#METABOLOMICS WORKBENCH araskind_20170619_181205 DATATRACK_ID:1045 STUDY_ID:ST000741 ANALYSIS_ID:AN001156 PROJECT_ID:PR000535
VERSION             	1
CREATED_ON             	July 3, 2017, 1:46 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 (fibroblast cell
ST:STUDY_TITLE                   	culture)
ST:STUDY_TYPE                    	MS analysis
ST:STUDY_SUMMARY                 	Untargeted metabolomics of control, AMN and ALD patient-derived fibroblasts.
ST:STUDY_SUMMARY                 	Fibroblasts cultured in DMEM with 15%FBS and antibiotic (pen/strep) in 100mm
ST:STUDY_SUMMARY                 	petridishes (1million/dish). After 24h cultures supplemented with fresh media
ST:STUDY_SUMMARY                 	(DMEM+15%FBS+antibiotic) for 3hr
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                    	4
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           	SU0005145	S00016570	subject type:Healthy control	
SUBJECT_SAMPLE_FACTORS           	SU0005145	S00016571	subject type:Healthy control	
SUBJECT_SAMPLE_FACTORS           	SU0005145	S00016572	subject type:Healthy control	
SUBJECT_SAMPLE_FACTORS           	SU0005145	S00016573	subject type:Healthy control	
SUBJECT_SAMPLE_FACTORS           	SU0005145	S00016574	subject type:Healthy control	
SUBJECT_SAMPLE_FACTORS           	SU0005145	S00016575	subject type:Healthy control	
SUBJECT_SAMPLE_FACTORS           	SU0005145	S00016576	subject type:Mild disease	
SUBJECT_SAMPLE_FACTORS           	SU0005145	S00016577	subject type:Mild disease	
SUBJECT_SAMPLE_FACTORS           	SU0005145	S00016578	subject type:Mild disease	
SUBJECT_SAMPLE_FACTORS           	SU0005145	S00016579	subject type:Mild disease	
SUBJECT_SAMPLE_FACTORS           	SU0005145	S00016580	subject type:Mild disease	
SUBJECT_SAMPLE_FACTORS           	SU0005145	S00016581	subject type:Mild disease	
SUBJECT_SAMPLE_FACTORS           	SU0005145	S00016582	subject type:Severe disease	
SUBJECT_SAMPLE_FACTORS           	SU0005145	S00016583	subject type:Severe disease	
SUBJECT_SAMPLE_FACTORS           	SU0005145	S00016584	subject type:Severe disease	
SUBJECT_SAMPLE_FACTORS           	SU0005145	S00016585	subject type:Severe disease	
SUBJECT_SAMPLE_FACTORS           	SU0005145	S00016586	subject type:Severe disease	
SUBJECT_SAMPLE_FACTORS           	SU0005145	S00016587	subject type:Severe disease	
SUBJECT_SAMPLE_FACTORS           	SU9999996	S00017166	subject type: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	S00016570	S00016571	S00016572	S00016573	S00016574	S00016575	S00016576	S00016577	S00016578	S00016579	S00016580	S00016581	S00016582	S00016583	S00016584	S00016585	S00016586	S00016587
Factors	subject type:Healthy control	subject type:Healthy control	subject type:Healthy control	subject type:Healthy control	subject type:Healthy control	subject type:Healthy control	subject type:Mild disease	subject type:Mild disease	subject type:Mild disease	subject type:Mild disease	subject type:Mild disease	subject type:Mild disease	subject type:Severe disease	subject type:Severe disease	subject type:Severe disease	subject type:Severe disease	subject type:Severe disease	subject type:Severe disease
(2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M+H)+				1850												3633		2034
(S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M+H)+													1404	2168				
1-(4-HYDROXYPHENYL)-2-AMINOETHANOL (CAS# 104-14-3); (M+H)+[-H2O]	1817	1239					1124	2147	4683	1448								
1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+	121633	128107	316881	345973				279123	325294	291114	300513			311570		279186	89288	312094
1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+				4781									4518					
1-METHYLNICOTINAMIDE (CAS# ); M+	4687913	4668854	4719759	6301557	5713565	4960675	3645924	3922537	4180879	2765227	2752228	2810806	5173599	5065990	4852532	2847744	3168369	3374349
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O]	117575	9509		135401	128085	140525		11439	19920		104514	77990	66862	202884	132572	7787	116963	10615
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+	134914	97458	169981	101868	93540	76528	134023	24516	84694	81592	76344	78282	88469	140132	103252	170858	186812	129041
1-PHENYLETHANOL (CAS# 1445-91-6); (M+H)+[-H2O]	2972	5230	4473	2978	1953			4200	3816	3056	1840		6452	7556	5518	3853	3204	4179
16:0 LYSO PC (CAS# 17364-16-8); (M+H)+	87474	105986	29147	64437	55122	58061	133266	133740	80055	56083	64704	67099	53639	152183	73040	102685	76816	81369
16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+	451703	876615	792311	403552	339959	347498	887303	709972	443596	325937	318263	334188	359997	1504770	531678	679373	597648	536746
16:0-18:0 PC (CAS# 59403-51-9); (M+H)+	6267															7563		
16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+		45070			61541	176907	125580	168085	159995		17723		79854	52955	126808	107986		26230
18:0 LYSO-PE (CAS# 69747-55-3); (2M+H)+									1056		1802							
18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+							70410									37962		
18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+	37861	43023	32778	30422		29237	33291	31993		33460	30046		29117	53964	29151	41338	28268	29858
2'-DEOXYINOSINE (CAS# 890-38-0); (2M+H)+				5546		1924												
2'-DEOXYINOSINE (CAS# 890-38-0); (M+H)+						1669			1495									
2'-DEOXYINOSINE (CAS# 890-38-0); (M+NA)+					2396				5035		2195	1757				2387		2347
2-(DIPHENYLMETHOXY)-N-METHYLETHYLAMINE (CAS# 17471-10-2); (M+H)+	1795		1401		1879	1364			1160				2595		1443	2087		
2-HYDROXYPYRIDINE (CAS# 142-08-5); (M+H)+															2400			
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+NA)+	61467	55176			36887	32150				57119	57749	69784			53708			59968
2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O]	372467	347968			266862	226038	328696	358026	374782	234482	243194	227238	241091	226606	1781	395969	447961	
20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+		7419			19653	34258			26252		27448	14422	10985		47282	27012	31979	
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+H)+							18534							1337				
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+							624326							135347				
25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+H)+[-H2O]		23621					8340	42854						33401		2079		
25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+NA)+																		1060
3'-CMP (CAS# 63-37-6); (M+H)+	32662	25697	31141	36874	30803	32673			32871		5035		35249	25125	25490	36044	33397	31155
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA)+	1883		3348	2039			2497		2255	5387	1505	5456	1860	1017	1132	1143		1666
3-AMINO-4-HYDROXYBENZOIC ACID (CAS# 1571-72-8); (M+H)+												1448						
3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O]	3540	1689	2764				4926	3837		3343	3598		1584	2867			2565	2344
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+	14870		15499	11162	14456	8199	7556	3232	7083	11577		10803		4028	7329	15453	13727	
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O]	1390										1723							
3-METHOXYTYROSINE (CAS# 4214-13-5); (M+H)+			6718				4007			5376				5325		3766		
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+NA)+	61467	55176			36887	32150				57119	57749	71776			53708			59968
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+			9756						10265									
3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+NA)+				1232				3259										
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+	10829	9854	9552	16078	9462	8423	19662	21009	16491		18514	21679	12185	14401	15287	10058	13373	19411
4-AMINOBENZOATE (CAS# 150-13-0); (M+H)+							28539			8671		2285					11209	
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M+H)+			2633						3046	1322	2009							
4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4); (M+H)+[-H2O]				4348	1691								1013					2023
4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+				6471	5599		3638					5187	3232		5636		7339	
4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M+H)+	2981							7589						3509		1915	2412	
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+	2587	3477						7205						3472				1275
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+	1696777	1540600	1372918	1070453	1107048	722714	1195404	934512	926161	1246151	1315287	1299595	1056383	951861	675533	854727	649052	678036
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+	273823	242358	271122	261117	269048	225600	278529	212508	231964	300903	301434	305924	237440	188021	179847	186696	175410	177330
5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+				6471			1763					5187	2005		3652		5210	
5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+	249983	210385	232838	280961	266698	205949	5298733	267965	279811	4037160	252452	324873	98492	4222910	4600254	4514548	897401	255396
5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+	6351			4150			2186			5837	6814					9788	7304	
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M+H)+	178129	194571	146141				130102	132062										
5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M+H)+																1729	1763	
5-OXOPROLINE (CAS# 4042-36-8); (M+H)+	1892034	1726695	1906195	1791962	1887240	1329792	2159470	2164382	2122369	1654027	2033233	1846439	1990048	1787949		2051504	1503557	1599363
5-OXOPROLINE (CAS# 4042-36-8); (M+NA)+					208037													
5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O]	86436	301462	310631	134027	102507	130985	333069	250915	162051	108200	160683	158569	74633	429478	199368		253056	234550
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+			9756						8819									
ABRINE (CAS# 526-31-8); (M+H)+																1930		2244
ACETYLCHOLINE (CAS# 51-84-3); M+								6626		6966		4753		9558	7274		4760	2864
ADENINE (CAS# 73-24-5); (M+H)+				2197	1942		116228					91329					1304	
ADENOSINE 5'-DIPHOSPHATE (CAS# 58-64-0); (M+H)+	222737	95866	234081	329265	103024	39880	119277	506052	405488	87884	167012	117883	200424	124355	445380	503833	263034	226551
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+	97203	116033	148647	160441	144666	125711	181916	193043	163604	172338	133863	137321	95337	155537	198351	211424	174086	127083
ADENOSINE 5'-PHOSPHOSULFATE (CAS# 485-84-7); (M+NA)+				4038					2943									
ADIPIC ACID (CAS# 124-04-9 ); (M+NA)+	61467	53364			36887	32150				57119	57749	71776			53708			59968
ADP-RIBOSE (CAS# ); (M+H)+			1208			5049		7929	11014	4574	3962	4502		4319		6670	3058	7631
ADP-RIBOSE (CAS# ); (M+H)+[-H2O]	12921	75055	78424	16304	92547	63508	94689	96507	97424	85637	82565	88437	77346	79481	82425	96843	15839	96253
ADPGLUCOSE (CAS# ); (M+H)+	4484	3741		4104	4485	2871	4782	3798	3252		2724	1931	4331	1865	3367	3604	4215	3731
AHBA (CAS# 76045-71-1); (M+H)+												1448						
ALANINE (CAS# 56-41-7); (2M+H)+[-H2O]				156410	144363	116120			115445	95690	86975	92507	74525	86392	72269			
ALANINE (CAS# 56-41-7); (M+H)+			4837															
ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O]	14870		15499	11162	14456	8199	7556	3232	7083	11577		10803		4028	7329	15453	13727	15823
ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M+NA)+				1817		2612												
ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M+H)+[-H2O]							14254											
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+	37033		22373	63395	61999	7148	11836	21875	19302		10351	53713	6791	27485	11852	22170	41590	10520
ANDROSTERONE (CAS# 53-41-8); (M+NA)+			4668										28358					
ANTHRANILATE (CAS# 118-92-3); (M+H)+	4232	3989	4080				20391	23743	6541	14435	7547		5614		5460	6570	10054	3935
ARACHIDIC ACID (CAS# 506-30-9); (M+NA)+		2158	3546	4443	1749				4682	4161					3599		1804	3410
ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O]										16023								
ASPARTATE (CAS# 56-84-8); (M+H)+	54224	46518	54919	59722	61604	57874	18076	19659	24989	32746		36429	56061	40645	51785	21551	38478	41322
ASPARTATE (CAS# 56-84-8); (M+NA)+			1914															
AZELAIC ACID (CAS# 123-99-9); (M+NA)+	85565	48861	60435	79586	38234	57707	42594	91532	67264	79175	53681	83932		72703	66138	52583	57787	59850
BENZOIN (CAS# 119-53-9); (M+NA)+							1185		1689	1670			5291					
BETA-ALANINE (CAS# 107-95-9); (M+H)+	118301	121334	119151	145186	135526	116623	82821	80950	96690	119783	124469		124100			98959	105846	83808
BETA-MALTOSE (CAS# 69-79-4); (M+NA)+	4708	1753	4513		6866		39307	6781	8621		8059	8637	20852		20476	6664	4426	7918
BETAINE (CAS# 107-43-7); (M+H)+	249521	210623	231192	280585	266682	206152	5282602	263044	286407	1863	245636	324445	4221	4202649	7265	4496184	226171	245231
BETAINE (CAS# 107-43-7); (M+NA)+	1989		1842	17359	16568	14596		2538	3086	2148	28609		2389	11826	17371	6083	3017	3205
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+	2237570	441451	1984009	2464989	1975711	1865694	2811364	283452	2566326	2229265	2288880	2233371	1897689	1713314	2705427	1007544	3354172	2923218
BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M+H)+															2112			
BIURET (CAS# 108-19-0); (M+NA)+				1217									1490					
BOC-ALA-OH (CAS# 15761-38-3); (M+NA)+		11829	8460								15081	20286	14439	15874	10779			12433
CAFFEINE (CAS# 58-08-2); (M+H)+						22397				13522		16340						
CAFFEINE (CAS# 58-08-2); (M+NA)+	6184	3833	4956	3980	2382		8588	8010	6732	4760	6642	7283	5992	5865	5297		2139	
CALCIDIOL (CAS# 19356-17-3); (M+NA)+						9564					41099		39443					25804
CARNOSINE (CAS# 305-84-0); (M+H)+		2683		5458	5137											5233		2876
CELLOBIOSE (CAS# 528-50-7); (M+NA)+	4708	1753	4513		6866		39307	6781	8621		8059	8637	20852		20476	6664	3358	7918
CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O]	86436	305095	310631	133851	102507	131139	332984	250872	162051	108200	161290	158600	74633	429800	199368		253098	234550
CHOLINE (CAS# 62-49-7); M+	82972	70754	60625	57715	46054	48346	67113	66549	66392	81676	81951	69824	77744	75346	71144	128775	110089	106890
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+	394882	377990	361248	2259272	868799	2150800	2072973	1658009	2187652	522313	1590957	1669187	1800092	1481664	1508813	1468695	1563416	633294
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+NA)+	48256	53982	49032	118802	123401	108519	155883	154129	146525	116367	134879	121654	121177	95169	110152	89174	74530	106494
CIS-VACCENIC ACID (CAS# 506-17-2); (M+H)+																1046		
CIS-ZEATIN (CAS# 1637-39-4); (M+H)+	6181644	6914733	6921603	8946568	8101013	7108769	8299033	8473119	7687230	6705049	7567983	7854297	6426546	9092691	6536291	8782437	6884435	7881635
CITRATE (CAS# 77-92-9); (M+H)+[-H2O]				1167														
CITRATE (CAS# 77-92-9); (M+NA)+	51761	52070	84363	57536	85343	58952	109114	95680	86101	37850	95318	48633	34585	26264	31914	100626	88232	98214
CITRULLINE (CAS# 372-75-8); (M+NA)+										1418								
CMP (CAS# 63-37-6); (M+H)+	32662	25697	31141	36874	30803	32673			32871		5035		35249	25125	25490	36044	33397	31155
CORTISONE (CAS# 53-06-5); (M+NA)+				17058														
CREATINE (CAS# 57-00-1); (M+H)+	4808988	4690122	4412933	5754997		4867121	3090903	3129028	3624713	4813795	4752385	4661465	5086490		4484599	3989066	4252581	3795100
CREATININE (CAS# 60-27-5); (M+H)+	141908	180564																
CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+H)+		1766	2661		12595				8281	4799		6572			5100	3181		
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+H)+	4890	2722	2654				1101						1414					
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+K)+	2369	1478	1227		2009	1362				1048			4473	2283	1047	1421	1592	
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+NA)+													3558				1124	
CYTOSINE (CAS# 71-30-7); (M+H)+	8163	6047	5908		2560			2006	9141	18629	12925	20468	10638	2385	7847	3075	3443	4118
CYTOSINE (CAS# 71-30-7); (M+NA)+							131672	156238	192337			102434				98540	133980	156385
D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+[-H2O]	7875		11390					10071										
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+K)+	8047	5386	1823		3911	5891		4047		3287		1579		2329	2183			2856
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+NA)+				1817		1127												
D-MANNOSAMINE (CAS# 14307-02-9); (M+H)+[-H2O]	7875		11390					10071										
D-ORNITHINE (CAS# 348-66-3); (M+H)+								2754			2816							
D-ORNITHINE (CAS# 348-66-3); (M+H)+[-H2O]															1652			
D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O]	4708						39307	6781			8059	8637	27910			6664		
DEBRISOQUIN (CAS# 581-88-4); (M+H)+	134887		26580								7200	5014			415305			
DECANOATE (CAS# 334-48-5); (2M+NA)+	30200		10005					4328	38977	43944	41360		36400	19002	42243	11594	50633	6827
DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+															1100			
DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+[-H2O]		6602		7766	5614		7698	4019	4140			9187	4610		5251	7517	4832	11388
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+H)+																6414		
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+												17145		2719		21552		
DEOXYCYTIDINE (CAS# 951-77-9); (M+H)+	4584								5857				8978	1628				
DEPHOSPHO-COA (CAS# 3633-59-8); (M+NA)+									2451			3274						
DGMP (CAS# 902-04-5); (M+H)+	100330	74941	96347	105060	89322	44936	173697	164040	163604	172338	86432	121497	94165	92728	198351	211424	104870	101574
DUMP (CAS# 964-26-1); (2M+NA)+					1436		4150	4206	2272					2545			3141	3546
ELAIDIC ACID (CAS# 112-79-8); (M+H)+																1046		
ELAIDIC ACID (CAS# 112-79-8); (M+NA)+	32787		21228	68797		2897	76690	36635	28685			5779	6439	41290	13031		5815	
ERUCIC ACID (CAS# 112-86-7); (M+NA)+	14528	10034		9680	2882	10904			10259		12966	11092	9751		9840	10383		
ERYTHRITOL (CAS# 149-32-6); (M+NA)+				1036											1996			
ESTRONE (CAS# 53-16-7); (M+H)+										12228								
ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M+H)+														2105				
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M+H)+	9426	20453	20681	21063	13237	7132	16684	21955	13003	17784	24907	27112	17359	27922	16287	24118	25120	21705
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M+NA)+	6747	12393	17217	11272	9973	3117	10171	15788	11663	11277	12230	10734	11504	18200	10422	18354	12119	10446
FOLIC ACID (CAS# 59-30-3); (M+H)+	27415	22718	24622	18658	16653	12154	37761	40279	35632	35956	48437	49988	38143	43724	35645	33283	20260	25865
FOLIC ACID (CAS# 59-30-3); (M+NA)+	14395	15063	13017	7565	7151	4273	19544	21474	18351	17135	23220	21855	18234	20973	18616	19128	9934	11786
FRUCTOSE (CAS# 57-48-7); (M+NA)+	106615	71303	99126	69393	98541	61936	331657	314364	303154	168949	328239	265993	273936	171869	263653		82065	197269
GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+H)+						1336												
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+																	26461	
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+[-H2O]	140702	194689	130857	141451	143736	72944		104778	132998	262812	189515	241293	288742	320468	30485	173794	189159	203913
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+	37033		22373	63395	61999	7148	11836	21875	19302		10351	53713	6791	27485	11852	22170	41590	10520
GDPMANNOSE (CAS# ); (M+H)+		2479			3586	2622				6126		3616		1354	4865			
GDPMANNOSE (CAS# ); (M+NA)+					2099					1020			2901	2057				
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M+NA)+														1464				
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+	140890	132984	111582	140374	131049	110581	132802	125238	122896	137124	125762	140255	149712	190576	122756	155434	106653	120691
GLUCOSAMINATE (CAS# 3646-68-2); (M+H)+		1218													1464		1454	2344
GLUCOSAMINE 6-PHOSPHATE (CAS# 3616-42-0); (M+H)+	8045	5525	3663				2119					1597	2009					
GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O]	4708						39307	6781			8059	8637				6664		
GLUCOSE (CAS# 50-99-7); (M+NA)+	106615	71303	99126	69393	98541	61936	331657	314364	303154	168949	328239	265993	273936	171869	263653		82065	197269
GLUTAMATE (CAS# 56-86-0); (M+H)+	4290510	3817550	4031289		3559021				3924050								4171377	4130776
GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O]	2994520	3021052	3048622	3469758	2991984	2771249	2572919	2624215	3062815	2502511	2490755	2509284	2940877	2832526	2906739	2395752	2746661	2869424
GLUTAMINE (CAS# 56-85-9); (M+NA)+		100718				81753	140707	141246	144295			109404	135179			81642		
GLUTARATE (CAS# 110-94-1); (M+NA)+				3797	3382			4195										
GLUTATHIONE (CAS# 27025-41-8); (M+H)+	9320334	8942590	9604090	6807364	4742931	6046585	5621963	5213739	4663463	6294461	7580469	7459175	6957153	7778479	8203404	8022557	6852382	6799456
GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2	14200000	14200000	15700000	13000000	9239662	10600000	9657752	9063916	8569482	9997338	11900000	12300000	12200000	13100000	14200000	13000000	12700000	12700000
GLYCERALDEHYDE (CAS# 367-47-5); (2M+H)+[-H2O]			15499		14456													
GLYCINE (CAS# 56-40-6); (M+H)+						5255	6688	8268							6080	4151		
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+[-H2O]														1038				
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+	10561	13232	10907		5306		9597		12927	8208	11173		6538		12900	10404		
GLYCOCHOLATE (CAS# 475-31-0); (M+NA)+	4638	259852	219234	255190	186597	318562	297745	204782	286070	213598	266438	284929	214898	284801	213652	392268	249349	295868
GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+	6656					2973					1312							
GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+[-H2O]												2217	6876	17785				
GUANINE (CAS# 73-40-5); (M+H)+	474463	413360	390862	346844	306540	243048	245974	260740		368783	308890	290975	326671	357798	315791	244569	221825	
GUANOSINE (CAS# 118-00-3); (M+H)+	1053002	414172	361139	295523	313603	191450	288749	219663	283946	639233	584284	420400	542570	204363	318686	342685	214601	200840
GUANOSINE (CAS# 118-00-3); (M+NA)+									19155								18224	
GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M+H)+	4484	3741		4104	4485	2871	4782	3798	3252		2724	1931	4331	1865	3367	3604	4215	3731
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (2M+NA)+[-H2O]					1010													
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M+H)+	2919			8636	8715	3700			10354			6591		9449				
HOMOSERINE (CAS# 672-15-1); (M+H)+	401888	398845	394711	483259	428787		330438	338273	427576	308104	312505	298375	390912	92408	378752	302721	367357	389461
HOMOSERINE (CAS# 672-15-1); (M+NA)+	6966		3547						8150	6818	8021	8097				7739		
HOMOVANILLATE (CAS# 306-08-1); (M+H)+	14703						5878		10265			10701	7880		6944		9405	9545
HYPOXANTHINE (CAS# 68-94-0); (M+NA)+												2106	31075					
INDOLE (CAS# 120-72-9); (2M+NA)+		1569																
INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+	70204	120435	128775	71610	61053	55688	94005	84146	89902	49830	40351	37591	96778	130749	103574	97652	95790	102519
INOSINE (CAS# 58-63-9); (M+H)+	1415120		784738	646467	664707	463455	57794	10605	517339	720470	857588	661900	1083664	505880	608837	782218	545116	448742
INOSINE (CAS# 58-63-9); (M+NA)+	391483	173817	293232	375095	398914	421511	222833	172728	259513	214440	416839	369450	454994		285628	258347	341352	296824
ISOLEUCINE (CAS# 73-32-5); (M+H)+	34900000	36900000	35300000	35000000	31600000	25800000	29300000	26800000	28700000	29500000	28700000	28400000	35000000	32700000	27000000	26600000	32000000	32400000
ISOLEUCINE (CAS# 73-32-5); (M+NA)+	182351	172912			182504	173322	189096		187850		172167		190679	151045	9542			187965
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+H)+	269289	237675		308020	247094	241463		274577	228365	263575	250546	298497	275370	355382	288717	309414	217446	253846
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+	1271707	1154838	1066498	1460315	1210106	1089439	1291058	1249238	1206459	1270769	1222009	1377917	1367821	1670787	1312757	1478875	1015194	1168042
KYNURENINE (CAS# 343-65-7); (M+H)+	708261	802959	595908	337433	265966	200910	713329	792422	587475	1199766	1065215	815935	92390	97928	86727	425547	333642	323031
KYNURENINE (CAS# 343-65-7); (M+NA)+	14561	7865	12022	10095	4310	6574	17461	17355	13806	27617	21651	17502		5584			9171	8950
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+	401888	398845	394711	483259	428787		330438	338273	427576	308104	312505	299961	390912	92408	374074	302721	367357	389461
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O]	205556		316881	345973				279123	325294	291114	300513			311570	209628	279186		312094
L-ARGININE (CAS# 74-79-3); (M+NA)+	3772			4430	5975	3472	6569	7047			5761	5443	5393	4447	6726	3343		4816
L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M+H)+	28438	35217	39956	54737	46302	52381	31515	53999	66947		47222	56930	57804	48961	25348	44022	90405	62372
L-CARNITINE (CAS# 541-15-1); (M+H)+	1131513	1159931	1149819	911857	780769	679991	1126430	1240711	1316373	730778	728051	687199	470556	386757	446291	1116688	1226549	1280953
L-HISTIDINE (CAS# 71-00-1); (M+H)+	54810		61966	54084			45031		46539	48891			38144	47522				
L-HISTIDINE (CAS# 71-00-1); (M+NA)+		3955					2589		2589								2032	
L-ORNITHINE (CAS# 70-26-8); (M+H)+								2754			2816							
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+	1023618	1101239	953319	1242041	1105841	915236	1118544	1091305	1029597	1131220	1108540	1122212	1273456	1457715	1107633	1347266	991853	1147843
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M+H)+														1415130		1345417		
LACTOSE (CAS# 63-42-3); (M+K)+		13067	12151					14618	17934	17587	15601	19116			47582	2834		
LACTOSE (CAS# 63-42-3); (M+NA)+	3626	1753	4513		6908		39307	6781	8621		8059	8637	27910		20476	6664	3493	6840
LANOSTEROL (CAS# 79-63-0); (M+NA)+		3653																
LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+	10005	9089	7022	6742	5030	4289	3695	5355	4824	5096	5765	5732	4335	5348	3893	7269	3801	3894
LAUROYLCARNITINE (CAS# 25518-54-1); (M+NA)+				2479							3095		1498		1623			
LEUCINE (CAS# 328-39-2); (M+H)+	34900000	37200000	35400000	35000000	31600000	25800000	29300000	26800000	29200000	29500000	28900000	28400000	35000000	32900000	27400000	26600000	31900000	32600000
LEUCINE (CAS# 328-39-2); (M+NA)+	182351	172912			182504	173322	189096		187850		172167		190679	151045	9542			187965
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+	2470	10170		33552	3052		4099	2752	80545		9937		28369			6240		
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O]													1011					
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+NA)+			1485															
LINOLEATE (CAS# 60-33-3); (M+NA)+		1781																
LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+								15917								16642		
LOPERAMIDE (CAS# 34552-83-5); (M+H)+																3020		
LUMICHROME (CAS# 1086-80-2); (M+H)+	23415	22295	12649								14847							
LUMICHROME (CAS# 1086-80-2); (M+NA)+	120923	106594	78582	46311	28146	25460	26173	23195	21298	71692	78432	69082	79180	78883	57108	33481	21107	22452
LYSINE (CAS# 56-87-1); (M+H)+	131021	120498		154241	146622	119397			77010	61708	68782	60987	123808		111916	51915		
LYSINE (CAS# 56-87-1); (M+NA)+													7299			2994		
M-HYDROXYMANDELIC ACID (CAS# 17119-15-2); (M+NA)+[-H2O]								1311										
MALATE (CAS# 636-61-3); (M+NA)+	8208	6879			6212	3866	8271	4019		10559		10208		2374		1523		
MALEAMATE (CAS# 557-24-4); (M+H)+	20282	38581	8474	14619	39374	38943	3117	4373					22597				6495	6521
MALTOSE (CAS# 69-79-4); (M+NA)+	3685	1753	4513		6866		39307	6781	8621		8059	8637	27910		20476	6664	4426	7918
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M+NA)+				1817		1127												
MELIBIOSE (CAS# 585-99-9); (M+K)+		13067	12151					14618	17934	17587	15601	19116			47582	2834		
MELIBIOSE (CAS# 585-99-9); (M+NA)+	4708	1753	4513		6866		39307	6781	8621		8059	8637	20852		20476	6664	4426	7918
MENAQUINONE (CAS# 11032-49-8); (M+H)+																1842		
METHIONINE (CAS# 63-68-3); (M+H)+	7473447	7653896	7590589	6937580	6369410	5162308	5333129	5723145	5859764	5868067	6259922	5988413	6472745	6643274	6497305	4802631	4740906	5083400
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)+	5212	6211	9389	16450	17671	12176		27616		4682	3535	7301				6475	1851	6345
METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+	101750	151906	139606	115458	135080	119710	153233	143813	134691	91039	118796	98513	46619	159632	138626	140765	127948	132140
MEVALONIC ACID (CAS# 674-26-0); (M+NA)+					9825	4835												
MEVALONIC ACID (CAS# 674-26-0); (M+NA)+[-H2O]														1360				
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+NA)+	61467	55176			36887	32150				57119	57749	71776			53708			59968
MYO-INOSITOL (CAS# 87-89-8); (M+NA)+	106615	71303	99126	69393	98541	61936	331657	314364	303154	168949	328239	265993	273936	171869	263653		82065	197269
N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+		3926				3399		4176	6259	3840		3648	2495	3156	3842	2336	5084	4762
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+		1774			5027													
N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+H)+		1774			3835													
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+	6601	9104	7575	4150	3331		1949	2110		5673	5389		4907	5372		8071	6804	5469
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+	44891	51373	41511	21909	17826	15209	20452	23481	18728	33307	33210	28567	27197	30561	21752	47794	35222	30994
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+	4297391	3810848	3344941		3588372				3924050	747483	790538	524113		616646	694925	833626	719209	4158112
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O]	2946037	3017361	2995932	3462768	2994657	2820206	2575011	2697840	3120835	2496155	2500635	2460313	2931954	2762625	2974278	2398253	2698913	2881654
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+NA)+	67117	53871		49025	65234	44433	75034	79374	77018		88853	80750	81908		78761	59815	53860	65216
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+				2374		2451		3099				4378			1781	3191		3372
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+	2344	3151			2461		1418	3637			2447	2454		1591			2348	1506
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+H)+		2466																
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+				1522	2106		5192	4523	3333		4424	5581				2557		1726
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+		1774			5027													
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+H)+	44108	25110	50577	39967	36544	23581	215079	194924	235272	44917	79476	67774	55684	44239	76093	46159	55519	76960
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+NA)+	3623	1195	4096				9272			6197	10286	6626	9466					8493
N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+		3840				1555	12744	8916			5129							
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+	1820	3995				1661			1676	2867		5895	6364	2913		3209		
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+	20141	18299	41832	19731		21453	42203	28637	17362	16774	21597	14996	22569	21221	25024	23223	38077	23389
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+	4285005	3815079	4039945		3565460				3924050								3889579	4136452
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+NA)+	62463	54299		54121	65234	44433	75034	79374	77018		88853	80750	88589		78761	59815	53860	65216
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O]	10564	24659	8711	4127	5122	6533	8459	25697	9713	6962	6679	9365	16966	10180		5137	9354	6107
N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+		26586	40049	43073			30682		42431		14292			34998				41063
N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+H)+								4736							2350		7225	
NAD (CAS# 53-84-9); (M+2H)+2	332690	367319	384689	530597	470307	469088	505814	482143	474484	312566	394711	389074	375722	368507	389993	473802	497038	492215
NAD (CAS# 53-84-9); (M+H)+	1324265	1419643	1272194	1440657	1292862	1249775	1321854	1365848	1246896	1710731	1419488	1516997	1414184	1580312	1325036	1681934	1337532	1353690
NAD (CAS# 53-84-9); (M+NA)+	20047	20701	27958	26479	28929	29906	41766	41214	33019	31038	30734	33221	24264	22035	28434	35047	26505	22399
NICOTINAMIDE (CAS# 98-92-0); (M+H)+					544529	498269	345985	338502	346930			287016		280043	252310			
NICOTINAMIDE MONONUCLEOTIDE (CAS# 1094-61-7); (M+H)+							10761	9872	15136				30240			13919	3450	14787
NICOTINATE (CAS# 59-67-6); (M+H)+	656073	473379	515796	337898	287284		636248	607746	734022	484956	532405	537842	665188	557345	588770	498611	420588	553720
NONANOATE (CAS# 112-05-0); (M+NA)+		5923																
NORADRENALINE (CAS# 51-41-2); (M+H)+	122308	97977	120636	117888	118328	94953	171800	181694	165909	122180	161258	145566	139092	109023	136109	108804	124377	145503
NORADRENALINE (CAS# 51-41-2); (M+H)+[-H2O]				26940		23300												28457
NORLEUCINE (CAS# 327-57-1); (M+H)+	34900000	37200000	35400000	35000000	31600000	25800000	29300000	26800000	28700000	29500000	28900000	28400000	35000000	32900000	27400000	26600000	31900000	32600000
NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O]	26900000	28900000	26100000	23500000	21400000	17000000	23800000	25700000	23900000	22200000	22300000	21100000	25300000	25100000	23900000	23400000	20900000	21500000
NORVALINE (CAS# 6600-40-4); (M+H)+	5280767	5240591	5211652	4746906	3368606	2658825	5307277	5251789	5383002	4037160	4149834	4135418	4615452	4222910	4603416	4685595	3651026	3995546
NORVALINE (CAS# 6600-40-4); M+[-CO2H]	3185333	3127173	3085064	2838933	2503292	2080606	2961512	3008413	3176640	2189363	2383313	2427020	2639883	2488752	2502277	2596447	2665952	2904787
O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+	3144290	3340244	2794556	2387488	2136250	1815497	1735137	1660538	1428688	1830553	1847462	1882784	1410128	1856145	1350001	2181542	1606532	1506225
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+H)+	1425				1264			1558	1999									
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+NA)+							2438	2569			4385	3475				4382		
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (M+H)+	67106			64714	56472	83896	65009		71744		55793	57951			74029	79704	71908	72436
O-PHOSPHOSERINE (CAS# 407-41-0); (M+H)+	67106			64714	56472	82462	65009		71744		55793	57951			74029	79704	71908	72436
O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+									12936					1824				
OLEAMIDE (CAS# 301-02-0); (M+H)+			1142														1706	
OLEIC ACID (CAS# 112-80-1); (M+H)+																1046		
OLEIC ACID (CAS# 112-80-1); (M+NA)+	601224	316736	481524	541207	371199	630789	52450	449723	486022	581420	784217	27713	19620	502242	389288	633925	388997	539823
OMEPRAZOLE (CAS# 73590-58-6); (M+H)+	35457	3250	6428	2103														
OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+	2887035	2713325	2464889	4343737	3992502	3126652	2972006	3050050	2966253	2561799	2337760	2541085	1894912	2261067	1850830	1411800	1264636	1264409
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2	14200000	14200000	15700000	13000000	9239662	10600000	9661936	9063916	8569482	9997338	11900000	12300000	12200000	13100000	14200000	13000000	12600000	12700000
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+	9320334	8942590	9604090	6806620	4742931	6046585	5621963	5213739	4663463	6293702	7579914	7459175	6957153	7777564	8203404	8022557	6847254	6798811
PALATINOSE (CAS# 343336-76-5); (M+NA)+	3716	1753	4513		6866		39307	6781	8621		8059	8637	20852		20476	6664	4426	7918
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+	184087	238488	225629	347461	292172	321981	103251	106393	74725	222729	219414	209485	431358	1183013	596493	145050	107064	106504
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+NA)+	131400	185674	164887	264572	221399	235226	80642	81120	55551	156700	156233	137332	342137	908086	454597	105006	78824	77985
PANTOTHENATE (CAS# 79-83-4); (M+H)+	1996725	2199977	1832680	1904087	1698148	1368352	2892279	2888271	2447548	2359889	2393905	2160920	2021767	2286167	1834218	3324324	2677690	2627192
PANTOTHENATE (CAS# 79-83-4); (M+NA)+	3167181	3517048	2958532	2951726	2647409	2017443	4271198	4374818	3729456	3513903	3643104	3255185	3187138	3554849	2898059	4829596	4066488	3954507
PARAXANTHINE (CAS# 611-59-6); (M+NA)+	23955	22149	22931	29886			54064		45037		36357	26848	45815	38398		12881	34179	
PHENETHYLAMINE (CAS# 64-04-0); (M+H)+	7913													15753				
PHENYLALANINE (CAS# 63-91-2); (M+H)+	26900000	28900000	26100000	23500000	21400000	17000000	23800000	25700000	23900000	22200000	22300000	21100000	25300000	25100000	23900000	23400000	20900000	21500000
PHENYLALANINE (CAS# 63-91-2); (M+NA)+	411314	368344	413537	387245	363790	336009	422391	410206	423645	391141	392708	376267	377520	329551	419462	363725	355456	356493
PHOSPHOCREATINE (CAS# 67-07-2); (M+H)+	520012	431258	575759	741182	574854	965042			693831	656416		433437	347974	339154	425540			
PHTHALATE (CAS# 88-99-3); (M+NA)+			5693		4159					11020	14121	6858	28258	18304	8406	1811		
PHYLLOQUINONE (CAS# 84-80-0); (M+H)+			11361		9763					7554					53796			
PICOLINIC ACID (CAS# 98-98-6); (M+H)+	75357	28726	515796	337898	287284		636248	607746	734008	484956	532405	537842	2859	557465	588823	498611	420588	553720
PINITOL (CAS# 10284-63-6); (M+NA)+	5212	6211	14929	20479	17671	12176		27616		4682	3535	7301				6475	2818	6345
PIPECOLATE (CAS# 535-75-1); (M+H)+	34867	35640	43305	53432	46465	41856	32902	29274	32729	27712	29828	27767	41105	32631	41566	25033	36168	33033
PIPECOLATE (CAS# 535-75-1); (M+NA)+		30460	28184	32569	28728	23300	32743	34347	35501		25504	36696		21284		18567	25735	33140
PORPHOBILINOGEN (CAS# 487-90-1); (M+NA)+	2107															2899		
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+H)+	2464	2330	2375			1925								1035			2000	
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+NA)+		2417											1842					
PROGESTERONE (CAS# 57-83-0); (M+H)+					1325	1388	1527								1123			
PROLINE (CAS# 147-85-3); (M+H)+	2242767	2145231	1998373	1874565	1555260	1396040	2009663	2140959	2351755	1448865	1477894	1384638	1423355	1346006	1392056	2416235	2773607	2713753
PROLINE (CAS# 147-85-3); (M+NA)+												1715						
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+		4976	4493	3151		2560	1366	1921	1702	4805			1007	5359	2874	4207		2794
PTERIN (CAS# 2236-60-4); (M+H)+							1783								2879			
PURINE (CAS# 120-73-0); (M+H)+											1289							
PYRIDOXAL (CAS# 66-72-8); (M+H)+		23934			20789	19122	22283	19585	24792	16391	23827	21560		21729		24980	24518	20250
PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O]				19198											30844		12656	23677
PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (M+H)+	78330	77985	68719	54615	55733	36958	51647	51785	49199	56779	48611	54515	52322	66031	52396	54758	41849	41573
PYRIDOXINE (CAS# 65-23-6); (M+H)+	1028762	1037720	970041	807114	782607	578491	1087432	1097007	1029636	968030	1169572	1188525	1080399	1106228	1015094	926835	713384	849211
QUINATE (CAS# 77-95-2); (M+NA)+														1785				
QUINOLIN-2-OL (CAS# 59-31-4); (M+NA)+											1988						1180	
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+	52702	42135	64529	59250	49714	77923	50484	56085	54606	82480	54393	70162	71638	44526		47078	52357	67826
RAFFINOSE (CAS# 512-69-6); (M+K)+	20408	19072	13420	16602	15716	13816	65909	41528	53151	21928	25066	18125	56264	39676	44752	39043	23722	24518
RAFFINOSE (CAS# 512-69-6); (M+NA)+	7538	7084	5084		7518	3774	40338		29976				26515	16430	22623			
RIBOFLAVIN (CAS# 83-88-5); (M+H)+	14908	8942	7001	5103	4210	3151	7804	7542	9206	10104	8131	8297	7918	9523	8365	9065	5151	6082
RIBOFLAVIN (CAS# 83-88-5); (M+NA)+	38471	22992	17856	11954	9166	8041	23904	22525	21082	24535	27513	25677	23065	25630	23936	25018	16176	17459
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+	251067	244521	200345		141504	100089	88249	90320	77723	237889	163566	172920	154709	184921	116187		97806	99131
S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+	100303	115937	77852	78131	77474	211589	76955	41705	337285	128963	67374	92404	79505	52895	222832	50707	50226	56674
SALICYLAMIDE (CAS# 65-45-2); (M+H)+			3190															
SARCOSINE (CAS# 107-97-1); (M+H)+	118301	127859	119151	150762	135526	116623	82821	69121	96690	119783	124469		124100			103850	112517	83808
SEBACIC ACID (CAS# 111-20-6); (M+NA)+			4147						1443									
SELENOCYSTAMINE (CAS# 2697-61-2); (M+H)+	2987	3612		7272	5360	13583	2401	3667	2656		1746	2308		4922	8069			
SERINE (CAS# 56-45-1); (M+H)+	30967	30302	30837	27082	23342		18024	24315	24837	23894	23331	21106	24183	26178	24292	21070	22016	24993
SHIKIMATE (CAS# 138-59-0); (M+NA)+																1217		
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+	370609	458980	813500	694462	691262	647680	759423	825436	205463	338341	488808	572528	60684	114599	52643	184993	358756	397449
SPERMIDINE (CAS# 124-20-9); (M+H)+	338346	327516	262184	96327	75369	76669	342675	156077	260928	231424	168619	214579	123803	131343	49915	135242	103824	134322
SPERMINE (CAS# 71-44-3); (M+H)+		3828		2546	2817		4039	4914							1983	1520	3330	5117
SPHINGANINE (CAS# 764-22-7); (M+H)+	5330	16653	18627	9264	5144	7306	17352		44457		4533	3982	4739	42227	17963	14722	12893	12337
SPHINGOSINE (CAS# 123-78-4); (M+H)+	12745	43524	43048	20821	15599	18415	60533	48290	23698	9305	15125	13374	11711	107400	37155	47893	37230	38108
SPHINGOSINE (CAS# 123-78-4); (M+H)+[-H2O]		18686	18211		7639		25192	20456			5419			49235	16926	20582		15887
SPHINGOSINE (CAS# 123-78-4); (M+NA)+		149276	151772	75268			213517	157959	75793					385718	128576	176359	130006	133117
SQUALENE (CAS# 111-02-4); (M+K)+															1006			
STACHYOSE (CAS# 54261-98-2); (M+K)+	15467	13811	9624	11389	10784	8320	35089	21075	30462	14045	10820	11293	24232	18786	22805	18275	12121	11866
STACHYOSE (CAS# 54261-98-2); (M+NA)+	6647	4287			1353		34307	17302	21778	9197	10332	6954	21209		17919	8796	6618	8050
SUBERIC ACID (CAS# 505-48-6); (M+NA)+				20051				19750				34839	22696		21409	16107	19205	
SUCROSE (CAS# 57-50-1); (M+NA)+	4708	1753	4513		6866		39307	6781	8621		8059	8637	20852		20476	6664	4426	7918
SULFADIMETHOXINE (CAS# 122-11-2); (M+NA)+												3293						
TAURINE (CAS# 107-35-7); (M+H)+				49409		43879				36409						69564	84767	75515
TAURINE (CAS# 107-35-7); (M+K)+	17127	20067	14651	13888	5073			3924	4466			8135				23182	28712	
TAURINE (CAS# 107-35-7); (M+NA)+	22578	16544	18505	12039	16938	8821	29935	33378	36142	14453		17786	4912		5339	30873	25727	33371
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+			29370		17069	32598					21056			16355				
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+[-H2O]	44639		53530	6232		28615		7109	19926					24598				
THEOBROMINE (CAS# 83-67-0); (M+NA)+	21913		26116	20447	20218	13788	33655	37349	36094	29482	40545	42886	41208	33659	44761	18923	19903	30663
THEOPHYLLINE (CAS# 58-55-9); (M+NA)+	23955	22327	22931	21010	30242		54100		44690		35503	26848	41036	39263	45168	13051	31019	
THIAMIN (CAS# 59-43-8); M+	340402	323038	338837	376647	347081	322788	340210	347362	357396	360633	382591	393740	381275	373453	388752	273603	266634	301082
THIAMIN (CAS# 59-43-8); M+[-C6H9NOS]	74191	73198	76169	81168	74322	64149	71861	78087	77786	65165	80814	84026	74983	79253	83494	52598	51374	66062
THREONINE (CAS# 72-19-5); (M+H)+[-H2O]	121633	128107	316881	345973				279123	325294	291114	300513			311570		279186		312094
THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M+NA)+									3118									
TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+				6471	5599		3638					5187	3232		3669		7339	
TRICARBALLYLIC ACID (CAS# 99-14-9); (M+H)+[-H2O]										16023								
TRYPTAMINE (CAS# 61-54-1); (M+H)+												1597		4254				2734
TRYPTOPHAN (CAS# 73-22-3); (M+H)+	5591797	6463139	5466346				4712035	4799320	4205242	4162906	4734431	4173346	4769843	5211635	4284194	4859360	3594775	3738198
TRYPTOPHAN (CAS# 73-22-3); (M+NA)+	383867	396256	382559			229517	367431	353854	326687	330427	367230	326980	343556	332414	331227	349515	279621	292676
TRYPTOPHANAMIDE (CAS# 20696-57-5); (M+H)+			2955			7304	4113		5310	1929	7745							
TYROSINE (CAS# 60-18-4); (M+H)+	17200000	18300000	17000000	14400000	13900000	10400000	14800000	15300000	15300000	13000000	12400000	12700000	14900000	15600000	14200000	13400000	12500000	13000000
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+H)+[-H2O]											2884							
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+NA)+	10859	29008	31239	32007	37912	27708	23296	30319	21918	12608	21728	19880	24029	21899	28549	15021	20423	21305
URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M+H)+																1037		
URATE (CAS# 69-93-2); (M+H)+				53666														
URIDINE (CAS# 58-96-8); (M+H)+		22836			10137					2484								
URIDINE (CAS# 58-96-8); (M+NA)+	147957	58515	42102		26538	15409	31289	16762	37222	58906	48474	26108	38703		27288	24219	18589	
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M+H)+								1187									1085	
UROCANATE (CAS# 104-98-3); (M+H)+	33045	8176	43344	5235	29961		7087		22623	28306	29313	37334		26061		33142		
URSODIOL (CAS# 128-13-2); (M+NA)+												17145		2719		21552		
VALINE (CAS# 72-18-4); (M+H)+	5341122	5242998	5211652	4814638	3368606	2658825	5307277	5251789	5594289	4037160	4149429	4164647	4612788	4222910	4603416	4519066	3651026	3995546
VALINE (CAS# 72-18-4); (M+NA)+			20826	17359		14596		32576	33386		23083			11765	23270	9814		
XANTHINE (CAS# 69-89-6); (M+H)+	74389	46389	47466	48995	43002	30424	68685	61432	61059		53423							39400
XANTHOSINE (CAS# 146-80-5); (M+H)+		41640	39367	14751	10543	8083	23490	23959	20788	32741	32546	28305	39539	39283	36965	20064	16959	16330
XANTHOSINE 5'-PHOSPHATE (CAS# 523-98-8); (2M+H)+	15148										10173			6461				
XANTHOSINE 5'-PHOSPHATE (CAS# 523-98-8); (M+H)+								1380										
XANTHURENIC ACID (CAS# 59-00-7); (M+H)+	8002	7426	4517	5679	4596	2578	6396	7701	5740	4806	4158	5601	7452	6543	4034	8110	6641	8039
XYLOSE (CAS# 58-86-6); (2M+NA)+[-H2O]			21646				10329							6396		36713		
ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+	6162313	6914733	6905322	8953278	8101013	7108769	8299518	8473119	7684097	6705049	7567983	7854297	6426546	9092691	6536291	8776292	6874302	7881635
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	moverz_quant	ri	ri_type	pubchem_id	inchi_key	kegg_id	other_id	other_id_type
(2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M+H)+	125.025	1.06		339
(S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M+H)+	198.0656	0.675		440473
1-(4-HYDROXYPHENYL)-2-AMINOETHANOL (CAS# 104-14-3); (M+H)+[-H2O]	153.0781	0.51		4581
1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+	101.0481	0.846		5460234
1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+	281.1127	3.059		27476
1-METHYLNICOTINAMIDE (CAS# ); M+	137.0716	0.665		457
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O]	356.2895	22.92		5283468
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+	356.2942	22.738		5283468
1-PHENYLETHANOL (CAS# 1445-91-6); (M+H)+[-H2O]	122.0732	2.923		7409
16:0 LYSO PC (CAS# 17364-16-8); (M+H)+	495.3307	22.317		460602
16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+	495.3335	22.255		460602
16:0-18:0 PC (CAS# 59403-51-9); (M+H)+	761.5873	25.316		18631368
16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+	761.5873	25.533		18631368
18:0 LYSO-PE (CAS# 69747-55-3); (2M+H)+	481.317	22.966		9547068
18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+	481.3197	22.715		9547068
18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+	481.3201	22.442		9547068
2'-DEOXYINOSINE (CAS# 890-38-0); (2M+H)+	252.0875	2.096		65058
2'-DEOXYINOSINE (CAS# 890-38-0); (M+H)+	252.088	2.108		65058
2'-DEOXYINOSINE (CAS# 890-38-0); (M+NA)+	252.0869	2.101		65058
2-(DIPHENYLMETHOXY)-N-METHYLETHYLAMINE (CAS# 17471-10-2); (M+H)+	241.1464	10.841		40791
2-HYDROXYPYRIDINE (CAS# 142-08-5); (M+H)+	95.0373	1.728		8871
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+NA)+	146.0588	3.584		12046
2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O]	87.069	0.793		9023
20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+	551.3984	23.085		24779473
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+H)+	814.6915	28.141		44260127
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+	814.6904	28.028		44260127
25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+H)+[-H2O]	402.3476	22.913		65094
25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+NA)+	402.3507	22.658		65094
3'-CMP (CAS# 63-37-6); (M+H)+	323.0523	0.767		66535
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA)+	182.0566	3.857		9378
3-AMINO-4-HYDROXYBENZOIC ACID (CAS# 1571-72-8); (M+H)+	153.0419	1.222		65083
3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O]	103.0635	1.839		64956
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+	162.0542	1.692		1662
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O]	122.037	4.857		101
3-METHOXYTYROSINE (CAS# 4214-13-5); (M+H)+	211.0835	2.037		9307
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+NA)+	146.0588	3.583		12284
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+	160.0747	5.76		12292
3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+NA)+	318.2556	20.803		92787
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+	145.0739	1.845		18189
4-AMINOBENZOATE (CAS# 150-13-0); (M+H)+	137.0474	2.864		978
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M+H)+	189.0428	4.96		3845
4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4); (M+H)+[-H2O]	184.0735	2.189		688030
4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+	131.0586	0.647		440015
4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M+H)+	152.0461	4.668		127
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+	130.0639	4.682		70
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+	297.0902	4.56		439176
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+	297.09	4.563		439176
5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+	131.0586	0.647		137
5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+	117.0792	0.729		138
5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+	191.06	4.107		1826
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M+H)+	220.0864	1.819		439280
5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M+H)+	459.1866	3.702		9825434
5-OXOPROLINE (CAS# 4042-36-8); (M+H)+	129.0429	1.184		7405
5-OXOPROLINE (CAS# 4042-36-8); (M+NA)+	129.0434	1.204		7405
5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O]	386.3555	24.648		65728
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+	160.0747	5.766		385
ABRINE (CAS# 526-31-8); (M+H)+	218.1071	3.595		160511
ACETYLCHOLINE (CAS# 51-84-3); M+	146.1168	3.923		187
ADENINE (CAS# 73-24-5); (M+H)+	135.0545	0.716		190
ADENOSINE 5'-DIPHOSPHATE (CAS# 58-64-0); (M+H)+	427.0301	1.036		6022
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+	347.0646	1.095		6083
ADENOSINE 5'-PHOSPHOSULFATE (CAS# 485-84-7); (M+NA)+	427.0235	1.107		10238
ADIPIC ACID (CAS# 124-04-9 ); (M+NA)+	146.0588	3.583		196
ADP-RIBOSE (CAS# ); (M+H)+	559.0714	0.935		33576
ADP-RIBOSE (CAS# ); (M+H)+[-H2O]	559.0727	1.01		33576
ADPGLUCOSE (CAS# ); (M+H)+	589.0836	0.99		16500
AHBA (CAS# 76045-71-1); (M+H)+	153.0419	1.222		127115
ALANINE (CAS# 56-41-7); (2M+H)+[-H2O]	89.048	1.238		5950
ALANINE (CAS# 56-41-7); (M+H)+	89.0472	1.454		5950
ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O]	180.0647	1.691		439507
ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M+NA)+	260.0287	0.651		123912
ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M+H)+[-H2O]	146.0206	0.967		51
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+	278.2242	22.805		5280934
ANDROSTERONE (CAS# 53-41-8); (M+NA)+	290.2245	19.853		5879
ANTHRANILATE (CAS# 118-92-3); (M+H)+	137.0473	4.998		227
ARACHIDIC ACID (CAS# 506-30-9); (M+NA)+	312.3023	23.225		10467
ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O]	176.0309	1.145		54670067
ASPARTATE (CAS# 56-84-8); (M+H)+	133.0374	0.69		5960
ASPARTATE (CAS# 56-84-8); (M+NA)+	133.0377	0.629		5960
AZELAIC ACID (CAS# 123-99-9); (M+NA)+	188.106	10.821		2266
BENZOIN (CAS# 119-53-9); (M+NA)+	212.0854	13.183		667422
BETA-ALANINE (CAS# 107-95-9); (M+H)+	89.0481	0.696		239
BETA-MALTOSE (CAS# 69-79-4); (M+NA)+	342.1186	0.714		439186
BETAINE (CAS# 107-43-7); (M+H)+	117.0792	0.693		247
BETAINE (CAS# 107-43-7); (M+NA)+	117.0787	0.692		247
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+	390.2784	23.134		8343
BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M+H)+	498.109	0.707		90657696
BIURET (CAS# 108-19-0); (M+NA)+	103.0374	0.847		7913
BOC-ALA-OH (CAS# 15761-38-3); (M+NA)+	189.1007	9.518		85082
CAFFEINE (CAS# 58-08-2); (M+H)+	194.0809	5.977		2519
CAFFEINE (CAS# 58-08-2); (M+NA)+	194.0807	5.776		2519
CALCIDIOL (CAS# 19356-17-3); (M+NA)+	400.3326	22.742		5283731
CARNOSINE (CAS# 305-84-0); (M+H)+	226.1082	0.603		439224
CELLOBIOSE (CAS# 528-50-7); (M+NA)+	342.1186	0.714		294
CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O]	386.3555	24.648		5997
CHOLINE (CAS# 62-49-7); M+	104.1074	0.665		305
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+	183.0659	0.702		1014
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+NA)+	183.0661	0.631		1014
CIS-VACCENIC ACID (CAS# 506-17-2); (M+H)+	282.2544	22.775		5282761
CIS-ZEATIN (CAS# 1637-39-4); (M+H)+	219.1124	3.96		688597
CITRATE (CAS# 77-92-9); (M+H)+[-H2O]	192.0289	0.679		311
CITRATE (CAS# 77-92-9); (M+NA)+	192.0275	1.056		311
CITRULLINE (CAS# 372-75-8); (M+NA)+	175.0963	0.723		9750
CMP (CAS# 63-37-6); (M+H)+	323.0523	0.767		6131
CORTISONE (CAS# 53-06-5); (M+NA)+	360.1952	13.478		222786
CREATINE (CAS# 57-00-1); (M+H)+	131.0697	0.692		586
CREATININE (CAS# 60-27-5); (M+H)+	113.0584	0.69		588
CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+H)+	114.0616	0.689		71309782
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+H)+	488.1078	0.718		13804
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+K)+	488.1059	0.705		13804
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+NA)+	488.1078	0.703		13804
CYTOSINE (CAS# 71-30-7); (M+H)+	111.0434	0.754		597
CYTOSINE (CAS# 71-30-7); (M+NA)+	111.0435	0.73		597
D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+[-H2O]	179.0781	0.885		3034366
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+K)+	260.0298	0.66		5958
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+NA)+	260.0296	0.651		5958
D-MANNOSAMINE (CAS# 14307-02-9); (M+H)+[-H2O]	179.0781	0.885		3034366
D-ORNITHINE (CAS# 348-66-3); (M+H)+	132.0891	0.559		6262
D-ORNITHINE (CAS# 348-66-3); (M+H)+[-H2O]	132.0896	0.554		6262
D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O]	180.0645	0.714		90008
DEBRISOQUIN (CAS# 581-88-4); (M+H)+	175.1109	5.197		2966
DECANOATE (CAS# 334-48-5); (2M+NA)+	172.1464	22.866		2969
DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+	174.0181	0.649		210328
DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+[-H2O]	174.015	0.827		210328
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+H)+	392.2896	21.937		222528
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+	392.2939	21.718		222528
DEOXYCYTIDINE (CAS# 951-77-9); (M+H)+	227.0927	1.241		13711
DEPHOSPHO-COA (CAS# 3633-59-8); (M+NA)+	687.1455	3.677		444485
DGMP (CAS# 902-04-5); (M+H)+	347.0646	1.411		6994968
DUMP (CAS# 964-26-1); (2M+NA)+	308.0397	0.879		65063
ELAIDIC ACID (CAS# 112-79-8); (M+H)+	282.2544	22.775		637517
ELAIDIC ACID (CAS# 112-79-8); (M+NA)+	282.2583	22.867		637517
ERUCIC ACID (CAS# 112-86-7); (M+NA)+	338.3215	23.523		5281116
ERYTHRITOL (CAS# 149-32-6); (M+NA)+	122.0576	0.615		222285
ESTRONE (CAS# 53-16-7); (M+H)+	270.1596	16.439		5870
ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M+H)+	141.0183	1.105		1015
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M+H)+	785.1562	6.293		643975
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M+NA)+	785.156	6.287		643975
FOLIC ACID (CAS# 59-30-3); (M+H)+	441.1404	5.951		6037
FOLIC ACID (CAS# 59-30-3); (M+NA)+	441.1418	5.949		6037
FRUCTOSE (CAS# 57-48-7); (M+NA)+	180.0638	0.672		5984
GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+H)+	182.0794	0.515		11850
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+	250.061	1.004		123938
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+[-H2O]	250.0625	0.996		123938
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+	278.2242	22.805		5280933
GDPMANNOSE (CAS# ); (M+H)+	605.0731	0.827		18396
GDPMANNOSE (CAS# ); (M+NA)+	605.0761	0.814		18396
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M+NA)+	346.1389	8.576		6466
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+	346.1424	8.58		6466
GLUCOSAMINATE (CAS# 3646-68-2); (M+H)+	195.0737	0.879		73563
GLUCOSAMINE 6-PHOSPHATE (CAS# 3616-42-0); (M+H)+	259.0471	0.712		439217
GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O]	180.0645	0.715		5793
GLUCOSE (CAS# 50-99-7); (M+NA)+	180.0638	0.672		5793
GLUTAMATE (CAS# 56-86-0); (M+H)+	147.054	0.695		33032
GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O]	147.0535	0.67		33032
GLUTAMINE (CAS# 56-85-9); (M+NA)+	146.0685	0.631		5961
GLUTARATE (CAS# 110-94-1); (M+NA)+	132.0416	2.074		743
GLUTATHIONE (CAS# 27025-41-8); (M+H)+	612.1526	1.374		124886
GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2	612.1549	1.378		124886
GLYCERALDEHYDE (CAS# 367-47-5); (2M+H)+[-H2O]	90.0325	1.677		79014
GLYCINE (CAS# 56-40-6); (M+H)+	75.0321	0.676		750
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+[-H2O]	449.311	20.351		9548796
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+	449.3145	20.35		9548796
GLYCOCHOLATE (CAS# 475-31-0); (M+NA)+	465.3114	18.643		10140
GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+	433.3181	21.644		115245
GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+[-H2O]	433.3171	21.508		115245
GUANINE (CAS# 73-40-5); (M+H)+	151.0498	1.015		764
GUANOSINE (CAS# 118-00-3); (M+H)+	283.0924	1.851		6802
GUANOSINE (CAS# 118-00-3); (M+NA)+	283.0925	1.82		6802
GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M+H)+	589.0836	0.99		451
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (2M+NA)+[-H2O]	363.055	1.051		6804
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M+H)+	363.0598	0.987		6804
HOMOSERINE (CAS# 672-15-1); (M+H)+	119.0587	0.703		12647
HOMOSERINE (CAS# 672-15-1); (M+NA)+	119.0574	0.571		12647
HOMOVANILLATE (CAS# 306-08-1); (M+H)+	182.0581	5.758		1738
HYPOXANTHINE (CAS# 68-94-0); (M+NA)+	136.0378	1.139		790
INDOLE (CAS# 120-72-9); (2M+NA)+	117.0584	6.551		798
INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+	159.0684	1.854		800
INOSINE (CAS# 58-63-9); (M+H)+	268.0827	1.833		6021
INOSINE (CAS# 58-63-9); (M+NA)+	268.0819	1.798		6021
ISOLEUCINE (CAS# 73-32-5); (M+H)+	131.095	1.611		6306
ISOLEUCINE (CAS# 73-32-5); (M+NA)+	131.0937	1.598		6306
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+H)+	210.1253	13.238		5281166
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+	210.1261	13.238		5281166
KYNURENINE (CAS# 343-65-7); (M+H)+	208.0851	2.237		161166
KYNURENINE (CAS# 343-65-7); (M+NA)+	208.0858	2.227		161166
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+	119.0587	0.703		99289
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O]	119.0586	0.69		99289
L-ARGININE (CAS# 74-79-3); (M+NA)+	174.1105	0.615		6322
L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M+H)+	176.1063	0.645		16217579
L-CARNITINE (CAS# 541-15-1); (M+H)+	161.105	0.667		10917
L-HISTIDINE (CAS# 71-00-1); (M+H)+	155.068	0.706		6274
L-HISTIDINE (CAS# 71-00-1); (M+NA)+	155.0703	0.62		6274
L-ORNITHINE (CAS# 70-26-8); (M+H)+	132.0891	0.559		6262
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+	206.0849	3.676		16217285
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M+H)+	138.046	5.427		227
LACTOSE (CAS# 63-42-3); (M+K)+	342.1185	0.716		440995
LACTOSE (CAS# 63-42-3); (M+NA)+	342.1186	0.714		440995
LANOSTEROL (CAS# 79-63-0); (M+NA)+	426.3886	23.55		246983
LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+	343.2712	18.018		168381
LAUROYLCARNITINE (CAS# 25518-54-1); (M+NA)+	343.2691	17.961		168381
LEUCINE (CAS# 328-39-2); (M+H)+	131.095	1.629		6106
LEUCINE (CAS# 328-39-2); (M+NA)+	131.0947	1.63		6106
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+	336.2275	20.73		5280492
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O]	336.2297	20.773		5280492
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+NA)+	336.2292	20.535		5280492
LINOLEATE (CAS# 60-33-3); (M+NA)+	280.2398	18.63		5280450
LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+	376.2982	22.337		9903
LOPERAMIDE (CAS# 34552-83-5); (M+H)+	476.2257	15.295		3955
LUMICHROME (CAS# 1086-80-2); (M+H)+	242.0827	11.006		5326566
LUMICHROME (CAS# 1086-80-2); (M+NA)+	242.0814	11.016		5326566
LYSINE (CAS# 56-87-1); (M+H)+	146.106	0.558		5962
LYSINE (CAS# 56-87-1); (M+NA)+	146.1058	0.572		5962
M-HYDROXYMANDELIC ACID (CAS# 17119-15-2); (M+NA)+[-H2O]	168.0427	1.901		86957
MALATE (CAS# 636-61-3); (M+NA)+	134.0214	0.83		222656
MALEAMATE (CAS# 557-24-4); (M+H)+	115.0263	0.718		5280451
MALTOSE (CAS# 69-79-4); (M+NA)+	342.1186	0.714		439186
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M+NA)+	260.0296	0.651		439198
MELIBIOSE (CAS# 585-99-9); (M+K)+	342.1185	0.716		440658
MELIBIOSE (CAS# 585-99-9); (M+NA)+	342.1186	0.714		440658
MENAQUINONE (CAS# 11032-49-8); (M+H)+	444.3018	24.403		5280374
METHIONINE (CAS# 63-68-3); (M+H)+	149.0514	1.015		6137
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)+	194.0793	0.888		94214
METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+	224.1408	16.054		5281929
MEVALONIC ACID (CAS# 674-26-0); (M+NA)+	148.0744	1.708		439230
MEVALONIC ACID (CAS# 674-26-0); (M+NA)+[-H2O]	148.0733	1.365		439230
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+NA)+	146.0588	3.583		73917
MYO-INOSITOL (CAS# 87-89-8); (M+NA)+	180.0638	0.672		892
N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+	169.0841	0.67		64969
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+	221.0918	0.718		446101
N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+H)+	221.0918	0.718		53477792
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+	191.0601	4.111		448580
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+	191.062	4.11		448580
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+	147.0543	0.86		65249
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O]	147.0535	0.758		65249
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+NA)+	147.0525	0.675		65249
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+	131.0581	1.448		88064
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+	173.1068	7.154		75619
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+H)+	207.088	7.812		74839
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+	207.0904	7.785		74839
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+	221.0914	0.718		35717
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+H)+	309.1082	0.716		439197
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+NA)+	309.1062	0.698		439197
N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+	188.1147	0.87		92907
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+	127.0991	8.007		13017
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+	127.0988	8		13017
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+	147.054	0.7		4376
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+NA)+	147.0525	0.675		4376
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O]	161.069	2.025		439377
N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+	137.0465	0.507		5570
N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+H)+	339.2744	22.834		6436908
NAD (CAS# 53-84-9); (M+2H)+2	663.111	1.052		5893
NAD (CAS# 53-84-9); (M+H)+	663.1093	1.037		5893
NAD (CAS# 53-84-9); (M+NA)+	663.1081	1.022		5893
NICOTINAMIDE (CAS# 98-92-0); (M+H)+	122.0481	1.107		936
NICOTINAMIDE MONONUCLEOTIDE (CAS# 1094-61-7); (M+H)+	334.0535	0.718		14180
NICOTINATE (CAS# 59-67-6); (M+H)+	123.0329	1.068		938
NONANOATE (CAS# 112-05-0); (M+NA)+	158.1296	13.385		8158
NORADRENALINE (CAS# 51-41-2); (M+H)+	169.0742	0.754		951
NORADRENALINE (CAS# 51-41-2); (M+H)+[-H2O]	169.0723	0.789		951
NORLEUCINE (CAS# 327-57-1); (M+H)+	131.0949	1.632		21236
NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O]	183.0897	2.549		688100
NORVALINE (CAS# 6600-40-4); (M+H)+	117.0794	0.909		65098
NORVALINE (CAS# 6600-40-4); M+[-CO2H]	117.0798	0.909		65098
O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+	203.1162	0.967		18230
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+H)+	185.0106	0.623		106
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+NA)+	185.0107	0.697		106
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (M+H)+	185.0098	0.697		106
O-PHOSPHOSERINE (CAS# 407-41-0); (M+H)+	185.0098	0.668		68841
O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+	219.0746	0.746		439406
OLEAMIDE (CAS# 301-02-0); (M+H)+	281.2691	22.679		5283387
OLEIC ACID (CAS# 112-80-1); (M+H)+	282.2544	22.664		445639
OLEIC ACID (CAS# 112-80-1); (M+NA)+	282.2558	22.513		445639
OMEPRAZOLE (CAS# 73590-58-6); (M+H)+	345.1164	11.147		4594
OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+	289.1279	1.238		7018721
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2	612.1549	1.378		65359
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+	612.1526	1.374		65359
PALATINOSE (CAS# 343336-76-5); (M+NA)+	342.1186	0.714		439559
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+	399.3356	21.401		11953816
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+NA)+	399.3346	21.403		11953816
PANTOTHENATE (CAS# 79-83-4); (M+H)+	219.1111	3.3		6613
PANTOTHENATE (CAS# 79-83-4); (M+NA)+	219.1113	3.302		6613
PARAXANTHINE (CAS# 611-59-6); (M+NA)+	180.0647	4.37		4687
PHENETHYLAMINE (CAS# 64-04-0); (M+H)+	121.088	2.947		1001
PHENYLALANINE (CAS# 63-91-2); (M+H)+	165.0791	2.549		6140
PHENYLALANINE (CAS# 63-91-2); (M+NA)+	165.0792	2.551		6140
PHOSPHOCREATINE (CAS# 67-07-2); (M+H)+	211.0365	0.696		9548602
PHTHALATE (CAS# 88-99-3); (M+NA)+	166.0272	4.863		1017
PHYLLOQUINONE (CAS# 84-80-0); (M+H)+	450.3495	26.311		4812
PICOLINIC ACID (CAS# 98-98-6); (M+H)+	123.0332	1.038		1018
PINITOL (CAS# 10284-63-6); (M+NA)+	194.0793	0.888		164619
PIPECOLATE (CAS# 535-75-1); (M+H)+	129.0787	0.558		849
PIPECOLATE (CAS# 535-75-1); (M+NA)+	129.0777	0.749		849
PORPHOBILINOGEN (CAS# 487-90-1); (M+NA)+	226.0972	2.084		1021
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+H)+	162.1001	0.559		83228
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+NA)+	162.1	0.538		83228
PROGESTERONE (CAS# 57-83-0); (M+H)+	314.2275	19.896		5994
PROLINE (CAS# 147-85-3); (M+H)+	115.0635	0.71		145742
PROLINE (CAS# 147-85-3); (M+NA)+	115.0644	0.866		145742
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+	352.2244	16.808		5280360
PTERIN (CAS# 2236-60-4); (M+H)+	163.0503	1.726		73000
PURINE (CAS# 120-73-0); (M+H)+	120.0425	1.122		1044
PYRIDOXAL (CAS# 66-72-8); (M+H)+	167.0588	1.09		1050
PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O]	167.0598	2.059		1050
PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (M+H)+	247.0264	1.333		1051
PYRIDOXINE (CAS# 65-23-6); (M+H)+	169.0741	1.168		1054
QUINATE (CAS# 77-95-2); (M+NA)+	192.0641	0.779		6508
QUINOLIN-2-OL (CAS# 59-31-4); (M+NA)+	145.0539	7.76		6038
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+	302.246	22.183		79050
RAFFINOSE (CAS# 512-69-6); (M+K)+	504.1689	0.712		439242
RAFFINOSE (CAS# 512-69-6); (M+NA)+	504.1714	0.716		439242
RIBOFLAVIN (CAS# 83-88-5); (M+H)+	376.139	7.689		493570
RIBOFLAVIN (CAS# 83-88-5); (M+NA)+	376.14	7.689		493570
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+	384.1241	1.552		439155
S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+	398.1371	0.668		34755
SALICYLAMIDE (CAS# 65-45-2); (M+H)+	137.0481	5.173		5147
SARCOSINE (CAS# 107-97-1); (M+H)+	89.0481	0.696		1088
SEBACIC ACID (CAS# 111-20-6); (M+NA)+	202.1224	13.032		5192
SELENOCYSTAMINE (CAS# 2697-61-2); (M+H)+	247.9343	0.548		115119
SERINE (CAS# 56-45-1); (M+H)+	105.042	1.019		617
SHIKIMATE (CAS# 138-59-0); (M+NA)+	174.0538	0.6		8742
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+	257.1032	0.714		439285
SPERMIDINE (CAS# 124-20-9); (M+H)+	145.1577	0.564		1102
SPERMINE (CAS# 71-44-3); (M+H)+	202.2146	0.582		1103
SPHINGANINE (CAS# 764-22-7); (M+H)+	301.2959	20.58		644260
SPHINGOSINE (CAS# 123-78-4); (M+H)+	299.2826	20.486		5280335
SPHINGOSINE (CAS# 123-78-4); (M+H)+[-H2O]	299.2809	20.485		5280335
SPHINGOSINE (CAS# 123-78-4); (M+NA)+	299.2814	20.485		5280335
SQUALENE (CAS# 111-02-4); (M+K)+	410.3936	24.373		5280370
STACHYOSE (CAS# 54261-98-2); (M+K)+	666.2213	0.716		439531
STACHYOSE (CAS# 54261-98-2); (M+NA)+	666.2228	0.72		439531
SUBERIC ACID (CAS# 505-48-6); (M+NA)+	174.0909	8.329		10457
SUCROSE (CAS# 57-50-1); (M+NA)+	342.1186	0.714		5988
SULFADIMETHOXINE (CAS# 122-11-2); (M+NA)+	310.076	9.444		5323
TAURINE (CAS# 107-35-7); (M+H)+	125.0155	0.809		1123
TAURINE (CAS# 107-35-7); (M+K)+	125.0156	0.623		1123
TAURINE (CAS# 107-35-7); (M+NA)+	125.0147	0.637		1123
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+	483.3065	21.948		439763
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+[-H2O]	483.3017	22.02		439763
THEOBROMINE (CAS# 83-67-0); (M+NA)+	180.0643	3.513		5429
THEOPHYLLINE (CAS# 58-55-9); (M+NA)+	180.0647	4.325		2153
THIAMIN (CAS# 59-43-8); M+	265.1131	0.667		1130
THIAMIN (CAS# 59-43-8); M+[-C6H9NOS]	265.1122	0.671		1130
THREONINE (CAS# 72-19-5); (M+H)+[-H2O]	119.0586	0.831		6288
THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M+NA)+	362.1672	1.837		638678
TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+	131.0581	0.647		5810
TRICARBALLYLIC ACID (CAS# 99-14-9); (M+H)+[-H2O]	176.0309	1.145		14925
TRYPTAMINE (CAS# 61-54-1); (M+H)+	160.0992	3.879		1150
TRYPTOPHAN (CAS# 73-22-3); (M+H)+	204.088	3.675		6305
TRYPTOPHAN (CAS# 73-22-3); (M+NA)+	204.0893	3.674		6305
TRYPTOPHANAMIDE (CAS# 20696-57-5); (M+H)+	203.1071	2.715		439356
TYROSINE (CAS# 60-18-4); (M+H)+	181.0738	1.35		6057
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+H)+[-H2O]	607.084	0.999		23724461
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+NA)+	607.0815	0.754		23724461
URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M+H)+	156.0157	1.305		6971263
URATE (CAS# 69-93-2); (M+H)+	168.0287	1.038		1175
URIDINE (CAS# 58-96-8); (M+H)+	244.0689	1.369		6029
URIDINE (CAS# 58-96-8); (M+NA)+	244.0699	1.377		6029
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M+H)+	324.0381	0.906		6030
UROCANATE (CAS# 104-98-3); (M+H)+	138.0425	1.119		736715
URSODIOL (CAS# 128-13-2); (M+NA)+	392.2939	21.718		31401
VALINE (CAS# 72-18-4); (M+H)+	117.0794	0.909		6287
VALINE (CAS# 72-18-4); (M+NA)+	117.0784	0.894		6287
XANTHINE (CAS# 69-89-6); (M+H)+	152.0339	1.234		1188
XANTHOSINE (CAS# 146-80-5); (M+H)+	284.0772	2.323		64959
XANTHOSINE 5'-PHOSPHATE (CAS# 523-98-8); (2M+H)+	364.0387	0.96		73323
XANTHOSINE 5'-PHOSPHATE (CAS# 523-98-8); (M+H)+	364.0388	1.222		73323
XANTHURENIC ACID (CAS# 59-00-7); (M+H)+	205.0377	4.682		5699
XYLOSE (CAS# 58-86-6); (2M+NA)+[-H2O]	150.0526	2.004		135191
ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+	219.1123	3.96		449093
METABOLITES_END
#END