984	1534042	267957	340179	1620984	585147	1362062	487144	1138266	618963	1129376	229407	245732	1009881	366121	418418	413136	427315	590868	510629	354830	390604	956695	241052	245906	241464	198401	250542	145344	300288
2-arachidonoylglycerophosphoinositol	124570	133692	78039	233681	25781	60410	344401	75384	182240	52742	162185	88601	251829	54074	73315	195490	73579	137725	97918	64946	141799	97848	55350	71949	111488	55233	39240	42032	30976	56880	35336	52179
2-linoleoylglycerophosphoethanolamine		40391	48218	94706		40021	132304	50794	64982	51622	80429	35174	90943		29650	115240	27494	68120	49198	62620	84791	32096	37300	33990	74771	37862	34649	44508	19599	32416	27371	50627
2-oleoylglycerophosphoethanolamine	80839	137645	133325	336391	57627	93287	278991	145631	271287	102136	207353	119547	282145	74445	71849	146057	71015	84258	93318	96061	123371	42650	102591	28107	148880	77607	69566	82483	47042	73737	35887	57358
2-palmitoylglycerophosphoethanolamine	77829	82335	72190	150969	28994	63398	202606	68689	172183	77723	122761	75385	142647	31548	54415	121797	45513	57885	55490	46076	88667	34619	46921	30434	79873	40397	34666	52934	35081	47251	32387	44369
caprate (10:0)	44960	49466	42174	32151	27899	42594	44468	35835	41021	34785	45227	40088	44261	48847	45012	44847	37863	29470	45540	27073	27746	25883	35786	33436	44882	46888	38833	32490	29560	37702	44361	36174
caproate (6:0)	19917	24452	18949	18248	16064	23485	13541	29861	15589	25839	21608	23207	25001	32224	22603	17282	21698	25160	17937	23567	34446	9226	19937		19202	17524	19297	22130	8209	20010	12576	12620
laurate (12:0)	528007	596814	476336	424256	252371	491953	575470	532172	524094	399150	427172	470517	484239	551979	443529	471679	296448	199864	298408	224399	213211	206183	245228	216232	368079	316081	282516	259729	215579	342158	229482	292618
1-linoleoylglycerol (1-monolinolein)	662084	614053	309939	400359	167721	823149	462591	607247	329197	366474	277902	245576	413891	699265	505076	428720	434322	262255	489497	400972	224312	259697	620945	210989	363041	484101	1236340	780325	488340	654265	435452	902037
2-linoleoylglycerol (2-monolinolein)	408881	363248	252471	305514	122184	530946	424287	435585	263924	280900	247401	216584	400671	421836	390858	396939	375834	290022	368898	411421	211769	177583	559231	170583	317914	450905	963222	628328	484577	534649	331912	694189
adenosine 5'diphosphoribose	272756	290254	286832	248375	433345	413235	277578	333585	195299	368807	283199	178936	197317	526728	450758	200070	368754	306272	266595	364847	262276	440500	474661	293534	170392	338879	279703	300083	464666	294736	384767	268802
UDP-glucuronate	163823	153982	104904	121782	76855	141840	88180	114114	161001	143828	152877	122358	153422	181226	139290	97221	120203	99626	70586	110360	90021	75019	110553	41843	76446	114807	107259	107813	104436	84067	105423	96884
maltotetraose	452242	484859	475235	222621	229333	345840	303244	275836	305434	467552	234519	267643	139945	264108	202031	292856	241792	202691	164595	173081	169278	165385	189458	145613	161068	120908	154154	178718	79041	83136	102409	145911
3'-dephosphocoenzyme A	48354	39579	26798	40666	25530	34169	34006	25896	38223	28756	20360	19642	26733	18009	34330	43309	23007	28821	24211	23287	16884	41239	27712	29257	22304	24788	20942	37294	35804	37653	26994	21662
acetyl CoA	25210	38533	32012	18465	39221	32976	23763	17528	23381	20057	21760	17068	25677	13580	25296	29765	30137	49953	38944	29861	20686	30143	41853	35948	40937	26666	37598	21392	28830	26213	34443	18393
coenzyme A	50147	48364	34628	42595	37118	46668	39858	33857	43222	34430	28389	38035	33971	23479	37768	42690	41898	43324	44119	46391	34818	65529	35562	71509	37334	38542	33308	73825	50445	61582	51211	46734
phosphopantetheine	21964	20228	20044	21172	12919	14781	21542	11175	21180	16217	17093	30976	27740	13273	17040	63205	18559	26614	20939	18564	17958	28087	14607	29127	24086	22647	21844	39952	27389	53968	25666	38076
3-(4-hydroxyphenyl)lactate	8907	11102	8408	9140	7474	10343	6831	8137	7224	10707	10057	10674	9268	10817	10109	11266	7425	9576	5131	5281	10555	4329	5366	3075	6190	7785	6391	7583	3826	5488	2993	
p-cresol sulfate														9552	7052			6295	5446		4926				16427	21275	13341		38545		27704	45058
phenol sulfate	19832	24108	25062	40757	10544	26826	30199	26120	22659	38944	57089	34375	45643	57887	32365	28386	20098	38698	11844	8016	33045	7358	8208		10225	11836	7455	10489	14215	11344	3428	13199
hypoxanthine	858449	837779	799028	658547	455264	735540	907169	768744	821385	757945	776909	835842	915271	725661	623892	959528	850212	1000969	900535	892547	1019076	551202	774839	504891	930043	875682	912397	962672	527790	878328	493814	728793
inosine	2762371	2746065	2543617	1431076	1371788	2408938	2750798	2346277	2413235	2508169	2348727	2556774	2545501	2713433	2045835	2601896	2694950	3046520	2524167	2918018	3015786	1459927	2523673	1285282	2507090	2685454	2735422	2981653	1452253	2491805	1325980	2053353
xanthosine	16549	16952	20291	12268	9641	17892	16100	22334	18043	26919	14398	17578	20014	15819	12774	19024	12654	15838	15281	13065	15964	7652	7859	4685	15156	14043	16509	11748	11518	10624	6736	10713
adenosine 2'-monophosphate (2'-AMP)	32731	30287	21627	28313	9049	23092	27721	23668	31658	20168	19129	17150	25001	11954	11310	26852	16392	18918	13862	19600	22205	11249	14059	6775	20897	17426	17973	17063	7450	16680	6782	10330
adenosine 3',5'-cyclic monophosphate (cAMP)	11009	10810	8572	10183	4875	7705	9046	10852	9251	8129	9714	7323	9963	8410	8187	7495	9418	9015	7689	9750	9169	5583	10147	4777	7153	8854	10182	9960	4937	6479	4894	5358
adenosine 3'-monophosphate (3'-AMP)	70163	49696	31725	39051	41610	79896	35628	38568	97592	34720	25555	19550	36247	12550	8956	15175	40350	29762	35183	27614	34639	19597	17082	14048	18326	15026	12567	17278	7570	14107	7006	12099
adenylosuccinate	83950	90172	81488	158068	33453	95407	41648	85543	77513	104690	70825	57883	59370	112169	79714	6645	77761	51740	23818	64751	40197	35325	70391	12526	19054	60320	36674	57345	35827	31997	21607	20452
guanosine 3'-monophosphate (3'-GMP)	21267	12859	8218	9879	14251	16345	3839	7049	20299	7318	7119	3438	6151				9570	6707	7151	5487	6638	7060	4198	6881	3677			2847	5006	4253		
guanosine 5'-diphospho-fucose	33707	30578	30756	33438	20809	30717	28095	30347	29690	35963	26954	30697	25807	29091	24846	27431	30736	37390	27364	35413	32650	21964	25288	16199	24257	29207	25078	25127	19220	21941	14275	16014
urate		74604	81461	66192	91748	80581	49126	98762	57375	120258	71831	103339	133351	148176	88427	70434		87993	71591	72035	50182	72358	62257	57827	79619	70967	91636	80504	81406	76552		91048
pseudouridine	21154	17983	18345	24844	10379	18973	18251	19983	21646	21747	20618	19855	20273	14641	13821	18200	19017	23880	14915	19510	25777	13558	17682	8011	16648	16838	18357	21866	11621	19025	8863	12524
uridine	455268	502361	476704	307680	305771	433688	515489	458236	467687	490825	489523	503262	541409	513420	434783	711013	402899	486932	413916	455215	442315	280979	346731	248709	513429	514702	504764	469231	393864	492438	374011	592280
flavin adenine dinucleotide (FAD)	203415	213198	191921	210569	126390	180266	200400	192897	185800	171545	186783	158117	200402	171635	155400	195689	178591	208106	168033	183495	194569	120813	174009	105729	181184	184883	198388	160637	100527	153721	98050	125698
flavin mononucleotide (FMN)			5558	3592	4274		4698	3743	9634	6421	6159	11515	5304	12692	6965	13877	10722	6857	8898	26059	4936	4491	8636	4779	6003	17494	14199	28505	6352	18821	5312	9058
3-indoxyl sulfate	26413	41200	24462	43874	12460	35736	36409	28018	35965	44420	111098	62613	46502	56578	57790	77205	42458	79751	42134	36150	103836	30128	41046	15729	33988	38056	40660	29439	20872	32175	15735	39541
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Retention index	PUBCHEM	KEGG
N-acetylalanine	882	88064	C02847
catechol sulfate	1928	3083879	C00090
hippurate	2136	464	C01586
cholate	5148		C00695
tauro(alpha + beta)muricholate	4743.7
taurochenodeoxycholate	5218	387316	C05465
taurocholate	5122		C05122
taurodeoxycholate	5243	2733768	C05463
taurohyocholate	5000
tauroursodeoxycholate	5002.6
N-acetylmethionine	1805	448580	C02712
S-adenosylhomocysteine (SAH)	1821		C00021
anserine	1126	112072	C01262
pentobarbital	4564	4737	C07423,D00499,D02253,C07422,D00500
12-HEPE	5236	10041593
6-keto prostaglandin F1alpha	4180	5280888	C05961
prostaglandin A2	4875	5280880	C05953
prostaglandin D2	4657	448457	C00696
prostaglandin E1	4600	5280723	C04741
prostaglandin E2	4562	5280360	C00584
palmitoyl ethanolamide	6416	4671
dihomo-linolenate (20:3n3 or n6)	5600	5312529	C03242
docosahexaenoate (DHA; 22:6n3)	5518	445580	C06429
docosapentaenoate (n3 DPA; 22:5n3)	5574		C16513
docosapentaenoate (n6 DPA; 22:5n6)	5625	6441454	C16513
eicosapentaenoate (EPA; 20:5n3)	5442	446284	C06428
linoleate (18:2n6)	5533	5280450	C01595
linolenate [alpha or gamma; (18:3n3 or 6)]	5450		C06427
15-methylpalmitate (isobar with 2-methylpalmitate)	5698
17-methylstearate	5987	3083779
hexadecanedioate	4650	10459
tetradecanedioate	3970	13185
13-HODE + 9-HODE	5270
2-hydroxypalmitate	5508	92836
2-hydroxystearate	5705	69417	C03045
5-methyltetrahydrofolate (5MeTHF)	1838	146	C00440
equol sulfate	3625
maltopentaose	1100	3710145	C06218
5-oxoproline	744	7405	C01879
S-lactoylglutathione	1271	1083	C03451
N-acetylthreonine	846	4651717	C01118
Isobar: fructose 1,6-diphosphate, glucose 1,6-diphosphate, myo-inositol 1,4 or 1,3-diphosphate	572
histidine	757	773	C00135
10-heptadecenoate (17:1n7)	5558	5312435
10-nonadecenoate (19:1n9)	5775	5312513
adrenate (22:4n6)	5684	5282844	C16527
arachidonate (20:4n6)	5525	444899	C00219
dihomo-linoleate (20:2n6)	5722	6439848	C16525
docosadienoate (22:2n6)	6017	5282807	C16533
eicosenoate (20:1n9 or 11)	5955
margarate (17:0)	5733	10465
mead acid (20:3n9)	5642	5312531
myristate (14:0)	5439	11005	C06424
myristoleate (14:1n5)	5338	5281119	C08322
nonadecanoate (19:0)	6073	12591	C16535
palmitate (16:0)	5619	985	C00249
palmitoleate (16:1n7)	5477	445638	C08362
stearate (18:0)	5886	5281	C01530
stearidonate (18:4n3)	5381	5312508	C16300
1-arachidonoylglycerophosphoethanolamine	5731
1-arachidonoylglycerophosphoinositol	5479
1-linoleoylglycerophosphoethanolamine	5725
1-oleoylglycerophosphoethanolamine	5928	9547071
1-oleoylglycerophosphoinositol	5577
1-palmitoylglycerophosphoethanolamine	5940	9547069
1-palmitoylglycerophosphoinositol	5573
1-palmitoylplasmenylethanolamine	6153
1-stearoylglycerophosphoethanolamine	6200	9547068
1-stearoylglycerophosphoglycerol	5826
1-stearoylglycerophosphoinositol	5800
2-arachidonoylglycerophosphoinositol	5456
2-linoleoylglycerophosphoethanolamine	5650
2-oleoylglycerophosphoethanolamine	5848
2-palmitoylglycerophosphoethanolamine	5790
caprate (10:0)	5092	2969	C01571
caproate (6:0)	2766	8892	C01585
laurate (12:0)	5288	3893	C02679
1-linoleoylglycerol (1-monolinolein)	6226	5283469
2-linoleoylglycerol (2-monolinolein)	5988	5365676
adenosine 5'diphosphoribose	964	4475880	C00301
UDP-glucuronate	594	17473	C00167
maltotetraose	965	446495	C02052
3'-dephosphocoenzyme A	2010	444485	C00882
acetyl CoA	1900	444493	C00024
coenzyme A	1600	317	C00010
phosphopantetheine	1624	115254	C01134
3-(4-hydroxyphenyl)lactate	1395	9378	C03672
p-cresol sulfate	2896	4615422	C01468
phenol sulfate	2150	74426	C02180
hypoxanthine	1313	790	C00262
inosine	1600		C00294
xanthosine	1075	64959	C01762
adenosine 2'-monophosphate (2'-AMP)	1497		C00946
adenosine 3',5'-cyclic monophosphate (cAMP)	1979	274	C00575
adenosine 3'-monophosphate (3'-AMP)	1268	15938966	C01367
adenylosuccinate	569	195	C03794
guanosine 3'-monophosphate (3'-GMP)	792.2	3522
guanosine 5'-diphospho-fucose	797
urate	769		C00366
pseudouridine	1104		C02067
uridine	1430	6029	C00299
flavin adenine dinucleotide (FAD)	2413	643975	C00016
flavin mononucleotide (FMN)	2395	710	C00061
3-indoxyl sulfate	2258	10258
METABOLITES_END
#END