#METABOLOMICS WORKBENCH araskind_20170619_181413 DATATRACK_ID:1046 STUDY_ID:ST000742 ANALYSIS_ID:AN001157 PROJECT_ID:PR000535
VERSION             	1
CREATED_ON             	July 3, 2017, 1:57 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolite-phenotype link in X-linked Adrenoleukodystrophy
PR:PROJECT_TYPE                  	MS analysis
PR:PROJECT_SUMMARY               	Untargeted metabolomics of control, AMN and ALD patient-derived fibroblasts
PR:INSTITUTE                     	Henry Ford Health System
PR:DEPARTMENT                    	Neurology
PR:LABORATORY                    	Singh Lab
PR:LAST_NAME                     	Singh
PR:FIRST_NAME                    	Jaspreet
PR:ADDRESS                       	Detroit, MI
PR:EMAIL                         	jsingh2@hfhs.org
PR:PHONE                         	313-916-7725
#STUDY
ST:STUDY_TITLE                   	Metabolite-phenotype link in X-linked Adrenoleukodystrophy (part II)
ST:STUDY_TYPE                    	MS analysis
ST:STUDY_SUMMARY                 	Untargeted metabolomics of control, AMN and ALD patient-derived fibroblasts.
ST:STUDY_SUMMARY                 	Human Postmortem brain tissue were obtained from NICHD Brain Bank. Brain regions
ST:STUDY_SUMMARY                 	were directed by the neuropathologist at Henry Ford Health System and sample
ST:STUDY_SUMMARY                 	tissue were immediately frozen at -80C until shipping to the UMICH Core.
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                    	9
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           	SU0013197	S00019605	Species:Homo sapiens | TYPE:Healthy control	
SUBJECT_SAMPLE_FACTORS           	SU0013197	S00019606	Species:Homo sapiens | TYPE:Healthy control	
SUBJECT_SAMPLE_FACTORS           	SU0013197	S00019607	Species:Homo sapiens | TYPE:Healthy control	
SUBJECT_SAMPLE_FACTORS           	SU0013197	S00019608	Species:Homo sapiens | TYPE:Healthy control	
SUBJECT_SAMPLE_FACTORS           	SU0013197	S00019609	Species:Homo sapiens | TYPE:Healthy control	
SUBJECT_SAMPLE_FACTORS           	SU0013197	S00019610	Species:Homo sapiens | TYPE:Healthy control	
SUBJECT_SAMPLE_FACTORS           	SU0013197	S00019611	Species:Homo sapiens | TYPE:Healthy control	
SUBJECT_SAMPLE_FACTORS           	SU0013197	S00019612	Species:Homo sapiens | TYPE:PLS	
SUBJECT_SAMPLE_FACTORS           	SU0013197	S00019613	Species:Homo sapiens | TYPE:PL	
SUBJECT_SAMPLE_FACTORS           	SU0013197	S00019614	Species:Homo sapiens | TYPE:NLA	
SUBJECT_SAMPLE_FACTORS           	SU0013197	S00019615	Species:Homo sapiens | TYPE:PLS	
SUBJECT_SAMPLE_FACTORS           	SU0013197	S00019616	Species:Homo sapiens | TYPE:PL	
SUBJECT_SAMPLE_FACTORS           	SU0013197	S00019617	Species:Homo sapiens | TYPE:PL	
SUBJECT_SAMPLE_FACTORS           	SU0013197	S00019618	Species:Homo sapiens | TYPE:PL	
SUBJECT_SAMPLE_FACTORS           	SU0013197	S00019619	Species:Homo sapiens | TYPE:PLS	
SUBJECT_SAMPLE_FACTORS           	SU0013197	S00019620	Species:Homo sapiens | TYPE:PLS	
SUBJECT_SAMPLE_FACTORS           	SU0013197	S00019621	Species:Homo sapiens | TYPE:NLA	
SUBJECT_SAMPLE_FACTORS           	SU0013197	S00019622	Species:Homo sapiens | TYPE:NLA	
SUBJECT_SAMPLE_FACTORS           	SU0013197	S00019623	Species:Homo sapiens | TYPE:PL	
SUBJECT_SAMPLE_FACTORS           	SU0013197	S00019624	Species:Homo sapiens | TYPE:PL	
SUBJECT_SAMPLE_FACTORS           	SU0013197	S00019625	Species:Homo sapiens | TYPE:PLS	
SUBJECT_SAMPLE_FACTORS           	SU0013197	S00019626	Species:Homo sapiens | TYPE:PLS	
SUBJECT_SAMPLE_FACTORS           	SU0013197	S00019627	Species:Homo sapiens | TYPE:NLA	
SUBJECT_SAMPLE_FACTORS           	SU0013197	S00019628	Species:Homo sapiens | TYPE:NLA	
SUBJECT_SAMPLE_FACTORS           	SU0013197	S00019629	Species:Homo sapiens | TYPE:NLA	
SUBJECT_SAMPLE_FACTORS           	SU0013197	S00019630	Species:Homo sapiens | TYPE:NLA	
SUBJECT_SAMPLE_FACTORS           	SU0013197	S00019631	Species:Homo sapiens | TYPE:PL	
SUBJECT_SAMPLE_FACTORS           	SU0013197	S00019632	Species:Homo sapiens | TYPE:PLS	
SUBJECT_SAMPLE_FACTORS           	SU0013197	S00019633	Species:Homo sapiens | TYPE:PLS	
SUBJECT_SAMPLE_FACTORS           	SU0013197	S00019634	Species:Homo sapiens | TYPE:PLS	
SUBJECT_SAMPLE_FACTORS           	SU0013198	S00019635	Species:Mus musculus | TYPE:WT	
SUBJECT_SAMPLE_FACTORS           	SU0013198	S00019636	Species:Mus musculus | TYPE:WT	
SUBJECT_SAMPLE_FACTORS           	SU0013198	S00019637	Species:Mus musculus | TYPE:WT	
SUBJECT_SAMPLE_FACTORS           	SU0013198	S00019638	Species:Mus musculus | TYPE:ALD-KO	
SUBJECT_SAMPLE_FACTORS           	SU0013198	S00019639	Species:Mus musculus | TYPE:ALD-KO	
SUBJECT_SAMPLE_FACTORS           	SU0013198	S00019640	Species:Mus musculus | TYPE:ALD-KO	
SUBJECT_SAMPLE_FACTORS           	SU0013198	S00019641	Species:Mus musculus | TYPE:KO-M	
SUBJECT_SAMPLE_FACTORS           	SU0013198	S00019642	Species:Mus musculus | TYPE:KO-M	
SUBJECT_SAMPLE_FACTORS           	SU0013198	S00019643	Species:Mus musculus | TYPE:KO-M	
SUBJECT_SAMPLE_FACTORS           	SU9999996	S00020156	Species:- | TYPE:-	
#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	S00019605	S00019606	S00019607	S00019608	S00019609	S00019610	S00019611	S00019612	S00019613	S00019614	S00019615	S00019616	S00019617	S00019618	S00019619	S00019620	S00019621	S00019622	S00019624	S00019625	S00019626	S00019627	S00019628	S00019629	S00019630	S00019631	S00019632	S00019633	S00019634	S00019635	S00019636	S00019637	S00019638	S00019639	S00019640	S00019641	S00019642	S00019643
Factors	Species:Homo sapiens | TYPE:Healthy control	Species:Homo sapiens | TYPE:Healthy control	Species:Homo sapiens | TYPE:Healthy control	Species:Homo sapiens | TYPE:Healthy control	Species:Homo sapiens | TYPE:Healthy control	Species:Homo sapiens | TYPE:Healthy control	Species:Homo sapiens | TYPE:Healthy control	Species:Homo sapiens | TYPE:PLS	Species:Homo sapiens | TYPE:PL	Species:Homo sapiens | TYPE:NLA	Species:Homo sapiens | TYPE:PLS	Species:Homo sapiens | TYPE:PL	Species:Homo sapiens | TYPE:PL	Species:Homo sapiens | TYPE:PL	Species:Homo sapiens | TYPE:PLS	Species:Homo sapiens | TYPE:PLS	Species:Homo sapiens | TYPE:NLA	Species:Homo sapiens | TYPE:NLA	Species:Homo sapiens | TYPE:PL	Species:Homo sapiens | TYPE:PLS	Species:Homo sapiens | TYPE:PLS	Species:Homo sapiens | TYPE:NLA	Species:Homo sapiens | TYPE:NLA	Species:Homo sapiens | TYPE:NLA	Species:Homo sapiens | TYPE:NLA	Species:Homo sapiens | TYPE:PL	Species:Homo sapiens | TYPE:PLS	Species:Homo sapiens | TYPE:PLS	Species:Homo sapiens | TYPE:PLS	Species:Mus musculus | TYPE:WT	Species:Mus musculus | TYPE:WT	Species:Mus musculus | TYPE:WT	Species:Mus musculus | TYPE:ALD-KO	Species:Mus musculus | TYPE:ALD-KO	Species:Mus musculus | TYPE:ALD-KO	Species:Mus musculus | TYPE:KO-M	Species:Mus musculus | TYPE:KO-M	Species:Mus musculus | TYPE:KO-M
16:0 LYSO PC (M+HCOO)-	418282	432871	475693	371634	422025	333735	399362	277106	426103	197203	172586	325357	312083	449575	307129	247002	533084	574959	346062	265924	635078	202920	153493	289222	347090	93459	112739	398288	278317	806698	335116	479226	559687	479455	491681	889060	371905	936759
16:0-18:0 PC (M+CL)-	20797		22280	74029	27852	22436	19736	8081	22927				5816				58111			2071	22630	41210	20974	37460	40159					47293	49884	35101	81601	52334	31095	52885	34799	61222
18:0 LYSO-PE (M-H)-	83090	124602	96960	97191	79600	94618	99894	99948	172735	60128	18885	70413	136721	146468	78196	37587	165255	164753	89837	5987	782928	57762	42846	62547	109932	8386	10662	64297	29198	118818	31272	230815	24769	49150	66133	51056	213923	920798
2-AMINOETHYL DIHYDROGEN PHOSPHATE (M-H)-	51144	57922	34552	29825	38023	63784	32877	39246	142331	40094	75131	78733	21510	38731	23204	28477	45157	23891	25506	21267	42769	58728	48700	75284	75321	30461	73284	30831	22470	1428	5050		30762	7036	3810	17099	6083	5289
3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)-	647934	906464	1136071	1419847	1528433	714275	743135	615719	676422	532694	365335	602534	850835	1435182	534720	700820	722915	201070	790980	1107601	821607	607288	326905	646364	378026	346850	499998	537363	736079	116021	101540	79723	95005	122049	64146	86666	77555	121822
ARACHIDONIC ACID (M-H)-	4138484	6126002	6601459	6141551	9635998	4979360	7342694	2687571	4052060	3688764	2973472	3343601	2465241	3194149	1468628	1636250	2429447	2255063	4206072	7076886	6555345	3177314	2378681	4168188	4589491	2072087	2154960	2457597	2145157	4532347	2923406	3319063	3759678	3621874	2812884	4612598	3778027	5486383
BEHENIC ACID (M-H)-	10462	11747	14775	11339	13416	10098	11798	17335	17850	16702	13117	20737	36547	27654	15580	12626	44186	29611	12935	17618	76212	12259	14909	17721	18298	8700	13848	14102	9478	41961	24833	21767	20821	23943	35101	61717	48215	33498
BENZOIC ACID (M-H)-	4812	4042	3931	6855	6388	3468	3661	2878	6379	3370	5780	6469	7527	6671	3752	4647	3635	3513	7505	5847	3122	3662	3124	6469	3476	3066	3065		6392	6587	5670	5716	4027	5545		4551	4367	5564
BETA-ALANINE (M-H)-	84695	111041	75377	220468	108801	76675	208491		291232	205498			101708							90402	132380	173031	143225	86615	169962					102391	111373	86740	60311	147066	97429	218765	104190	257030
BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (M-H)-	304603	207116	220437	237287	229953	244821	56777	35435	34115	35883	50903	72907	30051	29923	24100	31474	55918	24888	77213	83589	70736	121265	82179	376825	296141	79528	91713	98109	140304	77971	91640	50740	38818	59815	65589	45646	85901	56309
CIS-11-EICOSENOIC ACID (M-H)-	325519	437436	514944	310487	404112	454967	447950	163628	157907	194878	97356	183355	276786	352914	151386	119312	291440	352298	161427	284563	564853	185119	141110	235960	321119	41356	66434	161453	104558	1503300	179095	158991	106896	426353	320132	369567	414010	485188
CYTIDINE 5'-DIPHOSPHOCHOLINE (M+CL)-	5218		6474	5747		4424	5309	17094	11201	9817	14972	14942	12804	13663	11368	14100	13281	8013	7307	13281	12044	11928	13182	8138	9847	12463	16449	17781	20267	16492		12317	19739	9634	5556	17606	5145	7705
DEHYDROASCORBIC ACID (M+CL)-	10228	13451	9887	16142		8935	10138	17249		17414	39655	56866			63831	73832	41370	40637				26042	14620	23325	23351	34542	41934	29688	45006									
DOCOSAHEXAENOIC ACID (M-H)-	1002365	1195134	1468027	1469402	2720972	1388593	1553054	1202740	1710792	1393362	782508	1080627	1206431	1644561	620873	885848	937239	760640	1211700	2279056	2377818	631485	494046	771624	956702	410284	738929	1021318	998250	3790684	1361464	1680103	1551909	1757441	1619013	1816679	1488643	2401774
EPIBRASSINOLIDE [ISTD] (M+CL)-	1402437	1926448	1964268	2087604	2373200	1278433	1359297	2860869	2491454	2383779	2158193	2607086	2457155	2877068	2050846	2137605	2163689	1152862	2768002	2830465	1833725	1947116	1495222	1839462	1177071	2402045	2430599	2573538	2525921	2575771	2262745	1688070	1612978	2188990	1284495	1808705	1894771	2466678
EPIBRASSINOLIDE [ISTD] (M+HCOO)-	4204435	5474628	5584718	5773789	6726988	3885362	3995277	7796357	6859366	6768015	6158107	7076792	6672358	7781704	5623196	5987032	6124650	3675946	7383338	8004602	5259637	5275802	4464027	5252565	3716956	6662957	6826271	7237205	7014190	7040623	6313317	4927837	4471481	5989390	3865623	5303074	5462384	6721566
ETHANOLAMINE PHOSPHATE (M-H)-	43232	36565	36313	44300	37344	57953	32151	39666	126917	42792	80495	87008	23781	43082	11841	8402	38998	62204	43894	22690	44965	74366	45884	83138	83818	33521	78819	31541	18851	8173	23835		3253	9018	4126	17492	5760	9945
GLUCOSE (M+CL)-	655863	724862	696322	695557	638881	574148	793367	1687993	1399972	1261921	1633240	1432912			1267180	1310342	1239335	1236029	506017	492123	487075	583533	586912	1191688	1047606	1281025	1305951	1159202	1148261	269385	433211	293212	277086	397467	349282	291695	496588	263150
GLUCURONIC ACID (M-H)-		1126						8337	9884	9253	1208	2251	12716	7640	12365	10022	12062	9842	9462	12961	11024	3265	3061		2326			1749		1050			1626					
GLUTAMIC ACID (M-H)-	1822889	1896131	1792693	1806221	2322748	1834262	1867359	937519	1211004	1109910	357519	400332	882164	999761	394241	455459	661770	347939	1933628	2011942	1978897	1403395	1390260	1302833	1265813	685209	779890	627594	649307	1913154	1592150	1916982	2486986	1723721	1791312	1936426	1645741	1660918
GUANOSINE (M-H)-	147688	206400	132812	176261	197339	98651	78877	151013	141061	136601	102083	143652	110636	115303	59698	69320	112765	31313	219728	179921	123403	129145	55369	129319	115266	39842	42215	57166	104459	291134	394280	182771	149492	263843	225164	257963	244211	212490
GUANOSINE 5'-PHOSPHATE (M-H)-	16492	17048	24547	25658	23708	13561	14380	14509	12869	3322		2431			19262	9420	22771	6849		1139		22855	26057	26918	17375					37068	15554	50093	72659	35224	22002	47375	12968	21059
HYODEOXYCHOLIC ACID (M-H)-	177723	265662	263275	246426	224876	415457	129885	371980	237604	323846	356261	318666	108341	219587	201872	317026	281592	369424	72468	224586	277625	486979	412808	301573	214832	395987	325941	235835	244666	225442	418315	416594	384840	372917	498590	496506	186587	484472
HYPOXANTHINE (M-H)-	791078	1006673	890502	1275954	1660816	927572	873262	1746616	1278921	1328346	1447907	2660957	793968	2574437	426565	592071	284563	220656	2630964	1923005	2056483	1495804	532135	1255852	1633774	1858540	1416198	2011183	1678213	950367	703209	323896	361533	533367	418467	329524	752858	650519
INOSINE (M-H)-	3179164	2238252	2747141	5060587	3352768	3700606	2159129	4387836	4485053	3185261	8909828	9475729	5928288	3821189	3739315	3992869	2827774	2868579	2116163	2377163	1359105	2629991	1398439	2508091	2254978	1950038	2683742	1483781	2859873	11594445	5711156	7962536	9245198	4920626	7610743	8627600	6097347	14131205
ISOCITRIC ACID (M-H)-	52447	78633	62468	40539	100089	73789	69607	70981	137109	24114	118884	72657	1310		52335	122577	117595	50714	137562	168838	192376	39495	61304	43594	2713	84399	136231	6747	15167	57427	99453	30243	123242	170670	93161	169205	175573	80404
KYNURENIC ACID (M-H)-									9536	6969	1683		13997	12654	11256	13879	16820	10567		2668	2733	5472	3004	7477	5569	7691	9665	14834	15882									
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-	58761	80933	81783	84040	96927	57177	53844	115614	96443	95993	85961	104683	95967	112444	79494	84302	87141	49946	104357	106659	76635	79777	62256	78291	52793	100292	98882	108861	104638	94777	89906	66637	58059	82874	48645	64646	74327	91258
LAURIC ACID (M-H)-	5491	6324	4826	4779	5846	4426	5519	4972	6409	5506	4686	5760	6590	8601	4844	6071	6548	4964	6877	12439	11834	5055	4533	5975	5132	4142	4895	5446	6288	5305	5448	3773	4690	4376	4336	3911	5181	4726
LEUCINE (M-H)-	60771	65507	135381	114549	196788	91322	138233	165798	184953	178841	122992	139910	109407	285067	54750	88175	66157	23383	368161	520016	65280	174387	125620	185594	142450	184423	240837	241185	154717	16270	29005	13845	7423	16190	20604	20029	38947	21346
LINOLEIC ACID (M-H)-	83555	95646	112627	95874	120847	129514	112570	153198	202080	164902	239949	266662	250091	455147	160703	192688	214237	261505	480632	767933	726993	137071	117540	104589	124217	125974	179978	221329	178782	109000	109937	94959	55269	113739	86731	72396	125182	87567
MANNITOL (M-H)-	8222	9603	9400	9139	14193	10622		39346	47656	34592	58254	58048	112338	75877	90208	94615	78969	77819	22913	19357	8586	32995	27345	25275	25048	22666	29175	23051	21011	5227	3275	3179	3821	2537			3628	4580
N-ACETYL-ASPARTIC ACID (M-H)-	15916956	19384040	19745288	20626960	22213462	12831591	15681648	4222966	9343789	6363257	1754091	2766038	6325310	4671500	1969850	1747873	3329597	852586	5103514	6651995	3918505	6885262	5916806	8602002	7466434	2286277	3025573	2236985	4161774	18362652	13959593	15410690	16620358	15158803	12676164	15600489	14226472	19875460
N-ACETYL-D-GLUCOSAMINE (M+CL)-	23582	29800	39972	53590	82101	27538	66124	133461	174755	143197	58649	86746	220838	437203	232451	224967	211567	127497	211048	310131	246941	79540	69144	77477	73975	94408	104816	146048	150418	9161	14348	5556	19701	9883	7478	19251	12918	18685
N-ACETYL-DL-METHIONINE (M-H)-	129371	161302	279842	287836	209915	154828	171579	229037	313034	297222	147074	240249	100359	294816	42810	68907	68571	15408	425664	578049	665942	393054	255472	480005	326371	308898	373413	426557	502125	33876	16960	22153	21557	23136	15428	25023	20674	29374
N-ACETYL-L-PHENYLALANINE (M-H)-			1202		3584	1112	2328	1420	2653		1375		5668	6280	3771	3881	5179	1821	3568	4218	2954	1441				1633	1791		1959	6536	2635	3382		4419	2311	1846	1744	4736
N-ACETYLNEURAMINIC ACID (M-H)-	138545	138562	164152	179554	172624	139826	87930		141670	106841			262704	89919				117086	75258	93669	90575	157429		5084	113305		1346	1036		95067	143931	95710	163413	139771	102019	165372	154854	189494
OPHTHALMIC ACID (M-H)-									5911	5010	9617	11301		15708	3016		11582		10318	38698	14627	2677		20413	11948	51604	55626	26238	33283									
OXALOACETIC ACID (M-H)-[-H2O]	403733	436987	436377	426138	423308	404625	415882	452502	450378	489250	476494	457874	451432	427082	466371	455815	471609	488088	431532	422810	435792	451446	482584	429477	428259	471100	462007	450941	431634	355033	377322	360260	342719	381357	345039	350583	390992	362031
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M-H)-								114355	99995	98174	1214	2798	75299	36207	94628	93496	97036	65345	239922	223629	210091	61769	41134															
PALMITIC ACID (M-H)-	1003238	1157766	1277023	979597	1248251	1483579	1226923	558520	694182	490284	339269	642648	692112	610997	405766	332932	778398	885177	1103792	981084	2475647	782617	573832	772685	1031912	319645	325615	503624	358215	2976813	884865	879594	927353	1316697	1012271	2056497	1100509	2569230
PALMITOLEIC ACID (M-H)-	185870	234690	274889	245897	437057	298085	246230	598929	608831	732561	599180	629551	437168	774565	268530	303731	518393	507540	812886	1662202	1652378	255089	219284	322941	359837	238715	382680	608798	454115	233608	146679	168227	105027	113093	117784	205025	220393	238884
PANTOTHENIC ACID (M-H)-	273009	344929	359168	365813	842442	261728	383724	568820	807038	560954	335716	424369	601208	958940	356347	450740	328472	137927	465742	696771	521008	165831	118857	381765	269381	190839	234645	252671	362697	1285770	457890	639686	294737	613653	441441	531821	517379	1165521
RAFFINOSE (M+CL)-		1069			1220			8620	9093	7723	4671	17347	78380	6036	26235	44090	30069	31924	3563	3764	2283	3643	2728			10655	6308	2616	4547		2551	1532	1494					
RIBOFLAVIN (M+HCOO)-		1170			1062			4053	8999	4457	2645	2636	6784	10639	2047	3090	2606		5687	7689	4682			2699	2380	3072	3235	3519	4419	1808	1254			1423		1109	1570	2751
RIBOSE (M+CL)-	10252	12163	18513	27738	28394	15390	17640						10045	7390	4390		6835			16865		8626		29941						22268	23119	17186	22235	48452	13943	16506	31768	
SERINE (M-H)-	6430	5138	5998	5016	7455	6689	8801	5813	4194	6864	4556	3498	2641	4615	1792	2210	2609		8278	9091	10168	6023	6375	7619	10041	7409	8767	7849	6872	2711	2886	3214	4816	3509	3664	3616	3525	
SN-GLYCERO-3-PHOSPHOCHOLINE (M+CL)-		167595	265555	243744			238283	732004	644053	576249	1158541	1042812	1084181	1097617	1050436	1151348	885935	831975	472565	418888	295441	209416	272384	546926	534531	618886	687448	648817	612362			173450						
SN-GLYCERO-3-PHOSPHOCHOLINE (M+HCOO)-	27944	29974	41500	44049	31592	24096	41206	105056	98514	74792	187851	168357	184020	218710	150362	172042	129936	110674	70906	69584		26455	35800	98374		77219	85357	76838	73050		23362	44652	20743			37010	19238	
STEARIC ACID (M-H)-	2336255	3432954	4316742	2724927	3328924	3086518	4583364	705547	1136802	708658	659745	827670	957900	847038	607482	592898	836106	1038788	712967	775592	1556600	1052911	861374	1118874	1361641	541297	547838	680446	527616	3662948	933272	1339888	1452002	1601824	1382216	3554695	1447521	3792772
SUCCINIC ACID (M-H)-	327579	449940	774256	781562	728704	445905	525208	917987	1118325	739600	756372	1155516	964067	1251832	742271	811505	862492	457183	893759	1069718	478285	531815	451051	629808	487746	724527	748920	716078	1014879	118338		23144	76251		32625	48994	19089	245990
SUCROSE (M+CL)-								45091	38582	45590		39193	164808	158094	269148	231969	195381	1040486	89529	77882	69533		30425															
TAURINE (M-H)-	494601	491193	517169	554140	509958	474527	479201	506954	436760	495260	455144	316031	442061	929788	492306	493627	451993	373103	1451845	1574736	1557202	591980	585289	569720	555822	350987	404653	471621	465256	2121297	1893544	2372062	2745989	1925746	1903231	2736654	1762277	2663272
THYMIDINE (M-H)-																														12066	7636	11978	6721	22146	8223	10266	13102	16644
TRIACONTANOIC ACID (M-H)-								30805	11404	9642	3343	17670	26476	11871	36033	16906	51088	57819	7264	2855	16556	3309	3820	6451	8709			18760	8263							1454	1256	
URIC ACID (M-H)-	37846		57873	45613			42814	254371	233397	241026	125050	103866	450772	1476747	1023936	1147068	1044402	531287	1175511	2458540	1637893	752447	478342	205472		695013	734322	1025530	1292220	26812					16895			
URIDINE (M+HCOO)-	31181	39896	23240	44256	65424	17300	21677	23731	29416	20350	20484	22547	67296	13463	20606	28715	11062	11503	11207	6241	4791	21451	4404	10264	20097	49773	24591	10657		138466	102244	69654	61439	55672	61540	57801	69013	76961
URIDINE (M-H)-	209823	323450	202241	296458	454605	204983	149400	153663	228096	138850	128578	198493	511697	120922	124248	220281	113225	76169	97512	62030	39757	105344	42370	122829	131197	164578	149839	79280	140419	582069	844898	483746	347517	655763	454324	425488	253840	525789
URIDINE-5-MONOPHOSPHATE #2 (M-H)-	19517	20186	45938	54775	19910	11667	58799	25576	7790	5785		8424	61740	30955	138625	50675	88507	53176	4004	3002	1435	22038	19457	19952	28721					63093	6740	24392	72688	52981	38051	57817		28612
URIDINE-5-MONOPHOSPHATE (M-H)-	21449	10850	59057	30144	23991	15290	72202	32868	8593	6841		9843	59457	39707	156097	65005	131577	73527	5097		1791	27887	22399	24764	36030					59265	7716	23752	89263	75625	69823	73756	49821	35427
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
16:0 LYSO PC (M+HCOO)-	495.3322	22.261		460602
16:0-18:0 PC (M+CL)-	761.6046	25.571		18631368
18:0 LYSO-PE (M-H)-	481.3164	22.702		9547068
2-AMINOETHYL DIHYDROGEN PHOSPHATE (M-H)-	141.0181	0.646		1015
3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)-	162.0527	1.622		1662
ARACHIDONIC ACID (M-H)-	304.2407	22.73		444899
BEHENIC ACID (M-H)-	340.3334	24.11		8215
BENZOIC ACID (M-H)-	122.0363	4.982		243
BETA-ALANINE (M-H)-	89.0474	0.7		239
BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (M-H)-	240.1215	0.627		112072
CIS-11-EICOSENOIC ACID (M-H)-	310.2872	23.278		5282768
CYTIDINE 5'-DIPHOSPHOCHOLINE (M+CL)-	488.1073	0.703		13804
DEHYDROASCORBIC ACID (M+CL)-	174.018	0.7		440667
DOCOSAHEXAENOIC ACID (M-H)-	328.2408	22.713		445580
EPIBRASSINOLIDE [ISTD] (M+CL)-	480.346	19.835		115196
EPIBRASSINOLIDE [ISTD] (M+HCOO)-	480.3461	19.837		115196
ETHANOLAMINE PHOSPHATE (M-H)-	141.0182	0.668		1015
GLUCOSE (M+CL)-	180.0654	0.639		5793
GLUCURONIC ACID (M-H)-	194.0407	0.664		94715
GLUTAMIC ACID (M-H)-	147.0533	0.656		33032
GUANOSINE (M-H)-	283.0911	1.865		6802
GUANOSINE 5'-PHOSPHATE (M-H)-	363.057	1.012		6804
HYODEOXYCHOLIC ACID (M-H)-	392.2949	22.836		5283820
HYPOXANTHINE (M-H)-	136.0382	1.139		790
INOSINE (M-H)-	268.0813	1.853		6021
ISOCITRIC ACID (M-H)-	192.0267	0.697		5318532
KYNURENIC ACID (M-H)-	189.0423	4.956		3845
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-	206.0836	3.666		16217285
LAURIC ACID (M-H)-	200.177	21.788		3893
LEUCINE (M-H)-	131.0939	1.57		6106
LINOLEIC ACID (M-H)-	280.2403	22.758		5280450
MANNITOL (M-H)-	182.0771	0.664		6251
N-ACETYL-ASPARTIC ACID (M-H)-	175.0479	1.002		65065
N-ACETYL-D-GLUCOSAMINE (M+CL)-	221.0886	0.689		446101
N-ACETYL-DL-METHIONINE (M-H)-	191.0613	4.042		448580
N-ACETYL-L-PHENYLALANINE (M-H)-	207.0893	7.702		74839
N-ACETYLNEURAMINIC ACID (M-H)-	309.1026	0.687		444885
OPHTHALMIC ACID (M-H)-	289.1265	1.224		7018721
OXALOACETIC ACID (M-H)-[-H2O]	132.0035	0.596		970
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M-H)-	327.095	2.283		83944
PALMITIC ACID (M-H)-	256.2406	22.869		985
PALMITOLEIC ACID (M-H)-	254.2247	22.608		445638
PANTOTHENIC ACID (M-H)-	219.1106	3.248		6613
RAFFINOSE (M+CL)-	504.167	0.706		439242
RIBOFLAVIN (M+HCOO)-	376.1388	7.655		493570
RIBOSE (M+CL)-	150.0513	0.697		5779
SERINE (M-H)-	105.0424	0.623		617
SN-GLYCERO-3-PHOSPHOCHOLINE (M+CL)-	257.1018	0.669		439285
SN-GLYCERO-3-PHOSPHOCHOLINE (M+HCOO)-	257.1005	0.701		439285
STEARIC ACID (M-H)-	284.2719	23.207		5281
SUCCINIC ACID (M-H)-	118.0266	1.318		1110
SUCROSE (M+CL)-	342.1152	0.7		5988
TAURINE (M-H)-	125.0144	0.64		1123
THYMIDINE (M-H)-	242.0896	2.753		5789
TRIACONTANOIC ACID (M-H)-	452.4589	28.776		10471
URIC ACID (M-H)-	168.0282	1.061		1175
URIDINE (M+HCOO)-	244.069	1.378		6029
URIDINE (M-H)-	244.0695	1.377		6029
URIDINE-5-MONOPHOSPHATE #2 (M-H)-	324.0329	0.874		6030
URIDINE-5-MONOPHOSPHATE (M-H)-	324.0347	0.865		6030
METABOLITES_END
#END