#METABOLOMICS WORKBENCH araskind_20170619_125642 DATATRACK_ID:1010 STUDY_ID:ST000711 ANALYSIS_ID:AN001110 PROJECT_ID:PR000508
VERSION             	1
CREATED_ON             	July 2, 2017, 12:24 pm
#PROJECT
PR:PROJECT_TITLE                 	NTM microbial ecology
PR:PROJECT_TYPE                  	MS analysis
PR:PROJECT_SUMMARY               	Microbial ecology of NTM in CF sputum
PR:INSTITUTE                     	University of Michigan
PR:DEPARTMENT                    	Pediatrics
PR:LABORATORY                    	Caverly Lab
PR:LAST_NAME                     	Caverly
PR:FIRST_NAME                    	Lindsay
PR:ADDRESS                       	Ann Arbor, MI
PR:EMAIL                         	caverlyl@med.umich.edu
PR:PHONE                         	303-587-1406
#STUDY
ST:STUDY_TITLE                   	Microbial ecology of nontuberculous mycobacteria (NTM) in cystic fibrosis (CF)
ST:STUDY_TITLE                   	sputum
ST:STUDY_TYPE                    	MS analysis
ST:STUDY_SUMMARY                 	These are sputum samples collected from 8 individuals with cystic fibrosis
ST:STUDY_SUMMARY                 	during the course of routine clinical care. They were initially stored at 4C for
ST:STUDY_SUMMARY                 	up to 24 hours then stored at -80C. No processing has been done to the sputum
ST:STUDY_SUMMARY                 	prior to freezing. For each individual there are sputum samples collected both
ST:STUDY_SUMMARY                 	before and after the individual had his or her first positive sputum culture for
ST:STUDY_SUMMARY                 	nontuberculous mycobacteria (NTM). The individuals experienced different
ST:STUDY_SUMMARY                 	clinical courses after their infection.
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                    	2
ST:TOTAL_SUBJECTS                	8
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	SU0014659	S00022345	M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes	
SUBJECT_SAMPLE_FACTORS           	SU0014659	S00022346	M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes	
SUBJECT_SAMPLE_FACTORS           	SU0014659	S00022347	M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes	
SUBJECT_SAMPLE_FACTORS           	SU0014659	S00022348	M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:no	
SUBJECT_SAMPLE_FACTORS           	SU0014660	S00022349	M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes	
SUBJECT_SAMPLE_FACTORS           	SU0014660	S00022350	M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:no	
SUBJECT_SAMPLE_FACTORS           	SU0014661	S00022351	M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes	
SUBJECT_SAMPLE_FACTORS           	SU0014661	S00022352	M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes	
SUBJECT_SAMPLE_FACTORS           	SU0014661	S00022353	M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:no	
SUBJECT_SAMPLE_FACTORS           	SU0014662	S00022354	M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes	
SUBJECT_SAMPLE_FACTORS           	SU0014662	S00022355	M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes	
SUBJECT_SAMPLE_FACTORS           	SU0014662	S00022356	M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:no	
SUBJECT_SAMPLE_FACTORS           	SU0014662	S00022357	M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:no	
SUBJECT_SAMPLE_FACTORS           	SU0014663	S00022358	M. abscessus:yes | NTM pulmonary disease:yes | pre-infection sample:yes	
SUBJECT_SAMPLE_FACTORS           	SU0014663	S00022359	M. abscessus:yes | NTM pulmonary disease:yes | pre-infection sample:yes	
SUBJECT_SAMPLE_FACTORS           	SU0014663	S00022360	M. abscessus:yes | NTM pulmonary disease:yes | pre-infection sample:yes	
SUBJECT_SAMPLE_FACTORS           	SU0014663	S00022361	M. abscessus:yes | NTM pulmonary disease:yes | pre-infection sample:no	
SUBJECT_SAMPLE_FACTORS           	SU0014663	S00022362	M. abscessus:yes | NTM pulmonary disease:yes | pre-infection sample:no	
SUBJECT_SAMPLE_FACTORS           	SU0014664	S00022363	M. abscessus:no | NTM pulmonary disease:no | pre-infection sample:yes	
SUBJECT_SAMPLE_FACTORS           	SU0014664	S00022364	M. abscessus:no | NTM pulmonary disease:no | pre-infection sample:no	
SUBJECT_SAMPLE_FACTORS           	SU0014665	S00022365	M. abscessus:no | NTM pulmonary disease:no | pre-infection sample:yes	
SUBJECT_SAMPLE_FACTORS           	SU0014665	S00022366	M. abscessus:no | NTM pulmonary disease:no | pre-infection sample:no	
SUBJECT_SAMPLE_FACTORS           	SU0014666	S00022367	M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes	
SUBJECT_SAMPLE_FACTORS           	SU0014666	S00022368	M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:no	
#COLLECTION
CO:COLLECTION_SUMMARY             	-
#TREATMENT
TR:TREATMENT_SUMMARY              	-
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY             	-
SP:SAMPLEPREP_PROTOCOL_FILENAME   	A003 - Untargeted Metabolomics.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Agilent
CH:COLUMN_NAME                   	Waters Acquity HSS T3 (50 x 2.1mm, 1.8um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:ANALYSIS_PROTOCOL_FILE        	A003 - Untargeted Metabolomics.pdf
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Agilent 6530 QTOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	peak area
MS_METABOLITE_DATA_START
Samples	S00022345	S00022346	S00022347	S00022348	S00022349	S00022350	S00022351	S00022352	S00022353	S00022354	S00022355	S00022356	S00022357	S00022358	S00022359	S00022360	S00022361	S00022362	S00022363	S00022364	S00022365	S00022366	S00022367	S00022368
Factors	M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes	M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes	M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes	M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:no	M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes	M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:no	M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes	M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes	M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:no	M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes	M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes	M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:no	M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:no	M. abscessus:yes | NTM pulmonary disease:yes | pre-infection sample:yes	M. abscessus:yes | NTM pulmonary disease:yes | pre-infection sample:yes	M. abscessus:yes | NTM pulmonary disease:yes | pre-infection sample:yes	M. abscessus:yes | NTM pulmonary disease:yes | pre-infection sample:no	M. abscessus:yes | NTM pulmonary disease:yes | pre-infection sample:no	M. abscessus:no | NTM pulmonary disease:no | pre-infection sample:yes	M. abscessus:no | NTM pulmonary disease:no | pre-infection sample:no	M. abscessus:no | NTM pulmonary disease:no | pre-infection sample:yes	M. abscessus:no | NTM pulmonary disease:no | pre-infection sample:no	M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes	M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:no
1-HYDROXY-2-NAPHTHOIC ACID (M-H)-	56622	247265			54111			6955																7926
1-METHYLURIC ACID (M-H)-	59954	6724	35376	58771		18382	22670	21789		1176	70166					3422		1411					73617	7993
10-HYDROXYDECANOIC ACID (M-H)-										3522						2259				4974			6060	
16:0 LYSO PC (M+CL)-	19111										21445	33006						1491						
16:0-18:0 PC (M+CL)-					48813	36807	54419		14622	31527		50200	8745		38038			25363		36215	31914			
18:0 LYSO-PE (M-H)-	263606	52608	205232	172237	144186	126297	141301	173898	41286	790031	40119	384295	61508	882145	141260	90951	383262	71771	870661	36868	122429	18309	113315	152243
2'-DEOXYGUANOSINE #2 (M-H)-			772663							69005				135026		145515								
2'-DEOXYINOSINE (M+CL)-	118800	56214	323556	235363	14532	1857				22677				60761		89991	38403	30321				23184		8093
2'-DEOXYINOSINE (M-H)-	1421877	1020998	3056496	5431797	63102		93927			349637	129425	158523		727307	995046	989325	511516	420833		25110		98812		402718
2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)-	58663	91066	40573	219560	217366	353975	211646	242664	157236	86551	125243	164690	169556	113479	109192	135196	83280	69401	159825	158433	245020	114432	159334	260775
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (M-H)-			3647	7953	18553			9039		2997			1519		3924		3979	3010			4332			
2-METHYLMALEIC ACID #2 (M-H)-		185590																		13517			11478	
2-METHYLMALEIC ACID (M-H)-	53534		68285	651008	5846	13504	42190			157888	71773			19616		60917	31716		1254		20384	8723	42139	12934
3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)-	137541	97769	162303	261839	220841	238689	355658	231854	247753	208404	142534	156799	179014	110362	119951	160722	91738	90112	100292	169608	234398	58529	159021	413936
3-METHOXY-4-HYDROXYMANDELIC ACID (M-H)-													3649											
3-METHYL-2-OXOPENTANOIC ACID (M-H)-	219876	463486	249702	186446	368441	212375	892818	808734	844280	612029	359900	415019	296218	583594	771330	529462	588824	333685	231595	2654683	607667	287790	686517	553807
3-METHYLXANTHINE (M-H)-	5796			2268	4878	2108					15837					2720			8685				1411	2265
3-PHOSPHOGLYCERIC ACID (M-H)-	4202								8435												88176		108648	
3-SULFINO-L-ALANINE (M-H)-									2078			2718		9345										
4-ACETAMINOPHEN SULFATE (M-H)-					114945		357467	1150860												15676				293861
4-COUMARIC ACID (M-H)-											27571		27913							16412				
4-HYDROXYBENZOIC ACID (M-H)-	6680	9574	12927	6076		2899		3109	9422		9078	46125	6025	8982	15341	8619	12960	8952			2655	27999		
4-HYDROXYPHENYLACETIC ACID (M-H)-	3258	6236	44010		35160	32550	2776	24589		2063	55731	7993	10948	175819	89140	90291	52379	19712	5005		59639			
5-HYDROXYTRYPTOPHAN (M-H)-	41261		17610			43881	100980	41529			63319	1570	11742	28281	41054	31450	50084	44312			59989		82434	1971
ACETAMINOPHEN (TN TYLENOL) (M-H)-					4614			59470	4851											19013				265545
ARACHIDIC ACID (M-H)-	95813	53626	55230	112660	289153	411405	102017	74403	104200	246490	162037	204980	193101	98835	143623	153214	78349	102747	276995	144977	225216	16220	161336	298425
ARACHIDONIC ACID (M-H)-	4661670	4584753	3260732	8843068	3320943	6638154	7837693	6022907	5778324	3940902	4018687	3935236	4001588	4726364	6113837	2671086	3927701	2061907	3379835	2625370	14000000	2181031	4312401	7631894
ASPARTIC ACID (M-H)-	49718	27042	25391	33289	56227	56598	41620	61264	25758	25574	18371	24138	4325	29177	43641	27808	93627	93744		16457	54268		14482	44637
AZELAIC ACID (M-H)-	50039	16425	26818	21005	32991	29136	24595	39601	44248	62667	49803	42510	49807	21934	38428	39710	18352	30275	73671	67566	109336	42100	88354	55912
BEHENIC ACID (M-H)-	81251	51379	40429	100150	377590	334854	92178	61590	111536	179348	62273	71974	112662	96538	140544	159124	76619	127067	207120	142488	176798	9296	129684	206445
BENZOIC ACID #2 (M-H)-												21882										2764		58260
BILIVERDIN (M-H)-		1599		5142	2595		3006	5316						3377	4146	1735		4078						
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (M+CL)-				3967		5304	3033		1767			2654		3206			1964		3414		8399		2384	
CHOLIC ACID (M+CL)-	3198	1172							1768										4614		4787		2428	15005
CHOLIC ACID (M-H)-	89657	39055	15173	27527		24581	33456	13256	58588								18401		136094		125107		71285	336136
CIS-11-EICOSENOIC ACID (M-H)-	188457	132215	128923	379150	511251	1195888	587970	397994	375200	445492	428876	676596	305658	227351	388825	272483	249069	277907	1624412	409060	1881960	46012	427440	811903
CITRULLINE (M-H)-		31947					67311	156896	12656	9006		21275		32615	53243						40188			15267
CORTISOL (M+CL)-				2175				38196	5567		3556	7407	5440		6804	5122	5889	2267		3255	6122		5335	
CORTISONE (M+CL)-	5401				7156		4307	4639	12594	6738	14162	8870	13559	7478	13150	12645	12788	5816	9728	12656	12326	2512	3512	7871
D-GLUCOSE 6-PHOSPHATE (M-H)-											1798	1436							1366		22016	31184		
DECANOIC ACID (M-H)-				2802								7027					3404	4758					3571	
DEHYDROASCORBIC ACID (M+CL)-		7804		22366	3848		9455			14044	8014				7093	6558	6648	5315			18754	60354	27661	4927
DEOXYCHOLIC ACID (M+CL)-	4087																		5704		3937		3606	6789
DEOXYCHOLIC ACID (M-H)-	72317																		139174		84987		57818	78531
DETHIOBIOTIN (2M-H)-	47086	127481	53676		56204	71318	101761	224052	132389	96764	84017	86916	94326	128920	177971	83339	142325	72084	27578	40784			83818	77365
DOCOSAHEXAENOIC ACID (M-H)-	491712	776346	396946	1201661	521336	992949	665185	534299	510985	471732	388548	478767	676557	341922	324120	139057	184271	105135	264641	310356	1185994	184510	478912	1027570
EPIBRASSINOLIDE [ISTD] (M+CL)-	39500	44018	34634	40784	37137	42141	41095	44090	38530	39578	40449	39120	36798	34382	39288	33875	34409	35702	32428	33957	40007	38435	41138	37477
ERUCIC ACID (M-H)-	194735	163287	147322	277959	302288	611040	356682	288326	309512	781747	449587	514712	255978	239990	311579	220221	201586	45273	416699	393061	445196	65484	424722	462837
FLAVIN ADENINE DINUCLEOTIDE (M-H)-	27604	78254	22810	47644	31378	39712	76608	120940	101783	60290	49238	55644	23885	58260	76207	32081	50502	38572		20061	74881	3202	46076	62610
GENTISURIC ACID (2M-H)-	12716	100595	32129	24661					7020	7270				13201	17140	12822	5496	10945						40827
GLUCONIC ACID (M-H)-	70581	80297	57718	89525	73993	19164	15154	78597	16170	9210			17090	241257	387242	203283	1732104	366853		13455	60124	49391	12594	6061
GLUCOSE (M+CL)-	283699	264047	118409	507115	831483	234684	120793	1445321	480619		134542	923189	832121	114443	145640			113251	116647	95924	110826	324432	209554	848204
GLUCURONIC ACID (M-H)-	5062		3373	5707	2201					4910	3280	1463	1530	2788	10402	10702	37030	30391		10470				
GLUTAMIC ACID (M-H)-	167214	69109	76114	74730	263488	193695	101448	222522	32421	29850	25241	59247	17388	91090	124977	88000	450554	245048			132247	322642	84046	52387
GLUTARIC ACID (M-H)-	56854		59769	31751	32485	32235	50086	27865		76219	82607	95382	54561	79889	115131	67283	93306	57278	34792	4093		16679	48868	24763
GLUTATHIONE (OXIDIZED) (M-H)-	3724	6904	10357	10850	5497														1653				31036	
GLYCINE (M-H)-	6021	16641		8081		5701	15808	13202	7650	3930		3488			8019						7614		6427	7694
GLYCOCHOLIC ACID (2M-H)-																								931832
GLYCOCHOLIC ACID (M-H)-	6109	31339		23283		78854	86924	95709	52611	10861	18115	25098	6250	27016	48210	26012	19736	11269	26361	170782	119645	8571	36849	7545196
GLYCOLITHOCHOLIC ACID (M-H)-																								55392
HEPTADECANOIC ACID (M-H)-	136412	53370	79511	82584	167703	155400	49497	45048	49772	58333	84590	81366	100889	72264	94323	87518	76029	81785	176912	96206	74791	44420	68066	117970
HEXACOSANOIC ACID (M-H)-	15427	6914	14006	11865	26331	31692	6367	3496	6850	15852	13755	13328	13962	9339	14184	15771	10168	18552	32531	11579	12534	2730	8330	10800
HOMOVANILLIC ACID (2M-H)-	18102	15234	20664	16479	20058	21074	17515	19713	20976	24564	29601	27185	25334	22858	26276	24969	22892	25479	10849	14976	28998	13508	23584	15221
HYODEOXYCHOLIC ACID (M-H)-	467528	148329	759819	387623	111737	360723	353985	186571	226283	144598	499853	153706	74901	517617	394057	278278	769527	359469	345432	665594	245556	465444	131592	895196
IBUPROFEN CARBOXYLIC ACID (M-H)-		7900					2898	10946				1336	6256											2199
INDOLE-3-ACETIC ACID (M-H)-		2667	3640		6908		1752	1052			7899		3325	44012	25975	20950	12557				8622			
INOSINE (M-H)-	107165	500050	458537	1035367	205843	252101	306786	36506		295240	502375	15267		398326	282034	292816	218272					85571	302910	7159
INOSINE 5'-DIPHOSPHATE (M-H)+[-H2O]	1478	1223				1493									1420						1284			1076
KYNURENIC ACID (M-H)-	14102	12877	34894		1570					2834	1384		3114	72531	71953	60916	79276	64535		37756				1078
KYNURENINE (M-H)-	7962	43238	32090	6557	1431	2117	33253	14825		8769	6603	9483	3594	12630	21493	13078	15696	12842			17729	3222	24857	13016
L-ARGININE (M-H)-	8287	26165		7103	9493	10541	13462	22484	7673	7084	10070	11143		9602	11365	9890	15187	9992	2859	1522	28925	2765	14768	17402
L-HISTIDINE (M-H)-	179658	378565	89007	386561	93957	392263	552172	522896	347630	290801	252450	306750	104542	205045	373875	197748	268802	314930	42313	66309	669350	11567	390835	341032
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-	219871	157106	219021	124021	290290	238461	163942	36849	4024	207678	227704	23280	208049	236604	85069	229253	209113	381210	301208	245978	206333	372855	235704	148561
L-[15N]ANTHRANILIC ACID [ISTD] (M-H)-	20424	11544	19707	9439	37518	22778	13692	9328	8511	15536	19544	13839	7839	21053	17140	19365	19166	41064	17994	9302	17147	63106	16571	
LAURIC ACID (M-H)-	59134	72234	105212	16833	27395	24217	55793	34039	61964	42090	35420	39855	24320	42049	50668	30542	46401	33552	55211	22949	24138	17265	91585	65117
LEUKOTRIENE B4 (M-H)-	6279			39498	20409	25105					14814					5511		5934		4150			14377	
LIGNOCERIC ACID (M-H)-	39578	22893	38177	31570	86532	97909	28474	27556	34361	67801	44966	45353	58087	41303	48887	59879	44725	46910	70271	52261	42794	11406	30511	44207
LINOLEIC ACID (M-H)-	1125602	514795	720846	1186310	1464564	2010605	1024019	1264922	875775	516077	919958	1093456	4506865	1319939	2143491	1100091	1125424	888585	928812	749078	1326626	506713	979330	3847548
LYSINE (M-H)-	74489	216082	41134	313874	35582	150805	278323	405460	283654	164706	129869	205299	72635	104590	218865	100530	135454	107251	7808	54233	310103	12721	162546	268050
M-HYDROXYMANDELIC ACID (M-H)-											19196	14520	16493	11929	21178				3982	1276				
MANNITOL (M-H)-				3499					2882	15847		8591								24890				
MYRISTIC ACID (M-H)-	258309	136262	180767	136273	136177	129282	91273	146264	110515	99943	121916	158609	176859	165196	236213	143450	169438	157313	154716	118973	127479	131928	124672	490439
MYRISTOLEIC ACID (M-H)-	20356	5591	11673	13803	14524	17329	8921	14860	7038	3784	3903	5458	6883	21695	28082	9183	22411	11257	12407	8138	14730		6380	53300
N-ACETYL-D-TRYPTOPHAN (M-H)-	3460	1278	4333	10130	2556	4419	4719	17829	9070		6785	23704	24358	2322	4897	5064			3060		7303		5721	3710
N-ACETYL-DL-METHIONINE (M-H)-	133061	117656	187579	221304	134862	258972	400173	834758	236927	303420	151577	67679	198311	352671	457953	205480	328296	323501	137132	169206	713889	211061	262575	640898
N-ACETYL-L-CYSTEINE (M-H)-	10684		4044								1382			20540	16007	13419	1546							
N-ACETYL-L-LEUCINE (M-H)-	75225	48687	126104	92005	34751	18198	99014	46213	58619	7999	13370	20565	43206	58168	81098	51721	43221	50893	22955	43116	19368		8083	10922
N-ACETYL-L-PHENYLALANINE (M-H)-	37970	21465	55808	43940	29892	13399	42536	72342	42277	8812	18420	44951	97042	20124	22839	17408	12196	16737	31273	13347	22970		9148	12721
N-ACETYLNEURAMINIC ACID (M-H)-	36507		6877	1934	557317	87435	23966	12611			40996			33641		29575	75284	5849			101833	22263	75635	
N-OLEOYLGLYCINE (M-H)-					1994		2132			1917						1110			2340	1856				
NERVONIC ACID (M-H)-	321228	394217	209430	741911	1146443	2040779	1302396	808394	1335268	2757762	1099903	1251739	784670	984090	1331791	1100506	733640	1097728	1673852	1755164	2088887	33635	1287254	1370377
NICOTINAMIDE HYPOXANTHINE DINUCLEOTIDE (M-H)-	2338					1293	6488	6673	5265	2287	5674	6280	1642	2283			1932	2557	1086		1460			
OLEIC ACID (M-H)-	4018267	1344566	2102552	6900543	6176787	8290346	4641672	2508649	2555524	1992015	2652800	3363638	3621767	3689403	5433140	2539013	2609562	2887110	5094622	2743801	6271283	845259	3051620	12700000
OMEGA-HYDROXYDODECANOIC ACID (M-H)-	2513				3861	2727	2504	2191	15491	6206	16831	12506	2169			6570		3193	3962	2342	4430	2510	24725	10049
ORNITHINE (M-H)-	36995	73940	21083	57124	17996	45354	85998	105446	68301	47587	41167	43716	30000	46514	70113	38816	43557		6616	10102	56630	4228	32068	61977
OXALIC ACID (M-H)-					1059				38391				14782			1548			54811					208146
OXALOACETIC ACID (M-H)-[-H2O]	566167	539944	503362	390971	565369	588849	477342	374982	487735	537315	518478	497922	545237	603296	497163	553836	573478	725447	601097	501541	511099	520579	599101	546407
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M-H)-							447147	553955	28777															
PALMITIC ACID (M-H)-	1734045	464123	718038	1035550	2023113	2562988	641214	459064	527240	464094	957400	1116374	2128581	951006	1518384	879837	761198	1141946	1947493	882384	1342831	626701	918571	3191951
PALMITOLEIC ACID (M-H)-	1159752	205763	541977	508855	649369	719603	375690	296189	303424	62157	184797	177720	224273	604635	876705	382963	632219	540714	499128	381872	355410	81556	230448	572891
PANTOTHENIC ACID (M+CL)-	68187	39123	127003	39264	14883	21885	12813	33687	18036	34447	25801	34592	32423	35095	33289	36073	36397	40156	12644	38732	40037	12000	18594	24935
PANTOTHENIC ACID (M-H)-	445747	330220	760230	417648	65539	118265	76374	325803	123456	208469	134824	209805	196908	191259	239082	185955	193564	202853	76750	260871	320002	63772		
PHENYLALANINE (M-H)-	3132412	2660114	3012826	3987349	2100451	5723675	8429428	1452000		5931335	5552742	439297	1603169	4351453	526278	4221908	5296394	4601237	296648	137649	10100000	3269179	6935297	2375261
PHENYLPYRUVIC ACID (M-H)-	11871		28312	16328	32168	19754	45933	32402	55861			23232	49675	72632	79576	54400	77473	46295	77026	390145				
PHTHALIC ACID (M-H)-	35129	47739	30036	34036	20838	41104	27939	96094	52593	47664	48915	68271	35342	29963	48801	37852	25617	28591	20926	61755	30364	53089	27079	117788
PHYTANIC ACID (M-H)-	6091	5667	6888							14145	13562						5764					3859		29442
PIMELIC ACID (M-H)-					2961				3111				2983							7332				4493
PROCOLLAGEN 5-HYDROXY-L-LYSINE (M-H)-			1277	1693								1085												
PROSTAGLANDIN E2 (M+CL)-				1734								7538												
PROSTAGLANDIN E2 (M+CL)-[-H2O]		28333			28027	2286	64792	204651	28370					86662	221148	44286	65016	31524		19044	96952	13016	183326	81915
PROSTAGLANDIN E2 (M-H)-	17413	22184	18841	45323	9043		41483	22867	40651	12590	11164	13535	20636	21423	36441	15414	14221	10645	9438	19226	23746	5898	10726	21573
PROSTAGLANDIN E2 (M-H)-[-H2O]							1478																	
RIBOSE 5-PHOSPHATE (M-H)-																		17510						
SALICYLATE #2 (M-H)-	121191	75720	133820	20951	53788				10237			124119							300203	40516	5462			
SEBACIC ACID (M-H)-	6623	3139	6249	2741	6022	5828	2510	2492	4328	4958	4025	1806	8412	2572		5472	2442	7098	9130	5741	8544	599827	8704	12067
SERINE (M-H)-	7838	28549		21630	5599	15306	30410	45292	34172	18780	6791	18384		11627	19041	10658	17616	14841	2249	5790	16054		21414	34540
STACHYOSE (M+CL)-	10688	287559	9815	104929	103722	92055	276646	849066	300973	167431	177824	710979	871807	118675	211632	132902	168023	183276	158007	131710	183939		249502	156103
STEARIC ACID (M-H)-	1572144	1200900	1137543	1440864	3397018	7480716	1502186	1309392	1319947	1389793	1979142	2382249	1408958	1381295	2143357	1628365	1432488	1736735	4838078	1512917	3495629	907493	2014315	3370044
SUBERIC ACID (M-H)-	9220		7398	8371	14366	7700	6774	8737	12417	10530	9187	11792	7181		10932	7921			11816	13355	10842	12391	15471	10752
TAURINE (M-H)-	155829	299863	75841	323224	147277	299634	438547	552366	300240	249333	258743	297721	67986	222606	397286	208711	339181	266476	20287	59381	530972	14824	450113	189365
THEOPHYLLINE (M-H)-	42418	23367	35733	17254		38965	27287	87925	63060	24681	37417		5392						16786	76234			18356	5010
THYMIDINE (M+CL)-	902143	204587	2247625	524994	65552	26703				28433	18220		99854	47193	35363	138398	24567	74885				64106		145792
THYMIDINE (M-H)-	632451	186420	1038850	554104	32919	21603				26881	22614		83449	50873	63369	123570	13832	38219				6156		226098
THYMINE (M-H)-	875871	1031402	1403203	1343538	268511	420121	78799	19799		478563	250038	17877	13238	653960	328212	834460	575651	465669			256729	47020	134975	371655
THYROTROPIN RELEASING HORMONE (M+CL)-		6757		2792			6202	58600	68430			54356	59891	4318		2832	11887	1973	50728	13492			4581	57114
TRICOSANOIC ACID (M-H)-	14898	11457	8373	18854	66896	43268	14557	12261	14918	25646	18512	17282	36079	13526	21446	27620	13166	16713	20253	19528	16925	1267	18223	17550
TRIDECANOIC ACID (M-H)-	7502	4855	7459	6329	7789	7111	8098	8790	2681		3547	7645	8936	7437	4395	5376	7530	6848	6699	4762	9439	6778	5294	10232
TRYPTOPHAN (2M-H)-		283828		151771		242399	600573	526137	7705	390471	297385	30306	295285	204937	173363	168295	270453		24268	104445	842349	162656	365851	543144
TRYPTOPHAN (M-H)-	1015415	2284608	1203612	1546264	624663	2140212	3793880	1404139	396011	2866554	2351712	401966	2133048	1926177	1147666	1664820	2248151	1691914	510091	1186381	4875992	1584264	2683058	3418192
URIDINE-5-MONOPHOSPHATE (M-H)-		25723			52789	39889	121749	8989		45603		9448						4040		7035	35477	30475	45022	52477
XANTHOSINE (M-H)-	544629	564504	589185	232575	137485	229496	382421	239343	6602	497278	227397	237943	347558	415379	487924	378313	421142	340677	87633	161688	517524	167124	563137	288881
XANTHOSINE 5'-PHOSPHATE (M-H)-	5009			63426			32070	105415		31024	18228		77543	94073	251373	99990	278726	89496		621039		2352		
ZEATIN [ISTD] (M+CL)-	32394	12534	32578	4419	89827	34766	11446	7873	12651	23482	25953	20874	26179	29207	14879	30535	25416	76799	130124	52574	16976	210396	29381	5755
ZEATIN [ISTD] (M-H)-	38226	22959	33879	12058	97746	42670	20759	17907	25529	32535	34840	33151	34392	35113	24935	38362	35249	61798	116925	51694	26876	171284	35651	17887
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	moverz_quant	ri	ri_type	pubchem_id	inchi_key	kegg_id	other_id	other_id_type
1-HYDROXY-2-NAPHTHOIC ACID (M-H)-	188.0472	15.74		6844
1-METHYLURIC ACID (M-H)-	182.0431	2.23		69726
10-HYDROXYDECANOIC ACID (M-H)-	188.1407	13.54		6991989
16:0 LYSO PC (M+CL)-	495.3365	22.36		460602
16:0-18:0 PC (M+CL)-	761.5797	25.5		18631368
18:0 LYSO-PE (M-H)-	481.3164	22.69		9547068
2'-DEOXYGUANOSINE #2 (M-H)-	267.0962	2.11		187790
2'-DEOXYINOSINE (M+CL)-	252.0876	2.13		65058
2'-DEOXYINOSINE (M-H)-	252.0872	2.1		65058
2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)-	118.0626	3.43		853180
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (M-H)-	150.0352	3.31		11427
2-METHYLMALEIC ACID #2 (M-H)-	130.0269	2.33		643798
2-METHYLMALEIC ACID (M-H)-	130.0266	1.84		643798
3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)-	182.0575	3.81		440177
3-METHOXY-4-HYDROXYMANDELIC ACID (M-H)-	198.0557	2.01		736172
3-METHYL-2-OXOPENTANOIC ACID (M-H)-	130.0625	4.23		440877
3-METHYLXANTHINE (M-H)-	166.0459	2.37		70639
3-PHOSPHOGLYCERIC ACID (M-H)-	185.9935	0.79		439183
3-SULFINO-L-ALANINE (M-H)-	153.0092	0.73		109
4-ACETAMINOPHEN SULFATE (M-H)-	231.0199	2.3		83939
4-COUMARIC ACID (M-H)-	164.0471	7		637542
4-HYDROXYBENZOIC ACID (M-H)-	138.0314	4.14		135
4-HYDROXYPHENYLACETIC ACID (M-H)-	152.0467	4.67		127
5-HYDROXYTRYPTOPHAN (M-H)-	220.0845	1.8		439280
ACETAMINOPHEN (TN TYLENOL) (M-H)-	151.0625	3.11		1983
ARACHIDIC ACID (M-H)-	312.3028	23.63		10467
ARACHIDONIC ACID (M-H)-	304.241	22.76		444899
ASPARTIC ACID (M-H)-	133.0374	0.69		5960
AZELAIC ACID (M-H)-	188.1048	10.68		2266
BEHENIC ACID (M-H)-	340.3341	24.11		8215
BENZOIC ACID #2 (M-H)-	122.0365	8.23		243
BILIVERDIN (M-H)-	582.249	18.61		5280353
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (M+CL)-	643.5089	23.24		46891735
CHOLIC ACID (M+CL)-	408.2874	20.28		221493
CHOLIC ACID (M-H)-	408.2847	20.29		221493
CIS-11-EICOSENOIC ACID (M-H)-	310.2875	23.3		5282768
CITRULLINE (M-H)-	175.0951	0.68		9750
CORTISOL (M+CL)-	362.213	13.75		5754
CORTISONE (M+CL)-	360.1946	13.35		222786
D-GLUCOSE 6-PHOSPHATE (M-H)-	260.031	0.69		5958
DECANOIC ACID (M-H)-	172.1456	19.83		2969
DEHYDROASCORBIC ACID (M+CL)-	174.0154	0.69		440667
DEOXYCHOLIC ACID (M+CL)-	392.2855	21.71		222528
DEOXYCHOLIC ACID (M-H)-	392.2918	21.71		222528
DETHIOBIOTIN (2M-H)-	214.128	8.39		445027
DOCOSAHEXAENOIC ACID (M-H)-	328.241	22.74		445580
EPIBRASSINOLIDE [ISTD] (M+CL)-	480.3442	19.8		115196
ERUCIC ACID (M-H)-	338.3186	23.68		5281116
FLAVIN ADENINE DINUCLEOTIDE (M-H)-	785.1582	6.4		643975
GENTISURIC ACID (2M-H)-	211.0504	4.11		161488
GLUCONIC ACID (M-H)-	196.0579	0.7		10690
GLUCOSE (M+CL)-	180.0647	0.69		5793
GLUCURONIC ACID (M-H)-	194.0412	0.68		94715
GLUTAMIC ACID (M-H)-	147.0531	0.69		33032
GLUTARIC ACID (M-H)-	132.0419	2.04		743
GLUTATHIONE (OXIDIZED) (M-H)-	612.1563	1.38		65359
GLYCINE (M-H)-	75.032	0.68		750
GLYCOCHOLIC ACID (2M-H)-	465.3103	18.83		10140
GLYCOCHOLIC ACID (M-H)-	465.3083	18.83		10140
GLYCOLITHOCHOLIC ACID (M-H)-	433.3188	21.59		115245
HEPTADECANOIC ACID (M-H)-	270.2557	23.06		10465
HEXACOSANOIC ACID (M-H)-	396.396	25.61		10469
HOMOVANILLIC ACID (2M-H)-	182.0581	5.68		1738
HYODEOXYCHOLIC ACID (M-H)-	392.2956	22.85		5283820
IBUPROFEN CARBOXYLIC ACID (M-H)-	236.1049	12.94		10444113
INDOLE-3-ACETIC ACID (M-H)-	175.0628	8.35		802
INOSINE (M-H)-	268.0847	1.85		6021
INOSINE 5'-DIPHOSPHATE (M-H)+[-H2O]	428.0167	0.62		6831
KYNURENIC ACID (M-H)-	189.0424	4.96		3845
KYNURENINE (M-H)-	208.0832	2.22		161166
L-ARGININE (M-H)-	174.1115	0.67		6322
L-HISTIDINE (M-H)-	155.0694	0.67		6274
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-	206.0848	3.61		16217285
L-[15N]ANTHRANILIC ACID [ISTD] (M-H)-	138.0446	5.34		227
LAURIC ACID (M-H)-	200.1773	21.79		3893
LEUKOTRIENE B4 (M-H)-	336.2291	20.87		5280492
LIGNOCERIC ACID (M-H)-	368.3653	24.76		11197
LINOLEIC ACID (M-H)-	280.2409	22.78		5280450
LYSINE (M-H)-	146.1052	0.64		5962
M-HYDROXYMANDELIC ACID (M-H)-	168.0405	2.05		86957
MANNITOL (M-H)-	182.0789	0.67		6251
MYRISTIC ACID (M-H)-	228.209	22.5		11005
MYRISTOLEIC ACID (M-H)-	226.1931	22.12		5281119
N-ACETYL-D-TRYPTOPHAN (M-H)-	246.0993	7.93		439917
N-ACETYL-DL-METHIONINE (M-H)-	191.061	4.01		448580
N-ACETYL-L-CYSTEINE (M-H)-	324.0452	3.34		12035
N-ACETYL-L-LEUCINE (M-H)-	173.1049	7.07		75619
N-ACETYL-L-PHENYLALANINE (M-H)-	207.0891	7.63		74839
N-ACETYLNEURAMINIC ACID (M-H)-	309.1061	0.74		444885
N-OLEOYLGLYCINE (M-H)-	339.2736	22.58		6436908
NERVONIC ACID (M-H)-	366.3502	24.18		5281120
NICOTINAMIDE HYPOXANTHINE DINUCLEOTIDE (M-H)-	664.0888	1.09		440334
OLEIC ACID (M-H)-	282.2565	22.98		445639
OMEGA-HYDROXYDODECANOIC ACID (M-H)-	216.1717	17		79034
ORNITHINE (M-H)-	132.0893	0.64		6262
OXALIC ACID (M-H)-	89.9949	0.72		971
OXALOACETIC ACID (M-H)-[-H2O]	132.0035	0.62		970
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M-H)-	327.0967	2.26		83944
PALMITIC ACID (M-H)-	256.2408	22.9		985
PALMITOLEIC ACID (M-H)-	254.2249	22.63		445638
PANTOTHENIC ACID (M+CL)-	219.1101	3.22		6613
PANTOTHENIC ACID (M-H)-	219.1103	3.22		6613
PHENYLALANINE (M-H)-	165.079	2.51		6140
PHENYLPYRUVIC ACID (M-H)-	164.0468	5.3		997
PHTHALIC ACID (M-H)-	166.0265	4.77		1017
PHYTANIC ACID (M-H)-	312.297	23.3		10380830
PIMELIC ACID (M-H)-	160.0729	5.64		385
PROCOLLAGEN 5-HYDROXY-L-LYSINE (M-H)-	162.0976	0.58		83228
PROSTAGLANDIN E2 (M+CL)-	352.2225	16.78		5280360
PROSTAGLANDIN E2 (M+CL)-[-H2O]	352.2188	16.84		5280360
PROSTAGLANDIN E2 (M-H)-	352.2244	16.75		5280360
PROSTAGLANDIN E2 (M-H)-[-H2O]	352.2251	16.74		5280360
RIBOSE 5-PHOSPHATE (M-H)-	230.02	0.76		439167
SALICYLATE #2 (M-H)-	138.0315	8.13		338
SEBACIC ACID (M-H)-	202.1206	12.9		5192
SERINE (M-H)-	105.0425	0.67		617
STACHYOSE (M+CL)-	666.2104	0.76		439531
STEARIC ACID (M-H)-	284.2721	23.23		5281
SUBERIC ACID (M-H)-	174.0887	8.18		10457
TAURINE (M-H)-	125.0145	0.67		1123
THEOPHYLLINE (M-H)-	180.0637	4.46		2153
THYMIDINE (M+CL)-	242.0906	2.77		5789
THYMIDINE (M-H)-	242.0905	2.76		5789
THYMINE (M-H)-	126.0429	1.76		1135
THYROTROPIN RELEASING HORMONE (M+CL)-	362.1698	1.48		638678
TRICOSANOIC ACID (M-H)-	354.3491	24.41		17085
TRIDECANOIC ACID (M-H)-	214.1927	22.19		12530
TRYPTOPHAN (2M-H)-	204.0881	3.61		6305
TRYPTOPHAN (M-H)-	204.089	3.61		6305
URIDINE-5-MONOPHOSPHATE (M-H)-	324.0417	0.81		6030
XANTHOSINE (M-H)-	284.0759	2.32		64959
XANTHOSINE 5'-PHOSPHATE (M-H)-	364.0449	1.03		73323
ZEATIN [ISTD] (M+CL)-	219.1121	3.93		449093
ZEATIN [ISTD] (M-H)-	219.1113	3.93		449093
METABOLITES_END
#END