#METABOLOMICS WORKBENCH araskind_20170619_111346 DATATRACK_ID:992 STUDY_ID:ST000697 ANALYSIS_ID:AN001082 PROJECT_ID:PR000494
VERSION             	1
CREATED_ON             	July 1, 2017, 4:34 pm
#PROJECT
PR:PROJECT_TITLE                 	Psoriasis studies
PR:PROJECT_TYPE                  	MS analysis
PR:PROJECT_SUMMARY               	Metabolomics of Psoriasis
PR:INSTITUTE                     	University of Michigan
PR:DEPARTMENT                    	Dermatology
PR:LABORATORY                    	Gudjonsson Lab
PR:LAST_NAME                     	Gudjonsson
PR:FIRST_NAME                    	Johann
PR:ADDRESS                       	Ann Arbor, MI
PR:EMAIL                         	johanng@med.umich.edu
PR:PHONE                         	734-615-4508
#STUDY
ST:STUDY_TITLE                   	Cytokines correlation with metabolomic profiling of psoriatic and normal skin
ST:STUDY_TYPE                    	MS analysis
ST:STUDY_SUMMARY                 	These experiments are cytokine stimulations (TNF, IL-17, IFNg) of three
ST:STUDY_SUMMARY                 	keratinocyte lines (HAHA, PAK and BS4). Aim is to determine the metabolic
ST:STUDY_SUMMARY                 	changes induced by these cytokines and correlate with metabolomic profiling of
ST:STUDY_SUMMARY                 	psoriatic, uninvolved and normal skin.
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                	2
#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           	SU0011663	S00017231	Cell Type:HAHA | Stimulation:Untreated	
SUBJECT_SAMPLE_FACTORS           	SU0011663	S00017232	Cell Type:HAHA | Stimulation:TNF-alpha	
SUBJECT_SAMPLE_FACTORS           	SU0011663	S00017233	Cell Type:HAHA | Stimulation:IL-17A	
SUBJECT_SAMPLE_FACTORS           	SU0011663	S00017234	Cell Type:HAHA | Stimulation:TNF-alpha+IL-17A	
SUBJECT_SAMPLE_FACTORS           	SU0011663	S00017235	Cell Type:HAHA | Stimulation:IFN-G	
SUBJECT_SAMPLE_FACTORS           	SU0011663	S00017236	Cell Type:PAK | Stimulation:Untreated	
SUBJECT_SAMPLE_FACTORS           	SU0011663	S00017237	Cell Type:PAK | Stimulation:TNF-alpha	
SUBJECT_SAMPLE_FACTORS           	SU0011663	S00017238	Cell Type:PAK | Stimulation:IL-17A	
SUBJECT_SAMPLE_FACTORS           	SU0011663	S00017239	Cell Type:PAK | Stimulation:TNF-alpha+IL-17A	
SUBJECT_SAMPLE_FACTORS           	SU0011663	S00017240	Cell Type:PAK | Stimulation:IFN-G	
SUBJECT_SAMPLE_FACTORS           	SU0011663	S00017241	Cell Type:BS4 | Stimulation:Untreated	
SUBJECT_SAMPLE_FACTORS           	SU0011663	S00017242	Cell Type:BS4 | Stimulation:TNF-alpha	
SUBJECT_SAMPLE_FACTORS           	SU0011663	S00017243	Cell Type:BS4 | Stimulation:IL-17A	
SUBJECT_SAMPLE_FACTORS           	SU0011663	S00017244	Cell Type:BS4 | Stimulation:TNF-alpha+IL-17A	
SUBJECT_SAMPLE_FACTORS           	SU0011663	S00017245	Cell Type:BS4 | Stimulation:IFN-G	
SUBJECT_SAMPLE_FACTORS           	SU9999996	S00017526	Cell Type:POOLED | Stimulation:POOLED	
#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                      	POSITIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	peak area
MS_METABOLITE_DATA_START
Samples	S00017231	S00017232	S00017233	S00017234	S00017235	S00017236	S00017237	S00017238	S00017239	S00017240	S00017241	S00017242	S00017243	S00017244	S00017245
Factors	Cell Type:HAHA | Stimulation:Untreated	Cell Type:HAHA | Stimulation:TNF-alpha	Cell Type:HAHA | Stimulation:IL-17A	Cell Type:HAHA | Stimulation:TNF-alpha+IL-17A	Cell Type:HAHA | Stimulation:IFN-G	Cell Type:PAK | Stimulation:Untreated	Cell Type:PAK | Stimulation:TNF-alpha	Cell Type:PAK | Stimulation:IL-17A	Cell Type:PAK | Stimulation:TNF-alpha+IL-17A	Cell Type:PAK | Stimulation:IFN-G	Cell Type:BS4 | Stimulation:Untreated	Cell Type:BS4 | Stimulation:TNF-alpha	Cell Type:BS4 | Stimulation:IL-17A	Cell Type:BS4 | Stimulation:TNF-alpha+IL-17A	Cell Type:BS4 | Stimulation:IFN-G
1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+	30934	36530	39079	38930	43265	35905	39434	39791	40487	45386	43940	44613	40836	51502	58294
1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+										2414					2489
1-METHYLNICOTINAMIDE (CAS# ); M+					10774										
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O]	759557	486684	443480	785036	437757	244007	269460	167700	103189	336691	531927	397622	609829	411394	813343
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+	72276		87040	52087	55973	52218		118489	110234	184609	186438	395351	167109	137988	142098
1-PHENYLETHANOL (CAS# 1445-91-6); (M+H)+[-H2O]										14358					
10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+NA)+	11478	6727	9587	10432	9790	10862	9234	10265	8722	13518	11143		9776	10174	16098
16:0 LYSO PC (CAS# 17364-16-8); (M+H)+					14729		6577			15333			14743	10428	27955
16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+	291226	241729	299787	243452	317756	202547	103071	166445	170155	257125	233098	404718	332196	60179	609886
16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+	34352	67050	14336	182283	91679	74578	90641	93550	9251	42822	416865	36410	179704	350155	332230
18:0 LYSO-PE (CAS# 69747-55-3); (2M+H)+	1247				1018						1023				
18:0 LYSO-PE (CAS# 69747-55-3); (2M+NA)+	6925		6857	5274	1280		4977	5119	4325	5207	4990		6128	4324	5977
2'-DEOXYGUANOSINE (CAS# 961-07-9); (2M+H)+		9768		2451		2427				7770				2245	
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+	100059	114324	223472	226817	528516	865464	289604	1433647	76948	1387975	1969612	2382960	901694	1556801	1717794
2'-DEOXYINOSINE (CAS# 890-38-0); (2M+NA)+					5148										
2'-DEOXYINOSINE (CAS# 890-38-0); (M+H)+					9577										
2'-DEOXYINOSINE (CAS# 890-38-0); (M+NA)+				12683	59214	25002			10588				12261	12589	81556
2-METHYLMALEATE (CAS# 498-23-7); (M+H)+	111950					80510	20548	21978		46033	96662				
2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O]	46339	31972	39493	28743	139465	144951		22513	179351	142580	42937		280465	209891	50684
20:0 LYSO PC (CAS# 108341-80-6); (M+H)+	28028		33565	15515					14962		13743			22049	
20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+		26768			9829								2472		2334
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+		237842		590365	341201	240497	420744	508234	38519	52019	2001531		342332	1184923	1259147
25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+NA)+															12628
3-AMINO-4-HYDROXYBENZOIC ACID (CAS# 1571-72-8); (M+H)+	6734			3958	4696			3828							
3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O]	5505	6232	6268	10066	6021	3658	6501	5606	5658	8616	1122		2307	6027	2631
3-DEHYDROXYCARNITINE (CAS# 407-64-7); (M+H)+	30553		32681			79079		64617	61457		53645	71531	87527		45846
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+			3920						1851	6108				7512	
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+NA)+		3280	5779	6080	3484		2417		3310	6723			3010	4921	3222
3-METHYL-2-BUTENAL (CAS# 107-86-8); (M+NA)+	1216	1176	1444	1579	2249	1780	1062		3282	1821			1250		
3-METHYLADENINE (CAS# 5142-23-4); (M+NA)+	16401	18470	20460	19197	23292	32566	24645	29372	25411	39425	27242	28432	42495	32971	40412
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+		4977			5070				1672						
3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+NA)+				1347											
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+		77501			32107						10201				
4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4); (M+H)+[-H2O]							437104	590301		557724			209622	197619	144183
4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M+H)+	8134			4271				2565		3175		1706		3322	2567
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+	7732	1815	5748	3610	3334			2333		1418	2974		2175		
4-PYRIDOXATE (CAS# 82-82-6); (M+H)+	19408	8536	11221	10088	11551	8806	9909						7072	8466	
4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M+H)+	5922		4205	3835						3638			1866	3755	
5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+H)+	57053	39513	39457	33165	387765	39656	46165	25675	21676	409731	37177	37958	11771	30703	469464
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+	310978	224813	307001	353391	264191	223206	223792	220293	202659	277016	256084	336596	226211	276427	402275
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+	159369	127123	180475	174807	126545	116541	86908	118994	125307	129879	116299	157584	129913	136459	150414
5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+	923137	1135869	1072656	1185933	51407	2994	1014216	1184452	1407246	17025	1252459	18632	45037	2131810	1238664
5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+	4649														
5-OXOPROLINE (CAS# 4042-36-8); (M+H)+	3586786	3659285	3441154	3650429	3892448	3115473	3383523	3402563	3763277	3942215	4032471	3402904	3540772	4310134	3768408
5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O]	25323	17699	7187	99415	47606	111731	79459	85260	6445	51916	222271	43810	215952	164492	138799
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+		4977			5070				1672			1002			
ABRINE (CAS# 526-31-8); (M+H)+				6262								12749			
ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+NA)+							2064					2370		2045	3542
ACETOACETATE (CAS# 541-50-4); (M+H)+		11948				35342	45897	10899				11519			
ACETYLCHOLINE (CAS# 51-84-3); M+	5293		4640	4707		2973	5542	7254	3080	4320	12474	3063		7743	9070
ADENINE (CAS# 73-24-5); (M+H)+	2488510	2127813	1966728	1747601	1923297	1119288	1396241	1403126	1444921	2026279	1734847	1346178	1245279	1609506	1527261
ADENOSINE (CAS# 58-61-7); (M+H)+	100059	114324	223472	226817	528564	858381	58400	1430397	76948	1387975	1969612	2382960	901686	1551741	1717794
ADENOSINE 5'-DIPHOSPHATE (CAS# 58-64-0); (M+H)+	16731	21919	40282	34319	42595	65451	52578	50203	148525	53480	67148	275811	63798	79453	137128
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (2M+H)+								9591		1927		4498		6871	6639
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+	116159	112957	110060	137200	113057	275907	266992	689562	411118	279366	728272	537332	382392	734128	610883
ADP-RIBOSE (CAS# ); (M+H)+[-H2O]	1671	1611		1822	1681	1527	1340	1821		1538	1836			2006	2483
AHBA (CAS# 76045-71-1); (M+H)+	6734	4200		3958	4696		4787	3828	4798		3167				
ALANINE (CAS# 56-41-7); (M+H)+										1392	1151			1382	
ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O]			3920						1851	6108				7512	
ALLOSE (CAS# 2595-97-3); (M+NA)+[-H2O]		3280	5779	6080	3484		2417		3310	6723			3010	4921	3222
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+		31049								53037					
ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O]											3287				
AZELAIC ACID (CAS# 123-99-9); (M+NA)+	21548	36560	15223	11475	27200		6394		15792	10445	15107	22369	12828	8000	14444
BENZOIN (CAS# 119-53-9); (M+NA)+									1757						
BETA-ALANINE (CAS# 107-95-9); (M+H)+					5561		6832	3787							
BETA-MALTOSE (CAS# 69-79-4); (M+NA)+								2760						1089	
BETAINE (CAS# 107-43-7); (M+H)+	894167	122393	345604	1165634	50946	2994	1004552	331206	1391055	17813	1254935	18900	42706	1753333	1207723
BETAINE (CAS# 107-43-7); (M+NA)+	16482	14682		6500	36395		14323	37492	2258		12015		15208	45395	3493
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+	1662341	1831411	1461424	794092	858844	710412	692159	712005	716878	752054	1064514	739081	867259	791010	949345
BOC-ALA-OH (CAS# 15761-38-3); (M+NA)+	5054		5739		6427	7741			4286						11739
CADAVERINE (CAS# 462-94-2); (M+NA)+	6639	6188	4960	3782	5316	1951	3961		1678	1646	3797	1149		4595	2819
CALCIDIOL (CAS# 19356-17-3); (M+NA)+												6434			
CARNOSINE (CAS# 305-84-0); (M+H)+					13677					6173					
CELLOBIOSE (CAS# 528-50-7); (M+NA)+														1089	
CHOLATE (CAS# 81-25-4); (M+NA)+					13000										
CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O]	25323	17699	7187	99564	47606	111731	79459	85260	6445	51916	222271	43810	215952	164551	138799
CHOLINE (CAS# 62-49-7); M+	58619	67866	58944	62583	62543	36622	32711	37612	76508	34509	64779	38275	92499	75700	77495
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+	138750	120715	144444	311324		182414	115994	153798	11206	86480	171928	10967	21442	329617	229158
CIS-VACCENIC ACID (CAS# 506-17-2); (M+K)+	5150	4886	8194					13201			17555				
CIS-ZEATIN (CAS# 1637-39-4); (M+H)+	7179219	5380901	5836791	5783493	5413091	5861981	5396116	4400587	4413215	6207770	5781374	6025213	1759280	5540730	6262552
CITRATE (CAS# 77-92-9); (M+NA)+	39460	35507	28255	28828	31324	24324	22124	28510	21157	26676	27178	25785	32446	38435	35478
CITRULLINE (CAS# 372-75-8); (M+H)+										5520		3841	1829	6022	
CITRULLINE (CAS# 372-75-8); (M+NA)+								1869							1361
CORTISOL (CAS# 50-23-7); (M+NA)+		35052								7482		9731			
CREATINE (CAS# 57-00-1); (M+H)+	92675	148227			276773	319669	255473	313017		268250	166288		261457	201520	208931
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+H)+								1105				1146	1640	1676	1841
D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+[-H2O]	4515	7043	6412	12573	10340		71754	146877	13394	3363	443097	7634	7352	350773	21217
D-GALACTOSAMINE (CAS# 7535-00-4); (M+NA)+	10502						9045	9784			14063	13550		9724	
D-GLUCOSAMINE (CAS# 3416-24-8); (M+NA)+	10502						9045	9784			14063	13550		9724	
D-MANNOSAMINE (CAS# 14307-02-9); (M+H)+[-H2O]	4515	7043	6412	12573	10340		71754	146877	13394	3363	443097	7634	7352	350773	21217
D-MANNOSAMINE (CAS# 14307-02-9); (M+NA)+	10502						9045	9784			14063	13550		9724	
DAMP (CAS# 653-63-4); (M+H)+	21890	17961	16297	15039	10918		7691	20580			6689		5968		3170
DEBRISOQUIN (CAS# 581-88-4); (M+H)+	10311	2085	5378			2482					4980	12891		1178	19767
DECANOATE (CAS# 334-48-5); (2M+NA)+	28530							8511		52089					
DEOXYCHOLIC ACID (CAS# 83-44-3); (2M+NA)+					29407										
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+		3620	10621	3099	354245										
DESLORATADINE (CAS# 100643-71-8); (M+H)+														1848	
DESMOSTEROL (CAS# 313-04-2); (M+H)+[-H2O]						3211	3086			3739	5484		4492		6957
DGDP (CAS# 653-63-4); (M+H)+	21890	17961	16297	15039	10918		7691	20580	13266		6689		5968	4667	3170
DGMP (CAS# 902-04-5); (M+H)+	67913	54909	59749	78991	72826	110902	112681	182995	121674	118726	169461	192437	113698	160732	201597
EDTA (CAS# 60-00-4); (M+NA)+	2490							1325			1256				
ELAIDIC ACID (CAS# 112-79-8); (M+NA)+	5276	12952	8773	4256	5584	3887	7148	10990	2291		9825	7922	7219	6789	9458
ETHANOLAMINE (CAS# 141-43-5); (2M+NA)+[-H2O]	2862	3673	3088	2419						2327					
FERULATE (CAS# 1135-24-6); (M+H)+[-H2O]								1083							
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M+H)+	6128		2640		8847	7431		1440		4765	1638	6816		6300	9464
FOLIC ACID (CAS# 59-30-3); (M+H)+	7043	4736	4257	3518	2738			2197	1897	5009		1454	1298	3443	3403
FOLIC ACID (CAS# 59-30-3); (M+NA)+	5694	3323	3136	2848	2883		2489	1787	1316	4240	3966	1432	1346	2046	2429
FRUCTOSE (CAS# 57-48-7); (M+NA)+										1229				3593	1140
GALACTURONIC ACID (CAS# 91510-62-2); (M+NA)+[-H2O]				1910			1063	1447	1948	1242				1825	1013
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+	5926														
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+[-H2O]	41882	39999	47435	44766	43024	63035	58600	54677	50940	47112	36832	49400	48290	29580	37625
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+		31049								53037					
GDPGLUCOSE (CAS# ); (M+NA)+	1350		1292												1049
GDPMANNOSE (CAS# ); (M+H)+												1623			1425
GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O]								2760							
GLUCOSE (CAS# 50-99-7); (M+NA)+										1229				3593	1140
GLUTAMATE (CAS# 56-86-0); (M+H)+	1423						12777				9985	14890	29655		
GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O]	93324	111062	135012	125106	37706	14216	191710	291820	253884	81853	286445	291916	31772	19872	268180
GLUTAMINE (CAS# 56-85-9); (M+NA)+				2122									3641		
GLUTATHIONE (CAS# 27025-41-8); (M+H)+	824597	814682	573514	643549	771523	623001	629261	671404	479366	595916	579205	578189	653505	413005	770367
GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2						336113	361395	413239				317017	509135		
GLYCERALDEHYDE (CAS# 367-47-5); (2M+NA)+[-H2O]		3280	5779		3484		2417		3310	6723					
GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+[-H2O]			6340	4018			3117	5210			5831	3033			
GUANINE (CAS# 73-40-5); (M+H)+		97653	94704	98219		99260	94319	102807			138696				
GUANOSINE (CAS# 118-00-3); (M+H)+	330076	230865	288952	291455	197673	168309	192035	169361	169878	146299	176715	218233	157298	291597	306106
GUANOSINE (CAS# 118-00-3); (M+NA)+			64049		34013					31142		19482			25437
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (2M+H)+							1452								
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M+H)+	6604	5334	3253	12283	4425	7462	16634	24585	22640	9192	31624	16555		37384	31206
HIPPURATE (CAS# 495-69-2); (M+NA)+									3132					1717	
HOMOVANILLATE (CAS# 306-08-1); (M+H)+		8452			5070										
HYPOXANTHINE (CAS# 68-94-0); (M+NA)+											4019				
IMIDAZOLE-4-ACETATE (CAS# 645-65-8); (M+H)+												1888			
INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+					10262										
INDOLE-3-ACETAMIDE (CAS# 879-37-8); (M+NA)+		12777	12045	11642				10906	8780				9236	9416	
INOSINE (CAS# 58-63-9); (M+H)+		12060	11110				35868	106084	96706	34039	143778	60469		85290	174122
INOSINE (CAS# 58-63-9); (M+NA)+	237057	97836	97675	101953	63281	112165	137189	760444	236025	152213	365456	196557	95548	282430	327018
ISOLEUCINE (CAS# 73-32-5); (M+H)+	14200000	12900000	13400000	13900000	13500000	13300000	13100000	14300000	14400000	14900000	14700000	15900000	14400000	16500000	16700000
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+	7532	3706	4964	5081	4642	5630	3759	3845	3769	7051	7217	7789	4090	4801	5878
KYNURENINE (CAS# 343-65-7); (M+H)+	12854	6526	17793	18400	100328	17286	13830	11709	1971	166126	18027	13712		16532	348614
KYNURENINE (CAS# 343-65-7); (M+NA)+					11421					21236					40438
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O]								39791							
L-ARGININE (CAS# 74-79-3); (M+H)+		104827	77822						174575			7570	18530	110350	7532
L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M+H)+					13490	4643									
L-CARNITINE (CAS# 541-15-1); (M+H)+	2267	5115	5013	4033	7321	8860	4376	5884	6642	6434	5086	7271	15312	6089	5353
L-HISTIDINE (CAS# 71-00-1); (M+H)+	33662	52348	70604	47934	64666	45149	45685	39252	73364	48047	34146	31011	61104	64174	48944
L-HISTIDINOL (CAS# 4836-52-6); (M+H)+						1253									
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+	254930		192187	214825	209290	241944	220914	227349	152910	255921	232776	245104	182786	225543	312025
LEUCINE (CAS# 328-39-2); (M+H)+	14200000	12900000	13400000	13900000	13500000	13300000	13100000	14300000	14400000	14900000	14700000	15900000	14500000	16500000	16700000
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+				1142											3269
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O]		10497		1414			1993			5460	2254		1786		1265
LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+						5615									
MALATE (CAS# 636-61-3); (M+NA)+								1418							
MELANIN (CAS# 8049-97-6); (M+H)+	27410	27347									19687			20430	
METHIONINE (CAS# 63-68-3); (M+H)+	2699826	2678276	2697159	2853829	2589199	2442666	971033	2700888	2840376	3098798	3440750	3518169	3083524	4074302	3812263
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)+														2197	1993
METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+		19207			23618	20334	21112	32081	15486	22794	35861	20313	39631	29973	30960
MYO-INOSITOL (CAS# 87-89-8); (M+NA)+										1229					1140
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+[-H2O]		1626	6158			13330						2644	5243	1266	
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+													7119		
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+	13178	14174	15805	23841	74520	25138	27366	25340	21234	77678	23990	28023	21324	22209	109337
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+[-H2O]	3382	1680	20460	9592	24729	9947	10430	29372	2939	23514	6291			6088	31447
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)+	77931	68589	83002	77464	202051	50773	67208	61511	58297	217930	57123	55877	40258	63941	241874
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+	4013														
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+	29767		21451	19385	20806	18198	23420	23818	11685	22626	33540	22711	16090	30644	37464
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+	2909			9060			12777	10383			13168	17106	29655	20228	
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O]	99667	172617	140642	156104	3892448	275269	179399	302898	253884	174101	297014	298422	344213	318679	
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+NA)+														1861	
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+													16698	34501	
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+[-H2O]									38499						
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+	42877	26003	5151	81496	47140	4522	4787	2334	79917	5883	44545	39863	3978	5940	6043
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+	10854	8007	7444			8878	8768	9995	5508	10667	7977	7663		7916	15433
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+[-H2O]	1214	1626	4438			13330						2644	5243	1266	
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+NA)+									3433						
N-ACETYLPUTRESCINE (CAS# 18233-70-0); (M+H)+	62387	74533	53811	64118	113566	89422	72312	64489	88472	67293	71352	80640	56606	72503	59794
N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+						1575			32053		32445			27813	
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+													7676		
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+	26961	18497	23836	13158	17347		17969	13631	29927	11517	25181	19437	14547		21314
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+	2909						12777				13168	15663	29655		
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+NA)+														1861	
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+		4861											6052	4614	
N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+		6328	8610	9786	3726	3537		10668	9793	10710	6560		19073	13261	6401
N1-ACETYLSPERMINE (CAS# 77928-70-2); (M+H)+	5423		4358	2756				4356	1598	2779	2893		6168	7324	
N6-(DELTA2-ISOPENTENYL)-ADENINE (CAS# 2365-40-4); (M+NA)+												5532			
NAD (CAS# 53-84-9); (M+2H)+2	4372	8527	8261	9514		9355	9178	12729	10366	9387	9667	9113	9226	11952	11330
NAD (CAS# 53-84-9); (M+H)+	126488	101767	108198	117832	104239	106015	108811	106749	85061	115121	81721	90907	99948	105011	137221
NAD (CAS# 53-84-9); (M+NA)+	19711	6400	12809	11904	5011	6621	6599	6107	4004	9335	5745	6237	3762	6346	8088
NICOTINAMIDE (CAS# 98-92-0); (M+H)+	14574	24360	39932	34885	119371	123177	96016	207632	187510	241966	211668	194091	106379	141051	422140
NICOTINE (CAS# 54-11-5); (M+H)+		15468			6499					7568			16140		3743
NORLEUCINE (CAS# 327-57-1); (M+H)+	14200000	12900000	13400000	13900000	13500000	13300000	13100000	14300000	14400000	14900000	14700000	15900000	14500000	16500000	16700000
NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O]	1361208	1298638	535761	1578111	1963608	1293006	1168236	1443813	1441738	1292378	1382750	1409199	1183346	1350676	1607626
NORVALINE (CAS# 6600-40-4); (M+H)+	923144	1135869	1069552	1184788	1105354	967619	1015979	1192884	1410017	1185538	1280793	1378051	1691214	2250537	1238664
NORVALINE (CAS# 6600-40-4); M+[-CO2H]	620780	693417	678840	767315	663054	655573	622566	697392	795783	717443	822953	897105	1081104	987376	751166
O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+	53179	51250	48246	59776	73146	41832	57051	44786	39927	90155	57896	54290	51733	63642	119050
OLEIC ACID (CAS# 112-80-1); (M+NA)+	60747	426531	70941	348389	200078	36157	38326	308914	318748	50216	29660	9802	53532	54484	50464
OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+	10980	11492	11724	12254			13941	13410	5513		23245	14759		14504	
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2						336113	361395	413239				317017	509135		
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+	824597	814682	573514	643549	771523	623001	629261	671404	479366	595916	579205	578189	653505	413005	770367
PALATINOSE (CAS# 343336-76-5); (M+NA)+								2760						1089	
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+					1902	2805	1908			2885	1720				
PANTOTHENATE (CAS# 79-83-4); (M+H)+	33263	17630					20107		10665	23831	17230				
PANTOTHENATE (CAS# 79-83-4); (M+NA)+	138669	73875	79129	60915	51785	44937	60968	53327	26165	73374	36032	57287	31896	41736	97405
PARAXANTHINE (CAS# 611-59-6); (M+NA)+															1193
PHENYLALANINE (CAS# 63-91-2); (M+H)+	1361208	1298638	535761	486772	553378	1293006	1168236	448426	1441738	381854	659446	455401	513943	414205	530267
PHENYLALANINE (CAS# 63-91-2); (M+NA)+			17718	12049	17648			14574		12766	21852	15229	20226	8867	
PINITOL (CAS# 10284-63-6); (M+NA)+														2197	1993
PROLINE (CAS# 147-85-3); (M+H)+	458306	575162	615297	693705	643949	670914	593364	762326	854482	667524	832208	997478	1318204	1071709	1062695
PROLINE (CAS# 147-85-3); (M+NA)+	5637			5431		3078	7332	4217	5036	6196		7849	15138	13098	4781
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+					2834										
PURINE (CAS# 120-73-0); (M+H)+	817366	474366	578133	257328	1078143	760430	279851	176380	1294707	1002872	344768	301795	1312319	821158	283573
PURINE (CAS# 120-73-0); (M+NA)+		8861	5560		14477	5886	10841	7996				3680	2821		18386
PUTRESCINE (CAS# 110-60-1); (M+H)+	8414	8600	18199	29110	8028	4227	5326	22096	40161	12983	6302	10278	12981	24371	8429
PYRIDOXAL (CAS# 66-72-8); (M+H)+		1051						1638						3293	1783
PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O]	2238							6000		8611				5468	12324
PYRIDOXINE (CAS# 65-23-6); (M+H)+	9767				5639					2377					
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+	34032	41397	40645	25894	23425	19784	25159	33609	32144	81137	30932	39412	31164	28893	30820
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+	175771	111071	119401	120699	145212	116895	131022	118092	49828	103416	108072	143188	90169	94311	244665
S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+	41453	38751	36298	37332	47678	17218	38810		43861	35301	36532	27311	43109	52551	7016
SARCOSINE (CAS# 107-97-1); (M+H)+					5561		6832								
SERINE (CAS# 56-45-1); (M+H)+		12476	13320	14268	13342	12169	10475		13790	14429	12594	18553	13143	19180	17338
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+	2019397	269111	285041	367618	248766	780845	430901	595978	768964	316884	4677124	749906	1265683	674441	449424
SPERMIDINE (CAS# 124-20-9); (M+H)+	273489	59429	61612	13828	112631	13696	104819	122041	4430	74307	224593	159480	140040	118939	119811
SUBERIC ACID (CAS# 505-48-6); (M+NA)+	14037	23017			8445		3107	4123	4898	6877	3199	8823			2900
SUCROSE (CAS# 57-50-1); (M+NA)+								2760						1089	
TAUROLITHOCHOLATE (CAS# 516-90-5); (2M+H)+			3942												
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+	1086														2342
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+[-H2O]	6606							1219							
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+			1950												
THIAMIN (CAS# 59-43-8); M+	35087	31559	40859	44216	37832	39330	41313	44300	52578	41920	40845	51298	58874	53721	37490
THREONINE (CAS# 72-19-5); (M+H)+[-H2O]	30934	36530	39079	38930	43265	35905	39434	39791	40487	45386	43940		40836	51502	58294
THYMINE (CAS# 65-71-4); (M+H)+						1112	2051			1860					3237
THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M+NA)+		6885	11864		10597	9290		4094	6085	14585			5375	10206	
TRANS-3'-HYDROXYCOTININE (CAS# 34834-67-8); (M+NA)+						1388	2035		2725			6671		1176	
TRICARBALLYLIC ACID (CAS# 99-14-9); (M+H)+[-H2O]											3108			12394	
TRYPTAMINE (CAS# 61-54-1); (M+H)+										3283					
TRYPTOPHAN (CAS# 73-22-3); (M+H)+	3462234	2338645	2671421	2680172	2152232	2258688	2414530	2578814	1531647	2806992	2983440	3014201	2288888	2819378	3434914
TRYPTOPHAN (CAS# 73-22-3); (M+NA)+	1759258	1329147	1414069	1220741	969338	1059487	1043280	1169802	770149	1250045	1264666	1300441	1018384	1277420	1360452
TRYPTOPHANAMIDE (CAS# 20696-57-5); (M+NA)+	22438	19441	20595	20738		13708		2321		6159	18459	1479	4267	3770	1603
TYROSINE (CAS# 60-18-4); (M+H)+	2599783	3957850	2654950	2884900	2017902	2130782	4313037	2462272	3454380	5063829	5126022	3358085	3902920	3126848	6002115
TYROSINE (CAS# 60-18-4); (M+NA)+	22464									22165					
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+NA)+	21977	36369	32231	25356	3399	23858	9474	12629	9021	4562	11644	15731	15398	19871	3282
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+H)+						1706									
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+NA)+	26229		16562	13147		17002		8560				9483	1381	10173	
URSODIOL (CAS# 128-13-2); (M+NA)+		3620	10621		354245										
VALINE (CAS# 72-18-4); (M+H)+	923144	1135869	1069552	1184788	1101732	967619	1013135	1293934	1409154	1185719	1279531	1378051	1694747	2137953	1238664
VALINE (CAS# 72-18-4); (M+NA)+									2258						
VITAMIN B12 (CAS# 68-19-9); (M+2H)+2		3038		2106	1895					2100	1854				
VITAMIN B12 (CAS# 68-19-9); (M+2NA)+2	34348		23207		12357	5971	10080	10011	7343		6477	7309	5411		
XANTHINE (CAS# 69-89-6); (M+H)+	41087								2606	25920				31022	
ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+	7179219	5380901	5836791	5783493	5413091	5861981	5396116	4400587	4413215	6207770	5781374	6025213	1759280	5540730	6268148
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-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+	101.0478	1.033		5460234
1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+	281.1125	3.032		27476
1-METHYLNICOTINAMIDE (CAS# ); M+	137.0709	0.677		457
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O]	356.2905	22.87		5283468
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+	356.2933	22.705		5283468
1-PHENYLETHANOL (CAS# 1445-91-6); (M+H)+[-H2O]	122.0731	2.896		7409
10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+NA)+	188.1414	13.181		6991989
16:0 LYSO PC (CAS# 17364-16-8); (M+H)+	495.3328	22.274		460602
16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+	495.3341	22.331		460602
16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+	761.5948	25.672		18631368
18:0 LYSO-PE (CAS# 69747-55-3); (2M+H)+	481.3203	22.786		9547068
18:0 LYSO-PE (CAS# 69747-55-3); (2M+NA)+	481.3177	22.476		9547068
2'-DEOXYGUANOSINE (CAS# 961-07-9); (2M+H)+	267.0994	1.417		187790
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+	267.0965	1.786		187790
2'-DEOXYINOSINE (CAS# 890-38-0); (2M+NA)+	252.0863	2.096		65058
2'-DEOXYINOSINE (CAS# 890-38-0); (M+H)+	252.0873	2.129		65058
2'-DEOXYINOSINE (CAS# 890-38-0); (M+NA)+	252.0842	2.108		65058
2-METHYLMALEATE (CAS# 498-23-7); (M+H)+	130.0269	2.531		643798
2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O]	87.0691	0.903		9023
20:0 LYSO PC (CAS# 108341-80-6); (M+H)+	551.3936	23.261		24779473
20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+	551.3958	22.872		24779473
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+	814.6984	28.101		44260127
25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+NA)+	402.3473	23.063		65094
3-AMINO-4-HYDROXYBENZOIC ACID (CAS# 1571-72-8); (M+H)+	153.0416	1.423		65083
3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O]	103.0633	1.827		64956
3-DEHYDROXYCARNITINE (CAS# 407-64-7); (M+H)+	145.1091	0.701		725
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+	162.0513	1.963		1662
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+NA)+	162.0536	1.655		1662
3-METHYL-2-BUTENAL (CAS# 107-86-8); (M+NA)+	84.058	2.508		61020
3-METHYLADENINE (CAS# 5142-23-4); (M+NA)+	149.071	0.97		1673
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+	160.0746	5.718		12292
3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+NA)+	318.2537	20.766		92787
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+	145.0744	1.854		18189
4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4); (M+H)+[-H2O]	184.0748	2.531		688030
4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M+H)+	152.0459	4.71		127
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+	130.0639	4.728		70
4-PYRIDOXATE (CAS# 82-82-6); (M+H)+	183.0531	1.946		6723
4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M+H)+	173.0482	2.22		10243
5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+H)+	251.102	2.783		439182
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+	297.0898	4.524		439176
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+	297.0899	4.53		439176
5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+	117.079	0.814		138
5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+	191.0597	4.078		1826
5-OXOPROLINE (CAS# 4042-36-8); (M+H)+	129.0427	1.162		7405
5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O]	386.3549	24.572		65728
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+	160.0746	5.723		385
ABRINE (CAS# 526-31-8); (M+H)+	218.1035	3.558		160511
ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+NA)+	151.0633	3.019		1983
ACETOACETATE (CAS# 541-50-4); (M+H)+	102.0317	2.534		96
ACETYLCHOLINE (CAS# 51-84-3); M+	146.1168	3.911		187
ADENINE (CAS# 73-24-5); (M+H)+	135.0545	0.922		190
ADENOSINE (CAS# 58-61-7); (M+H)+	267.0965	1.77		60961
ADENOSINE 5'-DIPHOSPHATE (CAS# 58-64-0); (M+H)+	427.0294	0.936		6022
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (2M+H)+	347.0653	1.17		6083
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+	347.0632	0.977		6083
ADP-RIBOSE (CAS# ); (M+H)+[-H2O]	559.0676	1.057		33576
AHBA (CAS# 76045-71-1); (M+H)+	153.0416	1.426		127115
ALANINE (CAS# 56-41-7); (M+H)+	89.0482	1.429		5950
ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O]	180.0619	1.962		439507
ALLOSE (CAS# 2595-97-3); (M+NA)+[-H2O]	180.0641	1.655		439507
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+	278.2223	22.835		5280934
ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O]	176.031	1.131		54670067
AZELAIC ACID (CAS# 123-99-9); (M+NA)+	188.1057	10.766		2266
BENZOIN (CAS# 119-53-9); (M+NA)+	212.0852	13.145		667422
BETA-ALANINE (CAS# 107-95-9); (M+H)+	89.048	0.691		239
BETA-MALTOSE (CAS# 69-79-4); (M+NA)+	342.1155	1.039		439186
BETAINE (CAS# 107-43-7); (M+H)+	117.079	0.738		247
BETAINE (CAS# 107-43-7); (M+NA)+	117.0785	0.498		247
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+	390.2777	23.099		8343
BOC-ALA-OH (CAS# 15761-38-3); (M+NA)+	189.1015	9.462		85082
CADAVERINE (CAS# 462-94-2); (M+NA)+	102.1157	0.799		273
CALCIDIOL (CAS# 19356-17-3); (M+NA)+	400.3344	22.764		5283731
CARNOSINE (CAS# 305-84-0); (M+H)+	226.1049	0.584		439224
CELLOBIOSE (CAS# 528-50-7); (M+NA)+	342.1131	1.036		294
CHOLATE (CAS# 81-25-4); (M+NA)+	408.2849	20.342		221493
CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O]	386.3549	24.572		5997
CHOLINE (CAS# 62-49-7); M+	104.1076	0.674		305
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+	183.0658	0.812		1014
CIS-VACCENIC ACID (CAS# 506-17-2); (M+K)+	282.2534	22.928		5282761
CIS-ZEATIN (CAS# 1637-39-4); (M+H)+	219.1121	3.931		688597
CITRATE (CAS# 77-92-9); (M+NA)+	192.0273	1.06		311
CITRULLINE (CAS# 372-75-8); (M+H)+	175.0951	0.509		9750
CITRULLINE (CAS# 372-75-8); (M+NA)+	175.0974	0.729		9750
CORTISOL (CAS# 50-23-7); (M+NA)+	362.21	13.833		5754
CREATINE (CAS# 57-00-1); (M+H)+	131.0695	0.694		586
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+H)+	488.1062	0.69		13804
D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+[-H2O]	179.0792	0.893		3034366
D-GALACTOSAMINE (CAS# 7535-00-4); (M+NA)+	179.0807	0.9		3034366
D-GLUCOSAMINE (CAS# 3416-24-8); (M+NA)+	179.0807	0.903		439213
D-MANNOSAMINE (CAS# 14307-02-9); (M+H)+[-H2O]	179.0792	0.893		3034366
D-MANNOSAMINE (CAS# 14307-02-9); (M+NA)+	179.0807	0.903		3034366
DAMP (CAS# 653-63-4); (M+H)+	331.0654	1.047		12599
DEBRISOQUIN (CAS# 581-88-4); (M+H)+	175.11	5.145		2966
DECANOATE (CAS# 334-48-5); (2M+NA)+	172.1458	22.786		2969
DEOXYCHOLIC ACID (CAS# 83-44-3); (2M+NA)+	392.2901	21.696		222528
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+	392.2911	21.755		222528
DESLORATADINE (CAS# 100643-71-8); (M+H)+	310.1267	10.139		124087
DESMOSTEROL (CAS# 313-04-2); (M+H)+[-H2O]	384.3367	24.146		439577
DGDP (CAS# 653-63-4); (M+H)+	427.0266	1.038		439220
DGMP (CAS# 902-04-5); (M+H)+	347.0635	1.345		6994968
EDTA (CAS# 60-00-4); (M+NA)+	292.0909	1.173		6049
ELAIDIC ACID (CAS# 112-79-8); (M+NA)+	282.2558	22.805		637517
ETHANOLAMINE (CAS# 141-43-5); (2M+NA)+[-H2O]	61.0531	0.823		700
FERULATE (CAS# 1135-24-6); (M+H)+[-H2O]	194.0561	7.646		445858
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M+H)+	785.1583	6.401		643975
FOLIC ACID (CAS# 59-30-3); (M+H)+	441.1404	5.928		6037
FOLIC ACID (CAS# 59-30-3); (M+NA)+	441.1389	5.934		6037
FRUCTOSE (CAS# 57-48-7); (M+NA)+	180.0631	0.757		5984
GALACTURONIC ACID (CAS# 91510-62-2); (M+NA)+[-H2O]	194.0434	0.558		84740
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+	250.0648	1.152		123938
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+[-H2O]	250.0626	1.005		123938
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+	278.2223	22.835		5280933
GDPGLUCOSE (CAS# ); (M+NA)+	605.0755	1.492		644106
GDPMANNOSE (CAS# ); (M+H)+	605.0759	0.964		18396
GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O]	180.0627	1.041		5793
GLUCOSE (CAS# 50-99-7); (M+NA)+	180.0631	0.757		5793
GLUTAMATE (CAS# 56-86-0); (M+H)+	147.0545	0.68		33032
GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O]	147.0536	0.83		33032
GLUTAMINE (CAS# 56-85-9); (M+NA)+	146.07	0.699		5961
GLUTATHIONE (CAS# 27025-41-8); (M+H)+	612.152	1.365		124886
GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2	612.1542	1.367		124886
GLYCERALDEHYDE (CAS# 367-47-5); (2M+NA)+[-H2O]	90.0324	1.656		79014
GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+[-H2O]	433.3218	21.674		115245
GUANINE (CAS# 73-40-5); (M+H)+	151.0479	1.029		764
GUANOSINE (CAS# 118-00-3); (M+H)+	283.0918	1.749		6802
GUANOSINE (CAS# 118-00-3); (M+NA)+	283.091	1.823		6802
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (2M+H)+	363.0544	0.986		6804
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M+H)+	363.0583	0.983		6804
HIPPURATE (CAS# 495-69-2); (M+NA)+	179.059	4.773		464
HOMOVANILLATE (CAS# 306-08-1); (M+H)+	182.0585	5.721		1738
HYPOXANTHINE (CAS# 68-94-0); (M+NA)+	136.0385	1.131		790
IMIDAZOLE-4-ACETATE (CAS# 645-65-8); (M+H)+	126.0424	0.814		96215
INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+	159.0698	1.853		800
INDOLE-3-ACETAMIDE (CAS# 879-37-8); (M+NA)+	174.0788	5.498		397
INOSINE (CAS# 58-63-9); (M+H)+	268.0821	1.717		6021
INOSINE (CAS# 58-63-9); (M+NA)+	268.0811	1.832		6021
ISOLEUCINE (CAS# 73-32-5); (M+H)+	131.0946	1.616		6306
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+	210.1252	13.194		5281166
KYNURENINE (CAS# 343-65-7); (M+H)+	208.0849	2.23		161166
KYNURENINE (CAS# 343-65-7); (M+NA)+	208.0853	2.229		161166
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O]	119.0584	0.966		99289
L-ARGININE (CAS# 74-79-3); (M+H)+	174.1105	0.702		6322
L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M+H)+	176.1071	0.837		16217579
L-CARNITINE (CAS# 541-15-1); (M+H)+	161.105	0.682		10917
L-HISTIDINE (CAS# 71-00-1); (M+H)+	155.0692	0.814		6274
L-HISTIDINOL (CAS# 4836-52-6); (M+H)+	141.0912	0.316		165271
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+	206.0858	3.651		16217285
LEUCINE (CAS# 328-39-2); (M+H)+	131.0946	1.616		6106
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+	336.2284	20.737		5280492
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O]	336.2298	20.897		5280492
LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+	376.3009	22.302		9903
MALATE (CAS# 636-61-3); (M+NA)+	134.0203	1.099		222656
MELANIN (CAS# 8049-97-6); (M+H)+	318.0665	1.192		6325610
METHIONINE (CAS# 63-68-3); (M+H)+	149.0511	1.026		6137
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)+	194.0788	0.922		94214
METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+	224.1403	15.966		5281929
MYO-INOSITOL (CAS# 87-89-8); (M+NA)+	180.0638	0.69		892
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+[-H2O]	221.0888	0.875		446101
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+	246.1017	8.026		439917
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+	189.064	1.313		185
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+[-H2O]	189.065	1.266		185
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)+	189.0642	1.21		185
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+	191.0605	4.078		448580
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+	191.0621	4.08		448580
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+	147.0545	0.78		65249
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O]	147.0536	0.9		65249
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+NA)+	147.0544	0.829		65249
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+	131.0585	1.225		88064
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+[-H2O]	131.0588	1.278		88064
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+	131.058	1.371		88064
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+	173.1053	7.173		75619
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+[-H2O]	221.0888	0.902		35717
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+NA)+	221.0907	1.063		35717
N-ACETYLPUTRESCINE (CAS# 18233-70-0); (M+H)+	130.1105	0.572		122356
N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+	188.1155	0.972		92907
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+	127.0992	7.961		13017
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+	127.0995	7.949		13017
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+	147.0545	0.68		4376
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+NA)+	147.0544	0.829		4376
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+	161.07	1.958		439377
N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+	137.0468	0.711		5570
N1-ACETYLSPERMINE (CAS# 77928-70-2); (M+H)+	244.226	0.785		916
N6-(DELTA2-ISOPENTENYL)-ADENINE (CAS# 2365-40-4); (M+NA)+	203.1184	7.702		92180
NAD (CAS# 53-84-9); (M+2H)+2	663.1101	1.058		5893
NAD (CAS# 53-84-9); (M+H)+	663.1104	1.037		5893
NAD (CAS# 53-84-9); (M+NA)+	663.1088	1.048		5893
NICOTINAMIDE (CAS# 98-92-0); (M+H)+	122.0477	1.137		936
NICOTINE (CAS# 54-11-5); (M+H)+	162.1141	1.301		157672
NORLEUCINE (CAS# 327-57-1); (M+H)+	131.0946	1.616		21236
NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O]	183.0882	2.572		688100
NORVALINE (CAS# 6600-40-4); (M+H)+	117.079	0.899		65098
NORVALINE (CAS# 6600-40-4); M+[-CO2H]	117.0797	0.898		65098
O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+	203.115	0.968		18230
OLEIC ACID (CAS# 112-80-1); (M+NA)+	282.2564	22.527		445639
OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+	289.1253	1.246		7018721
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2	612.1542	1.367		65359
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+	612.152	1.365		65359
PALATINOSE (CAS# 343336-76-5); (M+NA)+	342.1155	1.039		439559
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+	399.335	21.335		11953816
PANTOTHENATE (CAS# 79-83-4); (M+H)+	219.1086	3.276		6613
PANTOTHENATE (CAS# 79-83-4); (M+NA)+	219.1108	3.272		6613
PARAXANTHINE (CAS# 611-59-6); (M+NA)+	180.065	4.515		4687
PHENYLALANINE (CAS# 63-91-2); (M+H)+	165.0777	2.508		6140
PHENYLALANINE (CAS# 63-91-2); (M+NA)+	165.0774	2.492		6140
PINITOL (CAS# 10284-63-6); (M+NA)+	194.0788	0.922		164619
PROLINE (CAS# 147-85-3); (M+H)+	115.0634	0.715		145742
PROLINE (CAS# 147-85-3); (M+NA)+	115.0642	0.705		145742
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+	352.2227	16.589		5280360
PURINE (CAS# 120-73-0); (M+H)+	120.0432	1.401		1044
PURINE (CAS# 120-73-0); (M+NA)+	120.0432	1.451		1044
PUTRESCINE (CAS# 110-60-1); (M+H)+	88.1004	0.541		1045
PYRIDOXAL (CAS# 66-72-8); (M+H)+	167.0579	1.089		1050
PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O]	167.0596	2.095		1050
PYRIDOXINE (CAS# 65-23-6); (M+H)+	169.0728	1.148		1054
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+	302.2446	22.155		79050
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+	384.1239	1.545		439155
S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+	398.1387	0.776		34755
SARCOSINE (CAS# 107-97-1); (M+H)+	89.048	0.695		1088
SERINE (CAS# 56-45-1); (M+H)+	105.0419	1.041		617
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+	257.103	0.724		439285
SPERMIDINE (CAS# 124-20-9); (M+H)+	145.1578	0.579		1102
SUBERIC ACID (CAS# 505-48-6); (M+NA)+	174.0902	8.282		10457
SUCROSE (CAS# 57-50-1); (M+NA)+	342.1155	1.039		5988
TAUROLITHOCHOLATE (CAS# 516-90-5); (2M+H)+	483.3052	21.891		439763
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+	483.2971	21.653		439763
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+[-H2O]	483.3036	22.065		439763
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+	483.3024	21.609		439763
THIAMIN (CAS# 59-43-8); M+	265.1126	0.683		1130
THREONINE (CAS# 72-19-5); (M+H)+[-H2O]	119.0584	1.032		6288
THYMINE (CAS# 65-71-4); (M+H)+	126.0427	1.729		1135
THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M+NA)+	362.17	1.28		638678
TRANS-3'-HYDROXYCOTININE (CAS# 34834-67-8); (M+NA)+	192.0918	1.011		107963
TRICARBALLYLIC ACID (CAS# 99-14-9); (M+H)+[-H2O]	176.0308	1.391		14925
TRYPTAMINE (CAS# 61-54-1); (M+H)+	160.0994	3.842		1150
TRYPTOPHAN (CAS# 73-22-3); (M+H)+	204.0894	3.651		6305
TRYPTOPHAN (CAS# 73-22-3); (M+NA)+	204.0901	3.65		6305
TRYPTOPHANAMIDE (CAS# 20696-57-5); (M+NA)+	203.106	2.523		439356
TYROSINE (CAS# 60-18-4); (M+H)+	181.0736	1.34		6057
TYROSINE (CAS# 60-18-4); (M+NA)+	181.0725	1.23		6057
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+NA)+	607.0812	0.842		23724461
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+H)+	607.0862	1.502		445675
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+NA)+	607.0784	1.191		445675
URSODIOL (CAS# 128-13-2); (M+NA)+	392.2911	21.734		31401
VALINE (CAS# 72-18-4); (M+H)+	117.079	0.899		6287
VALINE (CAS# 72-18-4); (M+NA)+	117.0785	0.564		6287
VITAMIN B12 (CAS# 68-19-9); (M+2H)+2	1354.5598	7.005		118701016
VITAMIN B12 (CAS# 68-19-9); (M+2NA)+2	1354.5677	7.011		118701016
XANTHINE (CAS# 69-89-6); (M+H)+	152.0329	1.165		1188
ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+	219.1121	3.931		449093
METABOLITES_END
#END