#METABOLOMICS WORKBENCH gangliulab_20241112_070356 DATATRACK_ID:5364 STUDY_ID:ST003580 ANALYSIS_ID:AN005881 PROJECT_ID:PR002210
VERSION             	1
CREATED_ON             	November 12, 2024, 1:01 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolomic profiling of normal and fibrotic mouse lungs
PR:PROJECT_TYPE                  	MS quantitative analysis
PR:PROJECT_SUMMARY               	Idiopathic pulmonary fibrosis (IPF) is a devastating interstitial lung disease
PR:PROJECT_SUMMARY               	with unclear etiology and limited efficacious treatments. Dysregulated cellular
PR:PROJECT_SUMMARY               	metabolism has been shown to participate in several pathologic processes,
PR:PROJECT_SUMMARY               	however, its role in the pathogenesis of pulmonary fibrosis remains largely
PR:PROJECT_SUMMARY               	unknown. In this study, we used mouse model of bleomycin-induced lung fibrosis
PR:PROJECT_SUMMARY               	and global metabolomics to examine the metabolites differences in control mouse
PR:PROJECT_SUMMARY               	lungs and fibrotic mouse lungs. This metabolomic profiling provides further
PR:PROJECT_SUMMARY               	insights into the pathogenesis of pulmonary injury and fibrosis.
PR:INSTITUTE                     	University of Alabama, Birmingham
PR:DEPARTMENT                    	Medicine
PR:LABORATORY                    	Gang Liu Laboratory
PR:LAST_NAME                     	Cui
PR:FIRST_NAME                    	Huachun
PR:ADDRESS                       	BMR2 274, 901 19th St S, Birmingham, AL 35294
PR:EMAIL                         	hcui@uab.edu
PR:PHONE                         	205-975-8931
#STUDY
ST:STUDY_TITLE                   	Metabolomic profiling of normal and fibrotic mouse lungs
ST:STUDY_TYPE                    	MS quantitative analysis
ST:STUDY_SUMMARY                 	C57BL/6 wild-type (8-10-week old) mice were i.t. injected with saline or
ST:STUDY_SUMMARY                 	bleomycin. 1 to 4 weeks after injection, bronchoalveolar lavage fluid (BALF) was
ST:STUDY_SUMMARY                 	collected with a saline solution. The BALFs samples were processed for
ST:STUDY_SUMMARY                 	untargeted metabolomics.
ST:INSTITUTE                     	University of Alabama, Birmingham
ST:DEPARTMENT                    	Medicine
ST:LABORATORY                    	Gang Liu Laboratory
ST:LAST_NAME                     	Cui
ST:FIRST_NAME                    	Huachun
ST:ADDRESS                       	BMR2 274, 901 19th St S, Birmingham, AL 35294
ST:EMAIL                         	hcui@uab.edu
ST:PHONE                         	205-975-8931
ST:NUM_GROUPS                    	4
ST:TOTAL_SUBJECTS                	24
ST:NUM_MALES                     	24
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	C57BL/6
SU:AGE_OR_AGE_RANGE              	8-10 weeks
SU:GENDER                        	Male
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	UABI-00789	BALF-Control-1	Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline)	
SUBJECT_SAMPLE_FACTORS           	UABI-00790	BALF-Control-2	Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline)	
SUBJECT_SAMPLE_FACTORS           	UABI-00791	BALF-Control-3	Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline)	
SUBJECT_SAMPLE_FACTORS           	UABI-00792	BALF-Control-4	Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline)	
SUBJECT_SAMPLE_FACTORS           	UABI-00793	BALF-Control-5	Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline)	
SUBJECT_SAMPLE_FACTORS           	UABI-00794	BALF-Control-6	Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline)	
SUBJECT_SAMPLE_FACTORS           	UABI-00795	BALF-BLM-1w-1	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week	
SUBJECT_SAMPLE_FACTORS           	UABI-00796	BALF-BLM-1w-2	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week	
SUBJECT_SAMPLE_FACTORS           	UABI-00797	BALF-BLM-1w-3	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week	
SUBJECT_SAMPLE_FACTORS           	UABI-00798	BALF-BLM-1w-4	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week	
SUBJECT_SAMPLE_FACTORS           	UABI-00799	BALF-BLM-1w-5	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week	
SUBJECT_SAMPLE_FACTORS           	UABI-00800	BALF-BLM-1w-6	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week	
SUBJECT_SAMPLE_FACTORS           	UABI-00801	BALF-BLM-2w-1	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week	
SUBJECT_SAMPLE_FACTORS           	UABI-00802	BALF-BLM-2w-2	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week	
SUBJECT_SAMPLE_FACTORS           	UABI-00803	BALF-BLM-2w-3	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week	
SUBJECT_SAMPLE_FACTORS           	UABI-00804	BALF-BLM-2w-4	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week	
SUBJECT_SAMPLE_FACTORS           	UABI-00805	BALF-BLM-2w-5	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week	
SUBJECT_SAMPLE_FACTORS           	UABI-00806	BALF-BLM-2w-6	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week	
SUBJECT_SAMPLE_FACTORS           	UABI-00807	BALF-BLM-4w-1	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week	
SUBJECT_SAMPLE_FACTORS           	UABI-00808	BALF-BLM-4w-2	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week	
SUBJECT_SAMPLE_FACTORS           	UABI-00809	BALF-BLM-4w-3	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week	
SUBJECT_SAMPLE_FACTORS           	UABI-00810	BALF-BLM-4w-4	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week	
SUBJECT_SAMPLE_FACTORS           	UABI-00811	BALF-BLM-4w-5	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week	
SUBJECT_SAMPLE_FACTORS           	UABI-00812	BALF-BLM-4w-6	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week	
#COLLECTION
CO:COLLECTION_SUMMARY            	Mouse bronchoalveolar lavage fluid (BALF) was collected with 1.2 mL saline
CO:SAMPLE_TYPE                   	Lung
CO:COLLECTION_METHOD             	bronchoalveolar lavage
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	Bronchoalveolar lavage fluids were collected from saline or bleomycin injured
TR:TREATMENT_SUMMARY             	mouse lungs
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	BALFs were collected with 1.2 mL saline. Samples were centrifuged at 500 x g to
SP:SAMPLEPREP_SUMMARY            	deplete cells and debris, flash frozen and stored at -80°C until processed.
SP:SAMPLEPREP_SUMMARY            	Samples were prepared using the automated MicroLab STAR® system from Hamilton
SP:SAMPLEPREP_SUMMARY            	Company. Several recovery standards were added prior to the first step in the
SP:SAMPLEPREP_SUMMARY            	extraction process for QC purposes. To remove protein, dissociate small
SP:SAMPLEPREP_SUMMARY            	molecules bound to protein or trapped in the precipitated protein matrix, and to
SP:SAMPLEPREP_SUMMARY            	recover chemically diverse metabolites, proteins were precipitated with methanol
SP:SAMPLEPREP_SUMMARY            	under vigorous shaking for 2 min (Glen Mills GenoGrinder 2000) followed by
SP:SAMPLEPREP_SUMMARY            	centrifugation. The resulting extract was divided into five fractions: two for
SP:SAMPLEPREP_SUMMARY            	analysis by two separate reverse phase (RP)/UPLC-MS/MS methods with positive ion
SP:SAMPLEPREP_SUMMARY            	mode electrospray ionization (ESI), one for analysis by RP/UPLC-MS/MS with
SP:SAMPLEPREP_SUMMARY            	negative ion mode ESI, one for analysis by HILIC/UPLC-MS/MS with negative ion
SP:SAMPLEPREP_SUMMARY            	mode ESI, and one sample was reserved for backup. Samples were placed briefly on
SP:SAMPLEPREP_SUMMARY            	a TurboVap® (Zymark) to remove the organic solvent. The sample extracts were
SP:SAMPLEPREP_SUMMARY            	stored overnight under nitrogen before preparation for analysis.
SP:PROCESSING_STORAGE_CONDITIONS 	-80℃
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	High pH (LC/MS Neg)
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Waters Acquity
CH:COLUMN_NAME                   	Waters ACQUITY UPLC BEH C18 (100 x 2.1mm,1.7μm)
CH:SOLVENT_A                     	NA
CH:SOLVENT_B                     	NA
CH:FLOW_GRADIENT                 	Methanol and water with 6.5mM Ammonium Bicarbonate at pH 8
CH:FLOW_RATE                     	0.60 mL/min
CH:COLUMN_TEMPERATURE            	40-50
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Metabolon (LC/MS Neg)
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Peak Area
MS_METABOLITE_DATA_START
Samples	BALF-Control-1	BALF-Control-2	BALF-Control-3	BALF-Control-4	BALF-Control-5	BALF-Control-6	BALF-BLM-1w-1	BALF-BLM-1w-2	BALF-BLM-1w-3	BALF-BLM-1w-4	BALF-BLM-1w-5	BALF-BLM-1w-6	BALF-BLM-2w-1	BALF-BLM-2w-2	BALF-BLM-2w-3	BALF-BLM-2w-4	BALF-BLM-2w-5	BALF-BLM-2w-6	BALF-BLM-4w-1	BALF-BLM-4w-2	BALF-BLM-4w-3	BALF-BLM-4w-4	BALF-BLM-4w-5	BALF-BLM-4w-6
Factors	Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline)	Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline)	Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline)	Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline)	Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline)	Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline)	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week	Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week
3-phosphoglycerate	48179	106798			67965	42524		35078					62241	104289	81546			88238	27007		30875			
cholate							216389	21607166	1392445	1143930	353482	401096	503999	379903	299746	1015195	392661	434902	95015	107033	150956	2500407	407450	59991
hypoxanthine	99769	437733	89199	164537	238608	186240	31299	218422			44909		10683	141391	121893			186667			80573			55448
linoleate (18:2n6)	6186571	5443129	6514308	3904944	4621965	6248376	49650160	33745191	60285867	38254755	32489399	22260238	18662989	16134247	22231720	23878383	71535857	71632477	13226498	11671147	12489147	8425366	43130712	13124850
N-formylmethionine	29184	19787	19467				26023		40747	43525	22298	47911	36439	33612	16251	42125		21212	24866	23653	31823		31661	31785
arachidonate (20:4n6)	324236	418188	384947	176616	470280	343686	1953487	1478027	2029759	1600372	1075508	1297098	1691052	1487047	1448403	1719932	3062705	3297097	661794	666559	790279	356318	1244368	434201
3-(4-hydroxyphenyl)lactate	152711	117682	116190	65888	68135	91049	334552	464557	420280	320415	314212	363072	293700	319438	274310	402414	318559	236131	166737	131018	149609	175084	297938	87687
corticosterone	54293	61622	52176	62744			77307	146464	165549	174118	228455	45992	102859	73213	115997	211109	138928	127567		64024	50074	101116	124727	
deoxycholate							71983	887760	199690	317591	94082		390079	286538	213981	538956	437136	401742	75923	68339	119377	265724	198285	
histidine	422713	407800	104027	124793	220303	248530	1364695	1923355	1425817	1273946	1632279	1819998	1076888	1388842	840897	1470070	1629495	752886	368517	310079	466995	298570	801047	211393
inosine	1289881	2059298	476687	583472	1170850	1248636	655057	1080551	210076	234792	242647	831194	390906	973124	830707	260649	214575	1091378	545127	391635	583598	394309	439446	251684
malate	12721526	16137258	8115491	8208270	10699488	9613835	15849109	25901892	14139525	22347444	19173973	26185933	23592498	24147918	20445006	25166706	16418262	21840541	11457689	9437058	15716043	11431675	17707289	7899697
methionine	746747	622514	478565	389294	458642	509495	901735	1234489	1123848	983191	1173652	1503819	1064087	1185103	933414	1433241	1125007	571090	514006	477416	599427	472128	711192	401099
phosphate	54593148	56205803	50489880	53937779	60324955	67640115	64428443	60599380	63574358	60908262	58287828	72043407	63426090	63262952	73109651	74914786	64873988	68402604	67368866	58560292	48155237	55949913	62480693	62049719
uridine	983241	1196668	551525	555817	723531	758585	2443891	2281556	2074590	2138242	1869799	2516141	1453405	1631384	1602576	1198231	1180047	2186602	968124	791749	1205463	726137	1527111	553961
2'-deoxyuridine	123259	88488	37917	39445	53252	67175	257414	289591	334126	276935	267304	285317	175911	183179	144392	184340	303591	186889	99118	75755	100113	65525	193714	79205
pseudouridine	193746	182014	127874	96155	110715	124624	378653	338097	474603	358033	397820	543130	307464	355711	318685	398060	460135	484454	258187	198351	227470	160210	356231	165040
cytidine	202837	372675	193727	163722	245104	202159	956624	893752	849657	896640	588528	745660	540483	692696	618188	388313	311298	926997	406585	320780	400465	245893	493820	174910
thymidine	194185	141584	94558	84806	125906	139072	297726	336039	349937	307679	343392	314292	268406	214208	252137	274320	366267	274417	170937	117919	169266	166581	271203	145598
adenine		345726	66233	81148	85518	97206	129281	178144	176691	182158	83009	85475	141411	150730	139141	73392		184446	163790	169063	197473	118388	101532	
thymine							82232	99738	102425	100877	197112	60971	59231	67701	61624			75134	63015	34935	296425	55303		
caproate (6:0)		520655	281468	374927	503333	379714	573140	1695624	541446	714769	460098	489748	530577	489845	426476	312075	534254	527847	400731	289473	360276	200046	475964	266102
caprylate (8:0)	396513	413123	345957		521547	473450	721991	2466605	578162			471425	362278		502665	534998		433963	384854		269472		462131	
phosphoethanolamine	684513	469704	134257	149492	319629	304313	251386	460998	179692	137768	167988	330064	214790	336906	340320	227624	272032	513963	252303	160311	204481	198864	303473	162935
N-acetylleucine	95652	63104	98077		46351		117198	99709	76380	109491	101262	182667	179074	172429	138070	151251	105759	94592	87005	92964	132768		119527	
N-acetylmethionine	94632	69213	37261	37542	41971	44097	104471	141606	120000	126711	115541	150625	152389	145827	121955	136382	99438	117725	84737	84998	131478	77933	113037	66523
erucate (22:1n9)	350285	288112	507658		132783	238158	277123	270691	508181	424965	557307	437024	277234	341922	461434	423214	707368	537002	513167	343234	345159	447093	429315	494966
chenodeoxycholate							19575	321228	136711	123950	23010		188508	106710	59832	165461		49659			47877	132984	48944	
citrate	11456147	9038668	6833188	6506604	5209035	4578151	17649516	20836697	24797030	20873522	19180442	20009957	19163173	21461601	17763709	23322538	24611119	26396433	10738764	9500038	10664748	9192100	18368823	6351104
urate	1778859	2360125	786156	822611	1559782	1001878	4623308	5395103	3572602	4566690	4087367	5291344	3045352	3919407	3781177	2465817	1771958	4968227	2216567	1632653	2909743	1575960	4326947	830336
4-hydroxyphenylpyruvate	60771		72286			62226	111368	210554	158597	172781	154060	131657	205847	204751	203980	233793	112191	104091	140732	125356	137529	93987	130098	92317
dihomo-linoleate (20:2n6)		210543	167720		194964		1515545	1370507	1759853	1583013	1229776	471473	772583	700572	1390409	1303242	2198376	2274222	513282	403499	542855	261039	854043	343016
2-hydroxystearate	729333	669589	835103	534293	728513		779207	776928	947056	784457	1019345		855005	796879	835187	930750	1002339	807535	843373	734538	657567	876776	653672	827280
glycerol	245369	787639	929114	629843		309679	1301101	814313	1432533	710499	1254063	715539	624946	474982	1334540	457912	881745	1017146	752915	547859	821993	655750	1086381	620805
gamma-glutamylleucine	60860	42459	25344		21116	30994	59171	49786	75338	71432	52535	100843	89128	87915	86501	91305	79256	91426	57662	54012	75041	23118	60986	36911
oleamide	1528776	1143438	5018086	2968053	17669436	37209114	12133969	3314282	14364954	8946660	8198374	6885048	14776353	7964068	4034992	7533435	3322963	6048890	7715194	2208376	1534523	1626020	1116785	3180102
taurocholate								41435975	1853317	620960	282076	182713	94821	81927	48951	160799	164390	166491		36087	37891	1925562	156425	
benzoate	315254	305389	452444	2112641	369967	410884	347542	476081		407754	407578	356987	399583	361491	393318	415072	441638	327760	408500	321250	497788	496213	304882	452663
3-phenylpropionate (hydrocinnamate)							88721	402841	139097	145172	120223	168562	202163	283924	230096	326981	196515	209407	115910	121486	127771	192926	256698	45681
hippurate	316802	254615	106258	142541	137802	153221	282645	382134	597970	455414	403986	428887	692723	1359133	772275	871454	486635	645209	598213	573679	840954	273539	737279	259768
3-methyl-2-oxovalerate							659827	392891	2668174	452293	309381	374535	349939	361066	277720	311728	785925	561647			166177			
indolelactate	80968		71936	43167			253761	305901	332748	272602	265223	375355	901731	1055963	880173	1055077	681554	722546	422457	355831	376249	210715	621657	276231
3-indoxyl sulfate	754129	834571	615270	689925	649502	494164	2384830	3958900	3879390	5364748	2186077	3697142	8276507	13657157	8992342	10402310	3891454	12732921	4459031	6282412	5480472	2433401	9296002	2205014
gamma-glutamylphenylalanine	32252	18534				23378		57865	34602	52344	40740	62407	48636	45790	49974	75273	49210	37513	43972	21270	42407	23628	32674	
1,5-anhydroglucitol (1,5-AG)	1389130	1147301	641528	604483	692095	769544	2787811	1847893	3739904	2176178	3017193	2497069	1918097	2255484	2236598	3082203	4448870	2364930	1548546	1103520	1119920	386273	1875302	852346
1-stearoyl-GPI (18:0)							52993		157795	99041	89739	54236	207488	192228	132595	265210	237467	251885	74853	76880	303962	42383	268225	88998
docosahexaenoate (DHA; 22:6n3)		161188		108484	173962	220031	1960630	1261169	2564207	1796562	1334887	1178545	1708880	1211723	1518920	1952096	4487634	4106998	763680	760654	732455	257846	2165292	488984
3-hydroxyoctanoate							249862	207767	337828	254476	124650	114057		122164	132131			264114	139174	81026	133276	117008	134396	
tartronate (hydroxymalonate)	118846	118995	62011	74029	63186	101409	94695	91073	121831	95347	105530	99641	95599	119670	109841	123559	167617	121928	103449	90360	132608	70087	119902	88912
oxalate (ethanedioate)	777368	1153672	501945	775970	735074	781020		661980	1261239	1072029	673209	781217	746062	703578		785174		894975	937993	840780	965551	619929	1124450	803090
1-oleoylglycerol (18:1)	1646161	2873811	2754113	1743589	3490946	2387017	3010545	4181989	3210067	4664532	5436806	4427109	5943565	5095298	6524297	9198665	11175466	6638153	3903158	4566068	7897367	3085398	3634974	1717114
2-oleoylglycerol (18:1)	1033311	396556	1301921		1208116	894385		950950	998009	592677	1636623	1038289	1170632	829597	1617535	1573417	2545852	1090581	1383947	1476069	971229	853016		786211
2-linoleoylglycerol (18:2)	248801	348505	323955	229255	505144	393218	612636	653799	993792	1028994	945250	699700	1115891	1128075	915649	2033706	1895191	1407989	499380	832564	758779	527723	644865	359441
3-hydroxydecanoate		158923	91821		145122	64833	494963	359504	575780	445359	421357	194210	274617	204735	277156	179404	204126	449942	228534	199597	231100	161868	307763	105757
1-linoleoylglycerol (18:2)	2318932	2619887	1270339	1222637	2383717	1807943	5598902	5727648	10590955	8831208	10077430	7549012	10490424	9381032	8612394	18405323	18769162	10923764	3618078	4484820	4797189	3188906	5741048	2318325
7-ketodeoxycholate							110293	2656677	684371	1109112	129985	263273	526590	432053	171424	826950	347405	122057	73637	49969	106884	1375411	329280	
indolepropionate							55773	143384	135790	135410	114663	114070	560714	558196	420978	482925	159401	685169	222203	225575	268673	114017	346282	85334
3-hydroxylaurate	75572	95160		81962		87410	583810	443297	717390	505979	232684	225608	209108	208181	255656	167649	250150	575766	239438	194338	240833	179034	363293	125488
butyrylglycine	60886	104744	114970	109510	64391		380774	89218	187169	296056	525590	401908	57260	134310	242986	105617	113597	267145	155835	132958	63646		319071	121496
docosadienoate (22:2n6)				82049				196564	229299	185971	164392	106370	171561		74252	142515	156901	317882	112276	51222	145792	60302	175327	129014
tauro-beta-muricholate							174269	32204727	1705997	658973	260340	242035	297313	361880	209989	592921	292065	304584	57612	87468	107177	6650001	481734	136030
N-acetyltryptophan		15537					117178	195403	142922	148162	134568	127497	187002	167405	167512	203594	203519	185693	96357	118398	150933	88824	163656	60481
N-acetylphenylalanine	62128	49772	43697	26774		53802	114731	382854	133833	158250	184032	223947	199147	215802	186456	241506	209818	109856	98826	98512	106615	149095	136208	56027
phenylacetylglycine	144480	189892	140459	93541	78223	76569	234603	84239	212883	353934	239180	655582	559638	1047792	668862	957380	489373	825237	392546	353415	474310	102275	484902	138927
p-cresol sulfate	252299	343774	167024	91991	23411	31107	2485238	652747	2533284	4469865	1928722	3652211	1769065	3869291	3813348	3862044	4384926	5574281	1317471	890897	721957	93707	3864509	806092
linolenate [alpha or gamma; (18:3n3 or 6)]	466124	533124	488285	493099	511359	498208	3250375	2028967	4173738	2455622	2002351	1443807	1447723	1255029	1599681	1717924	3743369	5186035	1003643	965443	892831	655833	3241979	823688
aconitate [cis or trans]	1837014	1643059	974721	989612	1011403	918190	3158304	3826720	3885799	3393119	3203832	3376191	3137514	3487418	2952969	3567980	4042016	4800555	2016152	1732148	2099564	1346606	3389322	1381728
1-arachidonylglycerol (20:4)		202435					612273	550687	1157257	1003236	1172649	736701	1141248	819510	845724	1804719	2135548	1416932	468530	475883	466183	236015	781956	284061
isovalerylglycine					52288				107852	83353	130709	213567	122307	173738	130424	182607	132636	138707	100939	124196	140467			
1-stearoyl-GPE (18:0)		157777		118516	67813		783552	431999	607663	911599	672910	384705	1026734	876083	544080	1047229	1446319	1298212	200052	333949	633747	213480	879742	235382
1-stearoyl-GPG (18:0)		66229		32111			82803		149815	64706	84275		181517	77761	141823	199655	240590	233759	147466	180044	307488	219812	124611	247286
phenol sulfate	1298770	1435226	1637940	1671291	1039944	979572	899409	782925	478106	580928	754505	1818011	7850490	12571565	9226655	13041934	3719182	7458213	6418744	6101777	5749876	2029552	5296682	1359358
hexanoylglycine	73773	178863	205773	204037	104576	80889	892724	270767	736724	604691	641672	564735	146691	86661	262389	93800	319860	598449	304853	241079	149120	174384	482410	235395
2-hydroxy-3-methylvalerate					44555		114967	68200	161763	132912	149603	157720	133699	174790	98639	250203	258001	128956			58380		111176	
2-palmitoyl-GPC (16:0)*		176711	144795	182853	156894	161622	1326811	577855	1956253	1314385	1793495	1138450	1880882	1561420	1771357	3078284	3926207	2150804	584419	717296	1033254	363126	1592421	522101
1-palmitoyl-GPE (16:0)	195352	455454	297065	296022	262160	329328	1258500	600179	1690939	1250461	1352824	956359	1900524	1579681	1789752	2782358	3380705	2367774	560556	653462	1268383	565002	1341012	635854
1-linoleoyl-GPE (18:2)*							63203	70772	150185	165758	117418	52942	209555	219842	169151	423438	283547	157621					77734	
1-arachidonoyl-GPE (20:4n6)*							106271		142288	105848	122887		168692	99347	138047	258206	246314	193263			86121		179631	
catechol sulfate	108917	196447	48342	138939	120276	52637	181261	339438	163284	295996	79891	94688	401446	1038258	479334	348711	213850	446135	318836	633112	759687	212254	428154	127610
1-arachidonoyl-GPI (20:4)*							125334		291289	151355	172884	103664	473262	331940	487912	624563	529207	676596			55777		291255	
1-palmitoyl-GPI (16:0)		89019			38879	62591	83419		162379	77720	96865	54685	285457	261780	287737	375659	387928	439465	123075	166522	444117	136670	271937	223666
dihomo-linolenate (20:3n3 or n6)		239408	141008	156411	122768		530330	443684	550733	418142	284812	454024	531971	358720	603224	500964	983093	1162018	317789	287381	186959	128095	542676	260365
cinnamoylglycine	55102	45795		25574	29800		160220	85196	261299	193707	187009	212988	240132	303901	187689	270434	96626	247040	222507	216734	229930	67737	200848	97083
sulfate*	6969185	7064946	4586812	4794875	5372294	5119162	13658214	15202853	16247274	12385747	16155065	14064134	10956758	10262125	9845566	12139191	14575177	15007260	7801649	7576904	8389769	5642908	12120953	6103222
1-(1-enyl-palmitoyl)-GPE (P-16:0)*	115485	192715	63837	40718	66374	131717	443272	253711	683673	433699	448016	368886	927878	754861	844547	1211471	1102767	1240667	359280	391823	714558	271246	826089	384848
equol sulfate	93796	108019	58182	56786	55343	54935	216391	561773	691810	430824	388634	258796	1203472	891557	985744	797590	382407	1320225	666081	807624	958193	435389	1058515	458645
4-methylcatechol sulfate							27352	38182	59797	67988	68467	32086	83260	126977	80893	103538	39330	102347	49551	39916	51891	17266	66189	
2-aminophenol sulfate	85367	79327	31899	46891	68035	61093	34960	99974	68991	100630	60263	77728	125620	312856	148244	161598	79865	138205	175897	228302	294841	140993	143621	79068
N-delta-acetylornithine	67964	37915			21227	37730	81567	112458	122008	113430	125856	116747	102707	122729	94267	167286	106299	55769	44119	34923	40215	23457	75850	21294
N-acetyltaurine	260397	235136	29260	45925	166956	133448	119508	131061	96701	106204	90120	87165	126250	160117	116859	119714	119600	168249	147287	62756	124866	46928	133462	61847
1-oleoyl-GPG (18:1)*	336234	179121				116701	556704	250916	757269	700060	461610	394021	1182933	774298	1247897	1438995	1390780	1400786	515718	702511	931280	276503	863888	344246
1-palmitoyl-GPG (16:0)*	972943	1261821	1170896	1073125	804506	1259880	1174473	730260	1699967	995330	1161405	892940	2394116	1516518	2564819	2705503	2454402	3243179	2221327	2738683	3699453	2757818	1754004	3176404
methyl glucopyranoside (alpha + beta)	1320989	1226976	761359	820013	849790	771221	2696365	2884250	3181096	2799956	3253818	2876052	2287209	2494702	2543697	2813498	2721886	3227411	1903710	1325585	1779975	1252502	2615525	990163
p-cresol glucuronide*	45137	60988					101253	18649	131833	213756	104835	263361	75448	221913	230262	238065	243158	408914	91431	36023	46498		169678	
oleate/vaccenate (18:1)	24420021	25458700	26021942	23117182	24878233	26398391	105500758	74392084	142741137	94478874	73908289	55510260	52834261	50188823	63362196	53878566	148320951	168884830	44690800	39040001	39121870	33516044	89783881	44532229
1-palmitoleoylglycerol (16:1)*	1398258	1355170	587387	270308	1101448	846051	3245982	1956579	5344932	3982723	4745432	3505389	9037968	6078456	6586673	10918607	11244576	11176150	3819128	4139740	4452465	1515096	5238984	2588096
2-palmitoleoylglycerol (16:1)*	187403	232401		350176	177182		297784	159910	586436	325902	516062	431208	898133	706584	709408	1357442	1185783	1141376	444155	585468	512473		405098	335129
1-linoleoyl-GPG (18:2)*	356199	294206		56882	79444	182001	715868	446919	1148055	911195	813532	633351	1685315	1159262	1700387	2471271	1799537	1780789	597291	675879	846134	293714	992081	333084
hexadecadienoate (16:2n6)		184177	154327		229094	193692	740590	623420	1119387	779314	702873	598118	517780	579966	537391	741529	1220312	1239879	289098	314624	395519		791743	297007
octadecadienedioate (C18:2-DC)*								63801	75356	55641	41346	48857	69779	38939		115695	87204	105379		37524	25183		67207	
N-acetyl-2-aminooctanoate*							131152	117262	157455	161028	116404	97350	165566	145918	192592	165681		203952	101770	123142	154895	59096	181426	
tetradecadienoate (14:2)*	90423	89977					1343454	805671	1456198	988274	704888	492617	410326	391387	634072	408908	852205	1312869	513897	325269	386231	182342	1054987	246520
dodecadienoate (12:2)*							289923	205362	273363	187684	171887	88606	97934	119733	135382	67665	168158	224888	165469				142598	
X-21353		68720					1174031	943431	1352888	1125575	656310	484292	338768	419380	355634	332467	903799	1166658	399502	275972	430586	193115	672409	209762
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG ID	PUBCHEM ID
3-phosphoglycerate	C00597	724
cholate	C00695	221493
hypoxanthine	C00262	790,135398638
linoleate (18:2n6)	C01595	5280450
N-formylmethionine	C03145	439750
arachidonate (20:4n6)	C00219	444899
3-(4-hydroxyphenyl)lactate	C03672	9378
corticosterone	C02140	5753
deoxycholate	C04483	222528,440355
histidine	C00135	6274
inosine	C00294	6021
malate	C00149,C00711,C00497	525
methionine	C00073	6137
phosphate	C00009	1061
uridine	C00299	6029
2'-deoxyuridine	C00526	13712
pseudouridine	C02067	15047
cytidine	C00475	6175
thymidine	C00214	5789
adenine	C00147	190
thymine	C00178	1135
caproate (6:0)	C01585	8892
caprylate (8:0)	C06423	379
phosphoethanolamine	C00346	1015
N-acetylleucine	C02710	70912
N-acetylmethionine	C02712	448580
erucate (22:1n9)	C08316	8216,5281116
chenodeoxycholate	C02528	10133
citrate	C00158	311
urate	C00366	1175
4-hydroxyphenylpyruvate	C01179	979
dihomo-linoleate (20:2n6)	C16525	6439848
2-hydroxystearate	C03042,C03045	439887,439885,69417
glycerol	C00116	753
gamma-glutamylleucine		151023
oleamide	C19670	5283387
taurocholate	C05122	6675,46783527
benzoate	C00180	243
3-phenylpropionate (hydrocinnamate)	C05629	107
hippurate	C01586	464
3-methyl-2-oxovalerate	C03465,C06008,C00671	439286,440877
indolelactate	C02043	92904
3-indoxyl sulfate		10258
gamma-glutamylphenylalanine		111299
1,5-anhydroglucitol (1,5-AG)	C07326	64960
1-stearoyl-GPI (18:0)		71581135,42607495
docosahexaenoate (DHA; 22:6n3)	C06429	445580
3-hydroxyoctanoate	C20793	26613
tartronate (hydroxymalonate)	C02287	45
oxalate (ethanedioate)	C00209	971
1-oleoylglycerol (18:1)		5283468
2-oleoylglycerol (18:1)		5319879
2-linoleoylglycerol (18:2)		5365676
3-hydroxydecanoate		26612
1-linoleoylglycerol (18:2)		5283469
7-ketodeoxycholate		188292
indolepropionate		3744
3-hydroxylaurate		94216
butyrylglycine		88412
docosadienoate (22:2n6)	C16533	5282807
tauro-beta-muricholate		121596216,21124703,168408
N-acetyltryptophan	C03137	439917,700653
N-acetylphenylalanine	C03519	74839
phenylacetylglycine	C05598	68144
p-cresol sulfate		4615423
linolenate [alpha or gamma; (18:3n3 or 6)]	C06426,C06427	5280933,5280934
aconitate [cis or trans]	C004174,C02341	444212,643757
1-arachidonylglycerol (20:4)	C13857	16019980,5282281
isovalerylglycine		546304
1-stearoyl-GPE (18:0)		9547068
1-stearoyl-GPG (18:0)
phenol sulfate	C02180	74426
hexanoylglycine		99463
2-hydroxy-3-methylvalerate		164623
2-palmitoyl-GPC (16:0)*		15061532
1-palmitoyl-GPE (16:0)		9547069
1-linoleoyl-GPE (18:2)*		52925130
1-arachidonoyl-GPE (20:4n6)*		42607465
catechol sulfate		3083879
1-arachidonoyl-GPI (20:4)*		121596217
1-palmitoyl-GPI (16:0)		71296207
dihomo-linolenate (20:3n3 or n6)	C03242	5280581
cinnamoylglycine		709625
sulfate*	C00059	5152822
1-(1-enyl-palmitoyl)-GPE (P-16:0)*
equol sulfate
4-methylcatechol sulfate		54104170
2-aminophenol sulfate		181670
N-delta-acetylornithine	C00437	9920500
N-acetyltaurine		159864
1-oleoyl-GPG (18:1)*
1-palmitoyl-GPG (16:0)*		3300276
methyl glucopyranoside (alpha + beta)		445238,3036743,2108
p-cresol glucuronide*		154035
oleate/vaccenate (18:1)	C21944,C08367,C01712,C00712	5282761,637517,5281127,445639
1-palmitoleoylglycerol (16:1)*
2-palmitoleoylglycerol (16:1)*		53480960
1-linoleoyl-GPG (18:2)*
hexadecadienoate (16:2n6)		13932172
octadecadienedioate (C18:2-DC)*
N-acetyl-2-aminooctanoate*		95555
tetradecadienoate (14:2)*		5312409
dodecadienoate (12:2)*		25480
X-21353
METABOLITES_END
#END