#METABOLOMICS WORKBENCH araskind_20170619_181749 DATATRACK_ID:1048 STUDY_ID:ST000744 ANALYSIS_ID:AN001164 PROJECT_ID:PR000537
VERSION             	1
CREATED_ON             	July 3, 2017, 2:13 pm
#PROJECT
PR:PROJECT_TITLE                 	Callaghan IWMC plasma baseline
PR:PROJECT_TYPE                  	MS analysis
PR:PROJECT_SUMMARY               	Obesity study with intervention
PR:INSTITUTE                     	University of Michigan
PR:DEPARTMENT                    	Neurology
PR:LABORATORY                    	Feldman Lab
PR:LAST_NAME                     	Feldman
PR:FIRST_NAME                    	Eva
PR:ADDRESS                       	Ann Arbor, MI
PR:EMAIL                         	efeldman@umich.edu
PR:PHONE                         	734-763-7274
#STUDY
ST:STUDY_TITLE                   	Metabolomics of intensive weight management clinic (IWMC) weight loss
ST:STUDY_TYPE                    	MS analysis
ST:STUDY_SUMMARY                 	Human patients were enrolled in a weight loss clinic and followed. Patients were
ST:STUDY_SUMMARY                 	male and female, normoglycemic,pre-diabetic and diabetic and with and without
ST:STUDY_SUMMARY                 	neuropathy.
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                	3
#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           	SU0016136	S00025582	Gender:male | Glycemic status:Normoglycemic | Neuropathy:Neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016137	S00025583	Gender:female | Glycemic status:Diabetic | Neuropathy:no neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016136	S00025584	Gender:male | Glycemic status:Normoglycemic | Neuropathy:no neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016138	S00025585	Gender:female | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016138	S00025586	Gender:female | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016136	S00025587	Gender:male | Glycemic status:Normoglycemic | Neuropathy:Neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016137	S00025588	Gender:male | Glycemic status:Diabetic | Neuropathy:Neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016137	S00025589	Gender:male | Glycemic status:Diabetic | Neuropathy:no neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016138	S00025590	Gender:male | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016138	S00025591	Gender:female | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016138	S00025592	Gender:female | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016136	S00025593	Gender:male | Glycemic status:Normoglycemic | Neuropathy:no neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016137	S00025594	Gender:male | Glycemic status:Diabetic | Neuropathy:no neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016138	S00025595	Gender:female | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016138	S00025596	Gender:female | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016137	S00025597	Gender:female | Glycemic status:Diabetic | Neuropathy:Neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016137	S00025598	Gender:male | Glycemic status:Diabetic | Neuropathy:Neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016138	S00025599	Gender:female | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016137	S00025600	Gender:female | Glycemic status:Diabetic | Neuropathy:no neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016138	S00025601	Gender:female | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016137	S00025602	Gender:male | Glycemic status:Diabetic | Neuropathy:no neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016137	S00025603	Gender:female | Glycemic status:Diabetic | Neuropathy:Neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016137	S00025604	Gender:male | Glycemic status:Diabetic | Neuropathy:Neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016138	S00025605	Gender:male | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016138	S00025606	Gender:male | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016138	S00025607	Gender:male | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy	
#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 normalized
MS_METABOLITE_DATA_START
Samples	S00025582	S00025583	S00025584	S00025585	S00025586	S00025587	S00025588	S00025589	S00025590	S00025591	S00025592	S00025593	S00025594	S00025595	S00025596	S00025597	S00025598	S00025599	S00025600	S00025601	S00025602	S00025603	S00025604	S00025605	S00025606	S00025607
Factors	Gender:male | Glycemic status:Normoglycemic | Neuropathy:Neuropathy	Gender:female | Glycemic status:Diabetic | Neuropathy:no neuropathy	Gender:male | Glycemic status:Normoglycemic | Neuropathy:no neuropathy	Gender:female | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy	Gender:female | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy	Gender:male | Glycemic status:Normoglycemic | Neuropathy:Neuropathy	Gender:male | Glycemic status:Diabetic | Neuropathy:Neuropathy	Gender:male | Glycemic status:Diabetic | Neuropathy:no neuropathy	Gender:male | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy	Gender:female | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy	Gender:female | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy	Gender:male | Glycemic status:Normoglycemic | Neuropathy:no neuropathy	Gender:male | Glycemic status:Diabetic | Neuropathy:no neuropathy	Gender:female | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy	Gender:female | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy	Gender:female | Glycemic status:Diabetic | Neuropathy:Neuropathy	Gender:male | Glycemic status:Diabetic | Neuropathy:Neuropathy	Gender:female | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy	Gender:female | Glycemic status:Diabetic | Neuropathy:no neuropathy	Gender:female | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy	Gender:male | Glycemic status:Diabetic | Neuropathy:no neuropathy	Gender:female | Glycemic status:Diabetic | Neuropathy:Neuropathy	Gender:male | Glycemic status:Diabetic | Neuropathy:Neuropathy	Gender:male | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy	Gender:male | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy	Gender:male | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy
1-METHYLADENOSINE (M+CL)-	1879	1852	2267	2362	1803	1890	1114	2213		2836	2619	2569	2263	2185	2916	2490	2064	2478	2843	2780	4336	2003	2826	3045	2497	2350
1-METHYLURIC ACID (2M-H)-		5002	8146							6531	22085	2228	1806	48779	24927					7962	7884			14497		
1-METHYLURIC ACID (M-H)-		94187	123556	30588	6172	62773	4897		7782	142492	282560	62101	71559	390502	247118	15178	24072	8673	28877	139113	141391	31589	37358	210301	21966	50879
1-METHYLXANTHINE (M-H)-	1261895	1014522	1147689	7554086		608944	43946		86670	573923	6473759	632917	407884	1109358	568299	2620923	75282	20995	70749	280595	273896	79229	40261	130520		28689
16:0 LYSO PC (M+CL)-	39103	25699	27389	27874	70381	29084	26583	25815	28055	32560	32069	38234	41203	40064	33461	35022	37078	40884	25698	25256	23482	124417	30183	58581	46235	7396
16:0-18:0 PC (M+CL)-	14966	11886	18248	11089	9733	16381	14148	21260	19326	15000	16701	11019	22085	14647	17683	20295	6130	16780	8985		9007	23433	25660			
18:0 LYSO-PE (M-H)-	572905	360905	292532	332890	268089	200056	248788	223425	393822	323863	406185	448257	297457	283499	369078	401525	215270	286587	539977	769547	405351	492749	403272	545107	351748	340818
2-DEOXY-D-GLUCOSE (M+CL)-															771645	11040201	475379	4126796		25615	647209	628941	34067	812669	30816	861234
2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)-	298269	332378	425348	482648	332226	474632	858992	874767	231396	702394	676571	535852	1036511	405941	378115	389954	877387	363744	721137	1549378	792726	595433	625161	635325	377834	514381
2-HYDROXYBUTYRIC ACID (M-H)-	162398	161251	236715	102511	158415	391135	523100	242148	152304	205559	191879	369084	430126	239573	140109	171300	547387	138033	276053	350904	328689	398271	337552	162255	195298	373665
2-METHYLMALEIC ACID (M-H)-	7542	10146	15729		8292		7976				15533		6141	16278	49102	12707	15240	10469	22741	23018	13828	11664	9879	16168	24367	8413
24:0 SM (D18:1/24:0) (M+CL)-	758265	1271092	1043782	931892	1266486	859807	905720	663687	286350	410635	361992	242312	284999	311497	250892	287178	244629	260439	326174	293305	438988	354972	322012	387720	389102	428235
3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)-	11793	12506	23044	29137	13068	15940	14304	6632	4299	11960	15392	13166	20692	18768	18029	7012	27188	12635	15798	17295	36206	12040	13826	34164	18868	22959
3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)-	302091	219796	214202		190679	324473	184727	202737	13749	272243	296148	349689	440369	349299	393364	235467			401984	319576	329848		225404	281349	452366	512254
3-METHYL-2-OXOPENTANOIC ACID (M-H)-	2442565	1873723	2946661	2542751	2472244	3776176	3126798	3709595	1214780	3676506	3029679	2971503	3932456	2141471	1701049	3284131	4879518	3262484	3473075	3975199	5226042	3052517	2395833	3405041	3116298	4039401
3-METHYLXANTHINE (M-H)-	349199	260619	478715	1588116		153576	55653		19480	411262	1779431	261903	509478	823385	594273	1415550	8044	13616	10013	344778	101293	121543	100620	133947	18259	33697
4-METHYL-2-OXOPENTANOIC ACID (M-H)-	3814410	2653215	4489741	3761314	4113601	5298339	4884520	5374475	1886649	5248988	3987064	4471624	5416985	3396002	2461113	4115425	7075229	4581580	3798219	4987321	7126282	3786740	4233102	5060025	4104395	5317042
4-PYRIDOXIC ACID (M-H)-	501599	63209	650617	95380	89025	127653	85192	274605	178722	204329	246473	458786	185419	121969	246602	222159	202216	187401	174430	334019	311485	76969	165557	337453	401307	194904
5-HYDROXY OMEPRAZOLE (M-H)-																				126667						
ADIPIC ACID (M-H)-	65275	48356	21124	51691	30055	44961	26944	53151	12535	33708	41950	67737	49307	34479	54146	30164	29975	35231	32873	31166	42070	30456	26762	45676	55741	62296
ARACHIDONIC ACID (M-H)-	371145	331690	384118	376550	353446	503164	538191	280788	304637	384508	486541	564441	372516	531882	454170	469020	456431	429627	491473	411995	637112	328328	405322	496122	373974	502862
AZELAIC ACID (M-H)-	16502	17551	11487	16094	16296	17291	12725	22175	7678	17583	19472	16705	24220	15225	21893	17938	15053	15938	24024	16135	21509	10081	12664	13638	15181	19568
BILIVERDIN (M-H)-	9057	4379	12529	7023	6644	9984	13375	10549	3069	7840	8803	8293	7131	8817	5621	6361	11866	5725	3371	4017	18150	5707	6997	7094	7801	5786
CHOLIC ACID (M-H)-			7717			4491		6752			3118	8428	5587	11640	32675					101427				1514		
CIS-11-EICOSENOIC ACID (M-H)-	4706	6133	3596	2935	2445	6178	7803	4511	2623	4892	3671	3170	6163	5811	5416	5778	2632	6997	14707	5531	6655	5564	4617	7421	4975	8175
CITRAMALIC ACID (M-H)-	14684	34118	44060	45421	21907	22827	45644	9376	6434	100511	50789	63795	113217	78382	48912	44447	70271		112274	155012	48963	33408	56008	60106	70263	147279
CITRIC ACID (M-H)-	2386530	4407692	1569578	2301101	2400111	1994971	2175484	1505088	2250396	3708093	2964140	2279679	2750245	2754731	3025349	4556379	3400346	2249592	6315930	2397203	1639998	2100064	2941575	3641018	2939569	2944564
CORTISOL (M+CL)-	35530	27831	29083	32987	30058	48329	51807	41677	11981	58375	50688	29969	64776	28923	67848	42497	53753	49930	60055	153192	47601	29156	21709	67010	30658	49232
CORTISONE (M+CL)-	17121	11423	17749	17172	17995	19169	26448	18322	5100	21420	18154	15671	24510	14923	9616	16386	29295	18266	22029	31292	22919	12347	7177		18543	16812
DEHYDROEPIANDROSTERONE SULFATE (M-H)-	390141	759468	1431812	471551	1003034	967703	488691	320543	46593	1106650	925954	1708266	966272	174772	119592	1909135	557524	876137	167549	508809	2201966	408850	728503	501769	932750	842683
DEOXYADENOSINE (M+CL)-	19727	15085	22320	15760	17375	33911	36434	25939	5572	18413	22120	26391	38498	17101	18773	20541	37963	18641	28010	27665	29891	33342	27701	11587	24260	30049
DEOXYCHOLIC ACID (M+CL)-	7402	2990	14473		2925	6476	15031	8998	4565	40264	4409	10095	5843	5919	5541	11562	24914	9056	32978	38875	12690	24908	5456		6487	14904
DEOXYCHOLIC ACID (M-H)-	22535	11928	55239		8317	19705	55442	29450	19841	124362	15895	33619	15711	7778	22757	39461	86296	33591	110548	102985	29389	87217	16303	6100	23072	53575
DEOXYURIDINE (M+CL)-	64093	61208	107680	48766	86480	146742	91971	128965		90329	64779	4365	71959	77319	64371	87024	113980	109831	71599	68325	200015	54586	81525	87907	127596	74848
DIPALMITOYL PHOSPHATIDYLETHANOLAMINE (M-H)-	31820	25138	16650	17782	11658	15367	14389	32566	24944	22135	16891	20125	27965	12604	15566	32913	27118	22648	42665	27615	17530	61301	32505	31015	31953	23690
DOCOSAHEXAENOIC ACID (M-H)-	372136	467481	1534387	753478	887207	1789133	1246481	542403	212839	399537	366052	744863	622036	657633	570699	405581	386871	214148	373792	458100	496126	224713	328785	428986	281048	436937
EPIBRASSINOLIDE [ISTD] (M+CL)-	430316	415455	424871	418682	418959	440695	477704	410817	101891	383158	395669	382546	392802	392025	406419	391729	381886	374583	404770	389527	425846	375791	379841	392750	370178	381904
ERUCIC ACID (M-H)-	3396	2249	1943	1721		4005	17511	3970	3207	1937	2228	2367	4617	7282	3444	3967	2708	2309	2948	2579	3371	2618	3314	3569	2411	3661
GALACTARIC ACID (M-H)-	9706	1521	16859	7406	14714	10166	6509	6844	66859		9604		8760	12139		8760	1405	2808		2277	3940	2444	2382	1957	7327	8926
GLUCOSE (M+CL)-	778616	838825	681487	856424	793149	998600	689922	775630	2362719	590994	724744	671339	648757	746194	820064	870784	715167	782548	227563	670370	781189	898211	794647	593020	577449	667854
GLYCOCHOLIC ACID (M-H)-	79192	25236	13957		1563	5078	6508	17014	8023	16360	20616	69312	11628	4536	13570	10153	19426	5945	12230	72332	26496	6674	10708	1929		26748
HEPTADECANOIC ACID (M-H)-	9468	8889	8939	6334	2025	12722	11104	5665	5885	7162	4603	5063	6798	6029	9997	8565	5541	11406	17386	8557	8031	8615	5927	7534	8245	7695
HIPPURIC ACID (M-H)-	109127	122977	248795	325504	334610	71525	28458	148946	40299	389553	860118	119628	34514	211213	563830	318075	178717	220468	62802	434121	93247	154783	98864	134456	177801	165054
HYODEOXYCHOLIC ACID (M-H)-	117837	117443	126026	101466	100420	151210	101917	102649	54483	98259	57905	67604	71338	68930	84448	90056	56650	121132	137695	97291	68775	75144	76846	125645	91821	75187
IBUPROFEN (M-H)-														2785								19066			1282150	
IBUPROFEN CARBOXYLIC ACID (M-H)-																						35940			1305552	
ISOCITRIC ACID (M-H)-	7334876	1823925	6427847	6724907	5402069	4366457	6821507	5037968	319829	5118779	7295096	6207896	4149678	5004635	6167550	366315	6379837	5202873	397139	2742536	1525907	2172677	2223893	2344294	7399735	7525701
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-	81921	63585	56314	65336	72599	58500	70542	71185	11373	66929	62990	69826	92694	58282	62109	95568	71267	72636	51433	65852	64909	64452	75136	80637	50902	62856
L-[15N]ANTHRANILIC ACID [ISTD] (M-H)-	69441	59962	58454	71023	68974	64456	67544	72411	12547	56389	65501	85514	85754	72813	83103	86528	85848	76626	73985	81305	81932	75286	80031	80741	72949	85676
LAURIC ACID (M-H)-	1757	1759	1498		1424	1511	1899	1829		2680	3693	2783	2850	3193	3672	1693	2398	2908	8635	3368	4380	2487	1283		1742	2298
LINOLEIC ACID (M-H)-	205871	210472	186023	166801	208323	246811	239502	181227	97365	232056	209473	279820	174039	227531	383170	217300	122073	160020	241932	190720	275845	156895	157961	254328	198953	266977
MALIC ACID (M-H)-	85908	61781	53208	81445	37906	58112	78593	80840	147320	51165	80974	106398	84594	67107	82757	67915	98395	49742	35284	66851	81263	115967	76249	78956	16718	63411
MEVALONIC ACID (M-H)-	9804	8508	14107	14902	9161	19408	16006	16585	2274	16583		34266	20935	69291	20941	37427	22031	15983	42209	24905	28152	14583	38766	22915	16369	
MYRISTIC ACID (M-H)-	11108	14560	16490	16512	7106	11206	11290	5777	3591	9924	5701	6586	5374	8342	12464	5594	5208	9133	14193	9020	10900	7699	5852	7119	4758	5979
MYRISTOLEIC ACID (M-H)-	3350	4613	5579	5635	2572	3715	20721	3350		7570	4324	5205	3027	5039	9763	2415	3140	2512	4478	3552	1889	2142	3167	3054	1569	3670
N-ACETYL-D-GLUCOSAMINE (M+CL)-	9007	8758	6751	14615	10173	13996	5820	12086	5886	7618	10846	10177	4550	10473	12831	13522	4741	6765		7367	9627	7002	9340	5694	6683	7432
N-ACETYL-L-ALANINE (M-H)-	235479	203065	164857	151133	125550	258205	201301	195055	80770	192451	209068	210670	208101	175720	212787	143584	237909	171231	218871	216376	236778	206137	183509	162276	256875	250134
N-ETHYLMALEIMIDE (M-H)-			16103	21505						8984	21365		7697	55599	15499			16251			7620		10364	13324		
NAPROXEN (M-H)-	101866															8654	36075		525790					14642		
NERVONIC ACID (M-H)-	4677	3011	2397	1707	1249	3031	4242	2703	1231	1586	1980	1264	2157	2511	2726	2650	2442	2377	2397	1725	3945	2433	3414	2345	2459	3484
OLEIC ACID (M-H)-	376083	418480	377893	313776	238798	514500	467615	351293	228580	343251	331348	368588	377957	436157	553574	434384	309332	409223	579263	414403	541676	393375	422112	493859	388994	618651
OXALOACETIC ACID (M-H)-[-H2O]	16298		18706	20151	5962	20555		23325	16856		17685	13492	7801	16175	14333	16212	13236	2878	13242	14707	25510	7666	14602	14163	11066	14758
PALMITIC ACID (M-H)-	37134	40038	33075	26759	17640	48557	41180	29759	18735	35197	24532	34001	36919	35807	53706	42063	30843	43506	63704	47118	54956	49466	42791	54107	36439	48234
PALMITOLEIC ACID (M-H)-	74624	70219	94719	102457	46456	58539	34036	35977	18055	52454	41367	42141	24112	53723	90376	33686	19760	29542	40082	36552	49951	40268	56511	51861	23164	28663
PANTOTHENIC ACID (M-H)-	12441	9930	24690	10970	16489	9704		20360	10996	12033	11678	29462	17136	13733	31496	20835	21511	16809	18468	21332	16587	13961	11392	19939	29907	23944
PHENYLALANINE (M-H)-	339427	300011	486272	403996	435041	358486	290248	452116	86022	469803	404782	479883	487070	424849	491157	413932	708696	536632	467564	412255	734626	243313	514578	416201	451448	347748
PHYTANIC ACID (M-H)-	5700	5377	4440	2425	2750	6463	4342	4277	2342	5885	6637	3031	6671	4653	5887	4385	2122	7358	17144	5523	5198	5990	3435	5577	3993	4685
RIBITOL (M+CL)-	220437	165501	152277	514075	229508	156048	249389	238829	127900	284363	311975	487805	214981	203702	237742	172471	203127	82093	115036	132576	159610	127940	112921	136945	138884	147582
RIBOFLAVIN (M+CL)-	1942		13851						1734						1029	3137	1179			1507	1926					
S-ADENOSYL-L-HOMOCYSTEINE (M-H)-	4507		4206	4736			5703	6757		6514		6372	6125	1807		5072	2732	4488	6535	4598	10590	4886	2883	4036	7359	4188
SALICYLATE #2 (M-H)-	55755	23765	54173	174555	16830	1607665	514914	102783	718645	148846	20564	15073	80523	62900	362531	29778		217840	169861	17992	28740	10580	73445	6161336	160631	57054
SALICYLURIC ACID (M-H)-	3133			9386		48444	12431		28181	5267				1468	8165			5976	6926					146191	6460	
STEARIC ACID (M-H)-	44075	46263	33603	24881	19570	61572	67680	25268	16602	28589	27301	23936	37207	31608	33965	57052	23994	51245	108713	38354	54737	51303	25545	50391	37259	42689
SUCCINIC ACID (M-H)-	222175	166451	152957	488473	221330	166028	226106	212739	113541	256432	281951	440650	191428	182161	225983	183997	137798	135094	119671	152284	179105	146485	134282	32236	180087	153760
THEOPHYLLINE (M-H)-	4180	90427	104356	7548		57536	2119	1407	13085	65625	219663	88362	22871	222864	151939	4555	44871		14088	148898	97880	52878	60265	80769		17496
THYROXINE (M-H)-	3246	3033	3088	2984	2869	3481	2313	3271		3754	3503	3407	4334	3692	4700	5054	4975	5447	6161	8999	5356	5822	4993	6392	5558	6992
TRANS-ACONITIC ACID (M-H)-	1067529	912158	1079305	1197888	815777	983086	1155445		1343925	1766580	1198172	1533484	1216647	1197598	1291001	913155	1936122	626723	967789	1032097	616172	1001271	776484	788080	1002756	1256781
TRYPTOPHAN (2M-H)-	117163	79113	87957	81684	108048	59452	87079	139800	18366	119085	147127	89773	218958	81139	73815	164961	149582	143467	54257	109155	123607	71520	107469	156553	70651	73605
TRYPTOPHAN (M-H)-	636394	468773	493172	472822	587575	385964	501402	694723	118083	610483	707816	505350	989841	466472	443075	827278	715493	715309	344689	569956	615618	436097	579198	770311	421670	448817
TYROSINE (M-H)-	31131	32859	37865	39164	29303	29805	37099	42913	22600	43537	45624	39867	62546	37206	44747	35901	46211	43166	46015	36737	30854	28891	40015	31990	36430	27750
URIC ACID (M-H)-	1573537	1390239	2009209	1639452	1543147	1865494	1625972	2085577	804371	1344087	1844922	1789519	1921706	1747105	1748460	1723959	1846002	1678766	1782592	1590678	2203761	971313	1827032	474693	1335959	1084052
URIDINE (M+CL)-	2943879	3520209	4551825	4537997	4419248	3676514	3083943	3599440	1148267	5027039	4737157	5209803	4169063	4203213	3296671	2954903	4482253	4962022	4052984	3478870	6556420	3597878	4789217	1909342	3837415	3254171
XANTHINE (M-H)-	177191	202018	218189	201051	141524	140422	197763	167611	66907	124265	261250	249025	205660	127263	174028	99024	165991	95517	103867	81677	101535	75103	70236		51306	48080
XANTHOSINE (M-H)-	9011	10950	12845					11776		15927	16536	12273		13895	12615		7961			10919	12230		11403	2818977		11136
ZEATIN [ISTD] (M+CL)-	528756	525256	506176	543602	530633	528722	526382	426866	160111	553149	477922	524394	529678	508077	499461	520041	521042	561228	521653	511367	525060	526784	534553	553423	513971	535387
ZEATIN [ISTD] (M-H)-	197455	205276	178244	212195	220647	219109	194083	166498	59399	187694	157391	185546	187055	174931	171346	182322	173533	198286	182030	161469	191760	190550	189846	166679	157614	184599
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-METHYLADENOSINE (M+CL)-	281.1122	2.997		27476
1-METHYLURIC ACID (2M-H)-	182.0452	2.192		69726
1-METHYLURIC ACID (M-H)-	182.0436	2.184		69726
1-METHYLXANTHINE (M-H)-	166.0497	2.493		80220
16:0 LYSO PC (M+CL)-	495.3354	22.225		460602
16:0-18:0 PC (M+CL)-	761.6043	25.469		18631368
18:0 LYSO-PE (M-H)-	481.3198	22.659		9547068
2-DEOXY-D-GLUCOSE (M+CL)-	164.0691	0.692		439268
2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)-	118.063	3.497		853180
2-HYDROXYBUTYRIC ACID (M-H)-	104.0476	1.765		11266
2-METHYLMALEIC ACID (M-H)-	130.0267	1.845		643798
24:0 SM (D18:1/24:0) (M+CL)-	814.6935	27.832		44260127
3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)-	182.0576	3.822		440177
3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)-	162.0521	1.523		1662
3-METHYL-2-OXOPENTANOIC ACID (M-H)-	130.0633	4.432		440877
3-METHYLXANTHINE (M-H)-	166.0499	2.429		70639
4-METHYL-2-OXOPENTANOIC ACID (M-H)-	130.0633	4.836		70
4-PYRIDOXIC ACID (M-H)-	183.0531	1.862		6723
5-HYDROXY OMEPRAZOLE (M-H)-	361.1108	12.32		119560
ADIPIC ACID (M-H)-	146.0581	3.593		196
ARACHIDONIC ACID (M-H)-	304.2417	22.705		444899
AZELAIC ACID (M-H)-	188.1048	10.82		2266
BILIVERDIN (M-H)-	582.2496	18.538		5280353
CHOLIC ACID (M-H)-	408.2881	20.486		221493
CIS-11-EICOSENOIC ACID (M-H)-	310.2879	23.265		5282768
CITRAMALIC ACID (M-H)-	148.037	1.401		441696
CITRIC ACID (M-H)-	192.0271	1.021		311
CORTISOL (M+CL)-	362.2108	13.924		5754
CORTISONE (M+CL)-	360.1946	13.503		222786
DEHYDROEPIANDROSTERONE SULFATE (M-H)-	368.1673	15.47		12594
DEOXYADENOSINE (M+CL)-	251.1011	1.783		13730
DEOXYCHOLIC ACID (M+CL)-	392.2934	21.752		222528
DEOXYCHOLIC ACID (M-H)-	392.2939	21.753		222528
DEOXYURIDINE (M+CL)-	228.0743	1.55		13712
DIPALMITOYL PHOSPHATIDYLETHANOLAMINE (M-H)-	691.5161	24.649		445468
DOCOSAHEXAENOIC ACID (M-H)-	328.242	22.698		445580
EPIBRASSINOLIDE [ISTD] (M+CL)-	480.3466	19.934		115196
ERUCIC ACID (M-H)-	338.3196	23.675		5281116
GALACTARIC ACID (M-H)-	210.0373	0.793		3037582
GLUCOSE (M+CL)-	180.0642	0.645		5793
GLYCOCHOLIC ACID (M-H)-	465.3101	18.994		10140
HEPTADECANOIC ACID (M-H)-	270.256	23.009		10465
HIPPURIC ACID (M-H)-	179.0583	4.826		464
HYODEOXYCHOLIC ACID (M-H)-	392.2969	22.862		5283820
IBUPROFEN (M-H)-	206.1307	18.951		114864
IBUPROFEN CARBOXYLIC ACID (M-H)-	236.1052	13.084		10444113
ISOCITRIC ACID (M-H)-	192.0266	0.771		5318532
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-	206.0845	3.565		16217285
L-[15N]ANTHRANILIC ACID [ISTD] (M-H)-	138.0445	5.33		227
LAURIC ACID (M-H)-	200.1775	21.781		3893
LINOLEIC ACID (M-H)-	280.2416	22.719		5280450
MALIC ACID (M-H)-	134.0208	0.802		222656
MEVALONIC ACID (M-H)-	148.0722	1.557		439230
MYRISTIC ACID (M-H)-	228.2091	22.454		11005
MYRISTOLEIC ACID (M-H)-	226.1934	22.073		5281119
N-ACETYL-D-GLUCOSAMINE (M+CL)-	221.0918	0.649		446101
N-ACETYL-L-ALANINE (M-H)-	131.0578	1.489		88064
N-ETHYLMALEIMIDE (M-H)-	125.0474	3.428		4362
NAPROXEN (M-H)-	230.0944	15.814		156391
NERVONIC ACID (M-H)-	366.3512	24.203		5281120
OLEIC ACID (M-H)-	282.2572	22.922		445639
OXALOACETIC ACID (M-H)-[-H2O]	132.0034	0.534		970
PALMITIC ACID (M-H)-	256.2413	22.842		985
PALMITOLEIC ACID (M-H)-	254.2253	22.581		445638
PANTOTHENIC ACID (M-H)-	219.1108	3.295		6613
PHENYLALANINE (M-H)-	165.0786	2.468		6140
PHYTANIC ACID (M-H)-	312.3019	23.275		10380830
RIBITOL (M+CL)-	152.0667	0.638		94154
RIBOFLAVIN (M+CL)-	376.1397	7.66		493570
S-ADENOSYL-L-HOMOCYSTEINE (M-H)-	384.1183	1.49		439155
SALICYLATE #2 (M-H)-	138.0316	8.295		338
SALICYLURIC ACID (M-H)-	195.053	6.266		10253
STEARIC ACID (M-H)-	284.2726	23.187		5281
SUCCINIC ACID (M-H)-	118.0263	1.31		1110
THEOPHYLLINE (M-H)-	180.0646	4.438		2153
THYROXINE (M-H)-	776.686	16.238		5819
TRANS-ACONITIC ACID (M-H)-	174.0163	1.198		444212
TRYPTOPHAN (2M-H)-	204.088	3.565		6305
TRYPTOPHAN (M-H)-	204.0901	3.565		6305
TYROSINE (M-H)-	181.0727	1.29		6057
URIC ACID (M-H)-	168.028	0.95		1175
URIDINE (M+CL)-	244.0704	1.329		6029
XANTHINE (M-H)-	152.0331	1.27		1188
XANTHOSINE (M-H)-	284.077	2.394		64959
ZEATIN [ISTD] (M+CL)-	219.1127	3.839		449093
ZEATIN [ISTD] (M-H)-	219.1123	3.839		449093
METABOLITES_END
#END