#METABOLOMICS WORKBENCH araskind_20170619_182102 DATATRACK_ID:1050 STUDY_ID:ST000746 ANALYSIS_ID:AN001169 PROJECT_ID:PR000538
VERSION             	1
CREATED_ON             	July 3, 2017, 2:31 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolomics of mice inoculated with human stool
PR:PROJECT_TYPE                  	MS analysis
PR:PROJECT_SUMMARY               	Metabolomics of mice inoculated with human stool
PR:INSTITUTE                     	Cornell University
PR:DEPARTMENT                    	Microbiology
PR:LABORATORY                    	Ley Lab
PR:LAST_NAME                     	Ley
PR:FIRST_NAME                    	Ruth
PR:ADDRESS                       	Ithaca, NY
PR:EMAIL                         	rel222@cornell.edu
PR:PHONE                         	607-255-4954
#STUDY
ST:STUDY_TITLE                   	Metabolomics of mice inoculated with human stool
ST:STUDY_TYPE                    	MS analysis
ST:STUDY_SUMMARY                 	Blood was collected from the facial vein of humanized mice immediately prior to
ST:STUDY_SUMMARY                 	euthansia via CO2 inhalation. Blood sat at room temperature for 20 minutes, and
ST:STUDY_SUMMARY                 	then was centrifuged at 12000g for 10 minutes at 4 C. Serum was removed to a new
ST:STUDY_SUMMARY                 	eppendorf tube and immediately placed on ice, and then samples were subsequently
ST:STUDY_SUMMARY                 	stored at - 20 C until the present.
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                    	7
ST:TOTAL_SUBJECTS                	2
#SUBJECT
SU:SUBJECT_TYPE                  	Mouse
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10088
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014424	Treatment Group:plus	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014425	Treatment Group:plus	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014426	Treatment Group:plus	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014427	Treatment Group:plus	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014428	Treatment Group:minus	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014429	Treatment Group:minus	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014430	Treatment Group:minus	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014431	Treatment Group:minus	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014432	Treatment Group:minus	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014433	Treatment Group:minus	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014434	Treatment Group:minus	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014435	Treatment Group:minus	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014436	Treatment Group:plus	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014437	Treatment Group:plus	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014438	Treatment Group:plus	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014439	Treatment Group:plus	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014440	Treatment Group:minus	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014441	Treatment Group:minus	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014442	Treatment Group:minus	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014443	Treatment Group:minus	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014444	Treatment Group:plus	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014445	Treatment Group:plus	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014446	Treatment Group:plus	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014447	Treatment Group:plus	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014448	Treatment Group:OL	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014449	Treatment Group:OL	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014450	Treatment Group:OL	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014451	Treatment Group:OL	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014452	Treatment Group:OL	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014453	Treatment Group:OL	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014454	Treatment Group:NL	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014455	Treatment Group:OL	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014456	Treatment Group:OL	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014457	Treatment Group:OL	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014458	Treatment Group:OL	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014459	Treatment Group:NL	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014460	Treatment Group:NL	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014461	Treatment Group:NL	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014462	Treatment Group:NL	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014463	Treatment Group:NL	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014464	Treatment Group:NL	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014465	Treatment Group:NL	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014466	Treatment Group:NH	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014467	Treatment Group:NH	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014468	Treatment Group:OH	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014469	Treatment Group:OH	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014470	Treatment Group:OH	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014471	Treatment Group:OH	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014472	Treatment Group:OH	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014473	Treatment Group:OH	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014474	Treatment Group:OH	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014475	Treatment Group:OH	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014476	Treatment Group:NH	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014477	Treatment Group:NH	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014478	Treatment Group:NH	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014479	Treatment Group:NH	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014480	Treatment Group:OH	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014481	Treatment Group:OH	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014482	Treatment Group:NH	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014483	Treatment Group:NH	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014484	Treatment Group:NH	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014485	Treatment Group:NH	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014486	Treatment Group:NH	
SUBJECT_SAMPLE_FACTORS           	SU0003960	S00014487	Treatment Group:NH	
SUBJECT_SAMPLE_FACTORS           	SU9999996	S00020131	Treatment Group:Pooled serum	
#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	S00014424	S00014425	S00014426	S00014427	S00014428	S00014429	S00014430	S00014431	S00014432	S00014433	S00014434	S00014435	S00014436	S00014437	S00014438	S00014439	S00014440	S00014441	S00014442	S00014443	S00014444	S00014445	S00014446	S00014447	S00014448	S00014450	S00014452	S00014454	S00014455	S00014457	S00014459	S00014461	S00014463	S00014464	S00014466	S00014468	S00014471	S00014472	S00014474	S00014476	S00014478	S00014480	S00014482	S00014484	S00014486
Factors	Treatment Group:plus	Treatment Group:plus	Treatment Group:plus	Treatment Group:plus	Treatment Group:minus	Treatment Group:minus	Treatment Group:minus	Treatment Group:minus	Treatment Group:minus	Treatment Group:minus	Treatment Group:minus	Treatment Group:minus	Treatment Group:plus	Treatment Group:plus	Treatment Group:plus	Treatment Group:plus	Treatment Group:minus	Treatment Group:minus	Treatment Group:minus	Treatment Group:minus	Treatment Group:plus	Treatment Group:plus	Treatment Group:plus	Treatment Group:plus	Treatment Group:OL	Treatment Group:OL	Treatment Group:OL	Treatment Group:NL	Treatment Group:OL	Treatment Group:OL	Treatment Group:NL	Treatment Group:NL	Treatment Group:NL	Treatment Group:NL	Treatment Group:NH	Treatment Group:OH	Treatment Group:OH	Treatment Group:OH	Treatment Group:OH	Treatment Group:NH	Treatment Group:NH	Treatment Group:OH	Treatment Group:NH	Treatment Group:NH	Treatment Group:NH
2-AMINO-4-METHYLPENTANOIC ACID (LEUCINE)	348226	274481	264852	295753	322637	308670	256104	276345	303523	377959	329199	286577	270814	320437	211523	258361	244192	288448	408323	330814	265798	295692	191452	314612	367882	123028	276710	165035	280267	271149	269306	168027	315385	216658	242450	263211	233304	271272	217780	293500	266636	347944	192030	263109	306990
3-HYDROXY-3-METHYL-GLUTARIC ACID	330618	286267	386117	218582	294430	312813	311556	293067	268487	383607	258206	313645	270855	294547	271491	416992	260848	37441	312742	308234	293608	272347	330592	246922	259758	95909	256870	151635	257062	249670	287529	88848	236344	204698	50419	220866	204443	373468	192312	304072	55129	396674	30083	378968	373387
3-INDOLEACETIC ACID	64193	69871	54339	74831	92901	87015	69905	62810	75402	83084	88664	67329	62148	61011	63357	68083	78933	79354	54087	64542	48184	63273	52842	93456	113480	15983	53410	29134	62560	54223	70344	51033	32088	51577	63128	99820	50564	52133	26720	68075	22299	46931	29981	39751	44945
4-HYDROXYBENZALDEHYDE										487441	301183								135895	309737				291504															372634						
4-METHYL-2-OXOPENTANOATE	4059739	2223392	1938667	1833099	1908782	1979720	1740654	2590090	1687235	1983076	1879862	1315822	3214078	1735699	2155090	2542561	2953719	2078803	1659371	2130915	1695773	2059573	1669771	2130660	2131740	727026	1350197	829174	1406184	2184058	2363198	1305545	1912278	1456787	1731266	2892544	2513797	2108790	1237881	1778160	1340214	2324784	1267311	1399072	1636392
4-PYRIDOXIC ACID	47198	81316	67692	37600	28519	33352	57911	31420	56810	54679	25248	64380	51819	36545	39756	74591	43865	43160	19060	27834	18159	22197	63699	38484	17314	11987	16634	19529	18909	15133	24895	10784	14006	12543	36853	31659	20280	23604	24769	34292	24859	4721	16273	99642	54860
5-OXOPROLINE	1331851	40906	38511	1023162	111518	124754	46571		1374913	1361177	1118314	36768	59986	1270813	1490229	75838		32508	65728	1357124	55004	42761	70872	1928360	1123370	622111		653654	70304	75859	34588	1003797	33462	1026866	1127759	1217563	985599	86808	1657920			1964260	895162	44533	101403
ACONITIC ACID	896852	418169	747477	496675	576221	711015	650433	448153	551948	754278	411459	628930	294020	385446	627483	841700	519427	318525	220742	398720	239279	453490	736725	579195	169168	58653	269111	87256	285533	239696	167582	54104	193746	137906	58365	139198	50440	549194	590840	218828	388573	701510	130279	832502	648945
ADIPIC ACID	34147	50861	48882	29913	34491	45301	42120		37310	44597	36070	43522		29294	46691	43527	30012		33238	44304	36007	17828	38958	40681	35451	22250	38166	32390		41605	29278	31657	39875	29968	28671	23048	29013	43318		44484	44515	52988	35622		58199
ARACHIDIC ACID	239554	152114	140499	166274	295964	339297	287665	404035	432685	167478	221723	249420	323172	216826	225970	221610	223362	204972	224125	235951	136377	273853	188242	279205	419519	204731	776223	134075	364750	678538	337244	440118	329899	449477	209431	397761	252689	331320	655321	288005	580820	450962	545478	281492	370224
CIS-9-PALMITOLEIC ACID	1251955	1277418	1211457	1386430	1410920	1505211	1612152	1564356	1510932	1333028	1625284	1621275	1516294	1600724	1482028	1778972	1718857	1583716	1320525	1456029	1577366	1782683	1764838	2196031	1723139	1228912	1877865	1269524	1343390	1859932	1322063	1811894	1837457	1833652	1455186	2036263	1853027	2024901	1995721	1559036	1922858	1928495	1824408	1909115	2087918
CITRAMALIC ACID	60080	78805	115345	65741	70934	88516	79540	40937	77161	114379	29354	90497	69045	81033	74431	100430	55153	67836	53901	35143	78236	71840	108830	72225	54579	44840	94578	32184	283766	106627	47613	37886	83362	52961	37591	47525	62484	110627	335313	50544	95412	245873	130153	164318	179940
CITRIC ACID	9034989	3818803	6920820	4915261	5515400	6176043	5470071	3202021	4961284	5555091	3521957	5331897	3006467	3319401	5775764	7861231	5130993	4101732	2371259	3419626	3251894	4138811	8585812	5280901	1788329	174296	3260046	597465	3400252	2174684	2266008	258326	2539831	1582494	196262	1693535	591446	6148218	4349669	3076204	3972476	8987253	748976	7342453	7646686
CORTICOSTERONE	348458	440460	219563	307610	236678	358066	485197	289379	227632	266574	102583	358336	276056	372853	661723	352358	599180	493771	239151	157608	526973	429076	142166	226043	134871	19625	13080	59790	68527	43465	64656	29409	99799	17895	93978	60951	297210	41510	159176	82103	69086	174104	63103	241036	166682
CYTIDINE	60877		50258	49488			54714			46543	32653	15322		41738			49232	48837				65047	49886	66986	37831	50754				31690						50215		66668		47706	71390	86553			71277
D-GLUCOSIDE (METHYL BETA-D-GALACTOSIDE)	1272688	1259481	906380	1065728	1148535	1001566	911162	1052333	1221289	846458	1330114	1046487	1152132	873622	1041772	898646	1150254	1052958	926347	1317476	1003174	1169904	809988	953906	1045348	280123	400086	663395	628970	479003	897707	362164	699351	440802	835546	1009468	1079763	441990	277551	695286	343652	386548	365680	232907	340519
D-GLUCURONIC ACID	23008					21783		17438	7412	11998	33803		11056	19750			49037	36538			6580	53826		86745	1849	12373	22933						45905	43561	2367	4166	25087	95731	194395	15297	60666			93470	
EDTA	37665		36876	24709	51108			29861	31637	17234		29628	29107	29870	23599	33400			19470	26437	27542		16658	33393					9473					29814		5096	29135	13585	34164	24424					
ELAIDIC ACID	3728433	4115827	3447989	4154133	4187892	4591439	4779386	4492457	4958544	3663529	4970902	4191216	3914166	4505790	3895893	4433872	4659937	4194931	3416174	3905903	4333844	4843074	4931117	6402046	5097293	2783940	5036311	3130432	3025814	4798069	3432191	3786185	3893088	4066756	3456654	4749712	3681327	4230139	4786978	3934441	4038289	4616499	3626544	3895724	4601421
GLUTAMINE							195105		8328		92444															233352	327306						299187		303803	290354									2289
HIPPURIC ACID	164009	177305	188709	118706	182014	203553	157167	177396	112335	170956	203600	133169	176620	191562	176690	166679	172041	197714	234919	231011	85977	160982	112499	167719	87905	22725	900541	583302	668190	95628	92161	451802	85914	749093	136694	1442389	1544456	1277609	34863	226165	1130479	175761	42311	76820	2016511
ISOLEUCINE	348226	135754	264852	149186	151207	308670	256104	276345	144802	165714	150726	101994	104128	141900	211523	258361	244192	129505	170344	146326	265798	295692	191452	129590	155127	123028	99713	70665	88755	108124	269306	61465	109169	84049	97065	89685	233304	109229	217780	122401	266636	347944	74061	263109	108572
ITACONIC ACID	587133	858597	787919	774149	533279	608335	529509	343124	562765	1120976	317783	464862	532671	522901	609635	889646	585622	543688	429512	417482	537758	675045	1108011	701426	389653	124582	553827	203481	655844	857396	332306	266811	503984	535957	159037	173469	400967	1142213	400212	490838	743888	1178360	321035	737093	1314906
L-ASCORBIC ACID	1000062	1148796	2519260	1461984	1311353	1030462	1576435	1430486	887922	2106246	630384	1265927	1257603	668645	1043781	1487078	1342197	1118787	695431	916996	1029900	873320	1389240	1398043	450615	204785	601537	385503	764812	1502240	347753	286116	754248	695774	214031	553090	463381	875146	577594	727396	1170635	1606460	647988	1332302	1892741
L-HISTIDINE	9668	121355		11481													10943	9215	14071	12032	13434			11226		73342		18495	19687		13882		11864	98582			14134			23130					140712
LINOLEIC ACID	3157016	3449019	3228989	3215523	3677640	3595399	3277963	3734664	3997522	3280456	3972147	3511072	3494452	3966143	3584164	3754405	4261310	4065024	3394190	3648739	4020826	3968275	4086885	4158304	4501846	2952945	4420569	2655027	3462111	4413093	3375343	3981997	3505264	4037372	3307363	4253026	3527302	4261280	3935596	3844082	4010591	4698118	3488017	3716248	3989773
MALATE	2206901	1020331	3193647	1383944	2222623	2182076	3021427	2042858	2122724	3613755	1510631	4173278	1501442	1482230	1476456	3770903	1460249	1623506	855743	1466685	446875	857316	2607580	2072837	570995	565511	926299	739193	2513729	852774	629085	454357		956175	418448	262419	510623	3041063	2105740	1694293	2905615	4123464	729516	2995424	2374477
METHIONINE			2347	18521	15711	3810	10006		2263	10512			30746			6014				3108	7795				7671	2185	7778		32366	5671	1438	26560		22530	29530				28639	22981			24077	10236	
MYRISTIC ACID	265547	256056	229017	261645	332732	316486	338803	366312	290706	278884	325284	329212	365778	337935	321464	348657	376112	389138	248515	298659	306668	367178	365694	446659	476605	391088	501867	403212	422727	564315	429481	568468	488282	530146	400214	610087	688571	562507	613013	489089	567189	556518	658496	538983	534399
N-ACETYL-D-TRYPTOPHAN	219244	286106	359530	199100	259134	273632	300936	220899	350575	426979	341068	350684	204883	209120	305990	662178	265694	222036	139372	164681	141640	185363	266374	206554	186838	76992	110863	65526	254110	128795	166798	70856	106351	105196	131692	132264	114884	160485	155032	205929	147073	242555	136488	278837	202514
N-ACETYL-DL-METHIONINE	187007	139506	227700	120522	323557	191079	197243	170194	173204	293482	190972	202371	185495	182262	163448	205579	192843	92028	90981	139958	108303	170275	177471	166451	101479	32392	66796	36208	116168	118380	167352	53702	57112	80479	84720	71417	103376	110784	94567	133741	83421	260883	67501	194322	160591
N-ACETYL-L-ALANINE	144848	131885	146870	105241	136475	143325	137326		131445	126626	88510	96368	131301	112243	110102	142795	117545	113783	80792	103108	131585	124133	139114	108752	89106	62017	98061	46634	112496	87301	104789	69628	95445	70493	75103	99943	82276	117132	125687	85568	102994	174606	81824	140288	149569
N-ACETYLGLYCINE	56389	56657		49591				53771		34805							11806	54728	52409		63949			45042	48785	36799	49450	17619	59081	52245	46743	42325	63508	39783		45047	42557	53868	66246			70699	44328	11023	53507
N-ACETYLLEUCINE	13304	12954	16786	11507	19586	16123	19903	441820	12939	24174	553571	18560	564660	12375	16176	41556	11384	13486	290167	401397	9314	352923	16055	16304	406416	18770	23218	134197	26928	20340	530925	28732	20079	22080	6617	211544	314213	52401	48512	504421	69321	117121	27865	77763	95963
N-ALPHA-ACETYL-L-ASPARAGINE (M-H)	1975		20467	31966			32250	6891							25123		24394		30725	12109			25588			27135	47382			18404		19712	38455	58659	14816	12725	19821		39479		8462	57601			69821
O-ACETYLSERINE	490796	418106	32622	361228		517616		380817	426698		311173	226826	286548	379402	356971	12009	199112	437007	234842	433975	414683	394854	244263	309791	105604	37439	309519	25950	457468	68705	346853	109680	61526	56891	45796	138899	45088	258152	225553	221850		158905	180258	231701	
PANTOTHENIC ACID	1209776	962920	1575902	928181	946014	926974	876126	888609	704769	1651881	920061	1216281	923882	964536	1228374	1422759	1108774	855196	1003427	1075758	1082727	988649	1327044	867923	887991	118176	352512	576113	389128	360164	754009	231697	271242	264660	828931	924686	733661	596157	338377	1335152	452281	686873	254244	810234	672344
PHENYLACETIC ACID	260005	204936	452908	182352	184287	224676	242235	186886	298916	437382	228012	381563	196900	258271	325882	398899	242681	239611	160052	164400	194101	242703	340525	247831	164967	77051	190843	111489	244211	154369	148427	93281	124065	75903	128591	152853	173136	220269		229093	217483	367493	133853	442453	352009
PYRUVIC ACID	2245229	1165758	4045998	2105457	3209940	2982251	3974259	2077922	3101553	4985759	2456810	4777960	1720144	1671633	2191733	3582962	1835850	1974550	1775212	1243213	1103354	1034114	4185786	2264798	1357800	487210	2478805	868189	2408941	1206374	1592668	476503	2199687	1201816	604944	654199	875816	3597534	2515470	2921602	3867598	4049771	1062971	3774429	4217189
RAFFINOSE	89060	83213	3790		93902	85947	82819	87224	65869	74649	63772	55912	6239	75638	33085	63546	76344	82612	29721	33833	90174	64954	80278	93900	67756	43222	85980	31399	41271	79549	78322	71907	85744	94308	29462	53674	67047	92296	102862	34155	76407	112938	74673	100639	55162
RETINOIC ACID	53674	235975	209672		230641	244814	208429	45140	266785	198063	246188	216128	231427	260352	237075	240424	264016	252952	34244	207619	248665	248776	35965	241912	252987	142437	251042	28315	197244	262309	37490	23364	196496	245468	155110	269663	168677	228688		175663	227581	248070	201269	188859	200747
RIBOFLAVIN (VITAMIN B2)	32011	10741	13692	23517	25340	29357	13719	8764	24894	22701	31649	9571	3387	13170	28849	17643	20692	20966	1522	24980	16041	20242	19137	38352	1978	7616	8428	6600	4936	12293		6392	5773	8116	12453	12234	2629	21234	8477	24766	11060	16651	2897	7751	5529
S-ADENOSYLHOMOCYSTEINE	23122	9090	17632	13115	12002	16929	11371								11166		11512	11266	11574	11765		12331	14046	15454		8191	10184		9519	7566	10397	6918	9188	7530	9827	10001	7689	17330	15724		13070	26002		12471	10762
STACHYOSE (M-H)	28547	115848	38349	20590	22264	26098	28556	24134	24974	215098	26474	59446	20101	28777	37939	39810	21969	34931	27771	41524	97933	24595	57299	45331	26427	14691	41424	23884	29687	34874	27288	18773	18793	27520	18529	16216	22448	58345	65885	35829	89228	188846	20110	247453	32228
STEARIC ACID	1811465	1612826	1668390	870116	2152873	2136382	2285839	2311633	2257048	2121674	2225626	2225895	1468373	2509092	1252649	2445549	1383640	2564827	2540543	2379178	2563702	2681651	2510421	2319476	2877893	2411191	2737111	2715405	2610033	2890973	2993861	2756343	2837958	2909582	2972019	3251877	3349414	3309028	2635813	3471719	3411260	3596751	3253722	3302111	3436632
SUCCINATE	372044	292072	3195902	238797	432762	421940	563005	434981	472155	1384929	419648	2680320	337436	323354	632749	2144849	369430	380455	270954	314464	280143	310331	2412524	391627	236331	604077	676718	318060	689720	458871	402352	282371	490248	480761	243471	270087	390497	774476	857019	529285	1479314	1940567	496975	2058875	2405145
THYMIDINE	477715	381679	490237	358513	395181	374915	453521	254452	229388	339757	249107	278415	283368	255892	341669	318002	346392	416573	354886	381208	739567	531043	677874	463469	430659	120282	263726	200845	339837	346078	210991	181689	317633	154632	189398	370193	173195	410323	262249	241467	233965	376982	189091	188168	293023
TRYPTOPHAN	3611893	4628603	3602876	4174405	4619104	4683310	4514568	3695310	4176277	3802840	4923150	3897904	3205676	4291154	3960587	3779390	5195582	5207611	4108054	3982177	4709239	5085028	3334394	3888147	4330370		2045368	1767368	2685404	2476715	2943601	1272599	3739039	1918252	3142633	3656262	2143205	2705384	1244081	3065195	1622241	2547318	1768052	2034210	2004240
TYROSINE	685377	719202	300266	780746	833072	737244	646661	721939	746227	552708	663861	324337	546431	987638	622814	336371	624873	733440	824472	704846	754685	989795	326852	667387	889710	215375	461067	454098	572420	484232	405036	314927	691099	329068	405434	483205	511650	464719	223043	615546	225440	304627	352136	214188	211676
URIC ACID	6087991	6496486	6744126	6677125	7243081	7964002	5060435	6718953	6873571	5063699	7140736	6493374	6132039	5614129	4556423	6056355	6704788	7900911	3134486	3341018	6355650	6148410	5147628	7218493	6521721	3442071	6734766	3260763	3893903	3014320	5537372	6344410	8543764	5241461	5142986	4235047	4674695	6398897	6763	5993938	5747679	7783363	2656893	8012489	7328346
URIDINE (M-H)	1314388	932617	1484351	1052173	1166915	1061689	996499	1242257	941228	1451548	618604	1565167	942435	1111596	814508	1370647	1209781	1132466	651873	856453	1215556	1254615	1243457	1262278	784550	732059	1205200	412661	1003168	563909	842299	1075858	1956053	926770	746351	702484	800995	1461393	1673064	838661	1624018	2232097	716232	1793400	1870118
URSODIOL-2 WATER	84123	66023	117013	73255	27755	21971		19129	123439	53709	25066	129768	133265	74063	142343	153778	77987	306161	80112	172130		97212	77991	135250											34645		50921			64053	24448				
VALINE	93264	92147	92816		110243	99162	91848	86627	89638	106773	96871	81858	79904	94908	67780		78254	87590	13512	85223	84202	90276	58332	85161	107223	45565	75542	52118	95734	84704	77712	49116		62549	8034	70688		80270		88075	69523	79644	58193	64632	70940
XANTHINE	479213	462059	475614	41360	382371	503646	265703	275463	338842	531344	430818	684530	243786	296564	313392	497021	396649	637791	336817	484370	601918	1116333	604426	42812	491600		448491		540202	132985	513972	33599	506085	378704	32508			259789	1855240	709794	340729	230431		336705	32766
XANTHOSINE	196945	49948	215596	143835	77710	186524	82460	63015	89757	95474	101111	155399	66575	60117	63164	175722	78020	64269	24775	37985	63831	81359	137924	151405	88522	26998	96045	25078	78332	27231	36287	38431	87196	31902	60154	47634	60243	132131	260519	69414	132052	138420	49268	278944	83054
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
2-AMINO-4-METHYLPENTANOIC ACID (LEUCINE)	131.0946	1.581		6106
3-HYDROXY-3-METHYL-GLUTARIC ACID	162.0522	1.592		1662
3-INDOLEACETIC ACID	175.0628	6.824		802
4-HYDROXYBENZALDEHYDE	122.036	4.907		126
4-METHYL-2-OXOPENTANOATE	130.0634	4.746		70
4-PYRIDOXIC ACID	183.0528	1.857		6723
5-OXOPROLINE	129.0425	1.23		7405
ACONITIC ACID	174.0165	1.112		444212
ADIPIC ACID	146.0571	3.53		196
ARACHIDIC ACID	312.3032	23.55		10467
CIS-9-PALMITOLEIC ACID	254.2252	22.549		445638
CITRAMALIC ACID	148.037	1.374		441696
CITRIC ACID	192.0271	0.985		311
CORTICOSTERONE	346.2148	15.341		5753
CYTIDINE	243.0847	0.852		6175
D-GLUCOSIDE (METHYL BETA-D-GALACTOSIDE)	194.0786	0.874		94214
D-GLUCURONIC ACID	194.041	0.871		94715
EDTA	292.0917	0.815		6049
ELAIDIC ACID	282.2563	22.89		637517
GLUTAMINE	146.0681	0.663		5961
HIPPURIC ACID	179.0579	4.768		464
ISOLEUCINE	131.0934	1.522		6306
ITACONIC ACID	130.0268	0.953		811
L-ASCORBIC ACID	176.0319	1.298		54670067
L-HISTIDINE	155.0682	0.746		6274
LINOLEIC ACID	280.2408	22.687		5280450
MALATE	134.0216	0.863		222656
METHIONINE	149.05	0.938		6137
MYRISTIC ACID	228.2093	22.414		11005
N-ACETYL-D-TRYPTOPHAN	246.1005	7.898		439917
N-ACETYL-DL-METHIONINE	191.0609	4.032		448580
N-ACETYL-L-ALANINE	131.0581	1.479		88064
N-ACETYLGLYCINE	117.0415	0.921		1097
N-ACETYLLEUCINE	173.105	7.293		75619
N-ALPHA-ACETYL-L-ASPARAGINE (M-H)	174.0625	0.763		99715
O-ACETYLSERINE	147.052	0.855		99478
PANTOTHENIC ACID	219.1108	3.241		6613
PHENYLACETIC ACID	136.0522	3.777		999
PYRUVIC ACID	88.0157	0.883		1060
RAFFINOSE	504.1675	0.711		439242
RETINOIC ACID	300.2062	22.533		444795
RIBOFLAVIN (VITAMIN B2)	376.1397	7.558		493570
S-ADENOSYLHOMOCYSTEINE	384.1189	1.425		439155
STACHYOSE (M-H)	666.2207	0.752		439531
STEARIC ACID	284.2721	23.172		5281
SUCCINATE	118.0271	1.292		1110
THYMIDINE	242.0904	2.716		5789
TRYPTOPHAN	204.0892	3.554		6305
TYROSINE	181.0733	1.301		6057
URIC ACID	168.0286	0.998		1175
URIDINE (M-H)	244.0692	1.327		6029
URSODIOL-2 WATER	392.2918	21.656		31401
VALINE	117.0784	0.887		6287
XANTHINE	152.0334	1.267		1188
XANTHOSINE	284.0758	2.25		64959
METABOLITES_END
#END