#METABOLOMICS WORKBENCH araskind_20170619_111346 DATATRACK_ID:992 STUDY_ID:ST000697 ANALYSIS_ID:AN001081 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                      	NEGATIVE
#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
(-)-SALSOLINOL (CAS# 27740-96-1); (M+CL)-		1514		3207			3515	2767	4692	2924	5434			4300	
(S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M-H)-		1918	8366	4462	3988	11310	13348		8965	13535	3606	9596	15679	1969	10554
(S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)-	7639393	3936603	4597300	3148546	3310111	2108247	2112778	2208736	1720549	3071071	2783094	2315605	2389964	2237588	2700547
(S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)-											8336				
1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M-H)-	21731	12594	13608	11673	12813					11948					9981
10-HYDROXYDECANOATE (CAS# 1679-53-4); (M-H)-					6390		5431				2538	5446			5284
16:0 LYSO PC (CAS# 17364-16-8); (M+CL)-			3423	3201	5014				3043	2515	3004	5923		8797	7541
16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)-	16574	14773	16751	15305	25612	15641	9832	40729	72084	82599	44206	24110	32011	21084	171188
16:0-18:0 PC (CAS# 59403-51-9); (M+CL)-															89307
16:0-18:0 PC (CAS# 59403-51-9); (M+HCOO)-															7717
18:0 LYSO-PE (CAS# 69747-55-3); (M-H)-	5470	6318	4514	10017	16297	6555		3101		6496	18150	6457	23915	10922	33283
2'-DEOXYGUANOSINE (CAS# 961-07-9); (2M-H)+											2363				
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+CL)-													108549		
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M-H)-					10838	3405									
2'-DEOXYINOSINE (CAS# 890-38-0); (M+CL)-									1658						
2'-DEOXYINOSINE (CAS# 890-38-0); (M-H)-					27005			2058							11217
2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOSYLAMINE (CAS# 4229-38-3); (M+CL)-			621840					8358				190119			
2-AMINOETHYL DIHYDROGEN PHOSPHATE (CAS# 1071-23-4 ); (M-H)-	208981	362616	215145	27947	245708	66825	46857	55852		279156	41781	42179	49839	187016	45323
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+HCOO)-	4459	2841													
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)-	131705	91764	92317	84344		32181	52468	43131	54341	91660	47651	50308	41341	48759	103364
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)-	43574	82155	14880	10701	6808		22692	21481	40035	36424	15900	23502	14002	11783	26105
2-METHYLMALEATE (CAS# 498-23-7); (M-H)-	2964	9266	1677		17213	1463	6637	5331	9348	12063	7141		21663	2968	117662
2-OXOADIPATE (CAS# 3184-35-8); (M-H)-		6424													
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+HCOO)-				31360	14754	7282	22359	27891			106965		18006	65918	63314
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)-	54560	33439	38045	33838	43356	35925	36913	39169	36328	54589	34380	36726	34090	35549	68305
3-(4-HYDROXYPHENYL)PYRUVATE (CAS# 156-39-8 ); (M-H)-		1682													
3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M-H)-								1381							
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)-	1254908	1279230	1177243	1608718	2135456	446695	1221373	1244799	1274214	1824660	723567	1047931	1004825	1133205	2156351
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M-H)-		18535	8039		4321		10106			14786	9947	8739			
3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)-									3020						
3-HYDROXYPYRUVIC ACID (CAS# 1113-60-6); (M+HCOO)-				5344			5825	2721	5785	2677	4505	4454	4578	3731	
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)-	43967	82155	14681	10718	73071		22305	19447	42374	36424	15900	23502	14002	11752	26105
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)-	15015	30942	8143	4719	28210	10161	12021	5754	15625	6966		10658	4213	4796	7376
3-PHOSPHOGLYCERATE (CAS# ); (M-H)-			4107	2227		2641						49333	75456		
3-SULFINO-L-ALANINE (CAS# 1115-65-7); (M-H)-							1664								
4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)-	4358														
4-COUMARATE (CAS# 501-98-4); (M-H)-									1080						
4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M-H)-		18535	6974		23917		10106			14786	9947	8739			
4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)-	2403	10291			5790			1387	4488	5205		1465			
4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M-H)-					4332										
4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)-	3844343	1970297	2310292	1621258	1623077	1033658	970733	1030270	498397	1418298	1320734	896295	1156727	1094092	1292722
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)-	3843770	1969716	2310140	1620828	1622391	1033340	970559	1030011	498218	1418055	1320602	896085	1156636	1093787	1292573
4-NITROCATECHOL (CAS# 3316-09-4); (M-H)-	14847	64982	25703		184462	29957	19525		179172	10655	72657	55975	26450	10114	14392
4-NITROPHENOL (CAS# 100-02-7); (M-H)-	57853	129778	32932	26693	413173	23808	32857	57920	124850	52166	59030	56695	41325	89606	107959
5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+CL)-					5976					8306					8852
5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)-				8713	10461	3619	10916	4168	10907	12487	6017		5391	10384	18887
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)-	146427	110902	137942	139744	137046	91911	114094	123912	136377	137831	103186	152932	128542	129556	189929
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)-	88296	66051	84193	82762	83419	59273	67302	75786	80606	82593	61054	84243	72086	67405	95668
5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)-							8653					21017	40829	13207	
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)-		37723	43074	34014	90848	27218	28904			66107	50629				
5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M-H)-										1105					
5-OXOPROLINE (CAS# 4042-36-8); (M-H)-	28600000	23300000	23100000	21600000	21800000	13400000	17400000	15900000	16400000	20100000	18200000	14100000	17200000	19300000	17500000
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)-	15015	30986	8143	4719	28210	10161	12021	5754	15625	6966		10658	4213	4796	7376
6-HYDROXYNICOTINATE (CAS# 5006-66-6); (M-H)-		5187			1718										
7-AMINOCEPHALOSPORANIC ACID (CAS# 957-68-6); (M-H)-						1119							1406		
ADENINE (CAS# 73-24-5); (M-H)-	842047			118296							100391				
ADENOSINE (CAS# 58-61-7); (M+CL)-													108549		
ADENOSINE (CAS# 58-61-7); (M+HCOO)-			11259	3387			8687	49768	1989	38838	54757	80236	34227	42100	54629
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (2M-H)+			2227			33117	46775	202317	67428	42547	229194	106327	117493	146351	153943
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)-	421057	345779	350117	464323	385917	769650	830514	2454846	1237800	904024	2327554	1578904	2753523	2037402	2031491
ADIPIC ACID (CAS# 124-04-9 ); (M-H)-	43967	82155	14681	10718	73071		22305	19447	42374	36424	15900	23502	14002	11752	26105
ADP-RIBOSE (CAS# ); (M-H)-		1619	2330	4965	35008	17218		4355	15971	49606	2730	24836	21494	4331	92679
ADPGLUCOSE (CAS# ); (M-H)-	225281	174438	232881	284493	215967	268157	254759	260281	163792	196448	263220	307091	327836	230768	234218
ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O]	1255242	1279230	1181320	1604076	2136843	446841	1218494	1245079	1274214	1824660	723165	1047931	1005521	1133205	2156351
ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M-H)-	4870	44904	4684	4613	7042	45617	25911	34952	16956		63924	29769	29471	27619	14721
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)-	224970	230306	231484	211678	291537	193561	203628	225677	232360	530288	216020	292762	291262	251303	274589
ARABITOL (CAS# 7643-75-6); (M+CL)-													14486		
ARACHIDIC ACID (CAS# 506-30-9); (M-H)-	3442	2616	3347	2833	4361	2856	3178	3009	2604	9959	4457	4146	8618	4359	5380
ARACHIDONATE (CAS# 506-32-1); (M-H)-	7613	8296	8516	10004	12357	11150	10212	17659	12727	20284	13413	15182	12171	14072	19530
ASPARTATE (CAS# 56-84-8); (M+HCOO)-														6618	
ASPARTATE (CAS# 56-84-8); (M-H)-	61064		75486	75910	54880	188242	132010	137186	113729	60223	183334	199873	203857		112046
AZELAIC ACID (CAS# 123-99-9); (M-H)-	131015	198877	92498	58996	198924	95260	69859	67047	114598	74382	51464	92581	53050	55526	75596
BEHENIC ACID (CAS# 112-85-6); (M-H)-			1243	4516		2802		2777	1654	6934	6626	2243	17167	4208	4858
BENZALDEHYDE (CAS# 100-52-7); (M+HCOO)-					4332										
BENZOATE (CAS# 65-85-0); (M-H)-		17379	8039		22511		10106		34055	14786	9171	8739	1444		
BETA-ALANINE (CAS# 107-95-9); (M-H)-									10191		9766		9239	11443	
BETA-MALTOSE (CAS# 69-79-4); (2M-H)-[-H2O]	22238		12541			10063		11910		16273		11109	9211		14407
BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)-		2521			1095		1103						1771	1455	
BILIVERDIN (CAS# 114-25-0); (M-H)-					1431					1093					
BIOTIN (CAS# 58-85-5); (M-H)-	4297	3629	2557	2864	6100	1441	3263	1630	1888	2049	2634				2665
BOC-ALA-OH (CAS# 15761-38-3); (M-H)-	2015	1884	2661	2144	3317	3471	2765	3570	1957	4010	2099	2547	1719	1151	5016
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+CL)-													2019		
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+HCOO)-										1632			9483		
CAPRYLIC ACID (CAS# 124-07-2); (M-H)-					1639										
CHOLATE (CAS# 81-25-4); (M+CL)-					8347										
CHOLATE (CAS# 81-25-4); (M-H)-					111692										
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+HCOO)-					6671					1264					
CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)-	4015	3263	6226	6130	7944	7063	5387	11048	8240	40193	12368	20230	19540	12471	18442
CIS-ACONITATE (CAS# 585-84-2); (M-H)-	701363	799426	808442	777549	1152353	973145	583226	869550	649239	888510	744562	859349	820437	856069	1098959
CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)-	186970	191457	243494	258606	248444	362939	359938	727146	519718	1690876	699756	980209	729733	711344	853124
CIS-ZEATIN (CAS# 1637-39-4); (M+CL)-	1966261	1489197	1503682	1419414	1711727	1579577	1571950	1478275	1443240	1714441	1318420	1526741	1457160	1468281	1949997
CIS-ZEATIN (CAS# 1637-39-4); (M-H)-	2998979	2190551	2228585	2170280	2493975	2560915	2305388	2527644	2385789	2700951	2188415	2517214	2327450	2259069	2884312
CITRAMALATE (CAS# 2306-22-1); (M-H)-	81198	94143	76652	58720	95904	46238	36601	52809	63407	52027	53225	56255	49389	44757	67419
CITRATE (CAS# 77-92-9); (M-H)-	14800000	10900000	11600000	12200000	13300000	12500000	12000000	12100000	8475834	11600000	9451944	11600000	15200000	10900000	13900000
CORTISOL (CAS# 50-23-7); (M+CL)-		26742						2220				7670			
CORTISOL (CAS# 50-23-7); (M+HCOO)-	4981	130491	6965	6201	3094	2587	9998	8194	4691	3509	4135	35327	2420	1734	2500
CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)-	131015	198877	92498	58996	198924	95260	69859	67047	114577	70907	51464	92581	53050	55617	75596
CYSTATHIONINE (CAS# 56-88-2); (M-H)-								3102							
CYTIDINE (CAS# 65-46-3); (M+CL)-	1536					8311	1268								
CYTIDINE (CAS# 65-46-3); (M-H)-			141517	148297		199908	184807	142920	175438	153966	204220	152925	171516	211371	
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+CL)-				13947							14930		9180	13197	19815
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+HCOO)-		1827	1955		1509	1741									
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)-	137330	200839	237353	312865	293846	348477	359090	326107	315999	374812	250756	259371	235546	227670	256499
D-GALACTOSAMINE (CAS# 7535-00-4); (M+CL)-					95817			114359					131646		163329
D-GALACTOSAMINE (CAS# 7535-00-4); (M+HCOO)-	2448			3010			3473					1581	1898		2645
D-GLUCOSAMINE (CAS# 3416-24-8); (M+CL)-					96321								131318		163329
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)-	44986	44904	48074	21181	7042	75741	20453	34952	16956	11683	63924	77023	45237	27619	14721
D-LYXOSE (CAS# 1114-34-7); (M+HCOO)-	137330	198885	237353	312865	279228	348477	357980	324096	315999	374812	250756	259371	235546	227670	256499
D-LYXOSE (CAS# 1114-34-7); (M-H)-	4642		5969	5325	3204	10517	3617	4549	2628	5899	6118	6692		4784	3198
D-MANNOSAMINE (CAS# 14307-02-9); (M+HCOO)-				3010									1152		2645
D-ORNITHINE (CAS# 348-66-3); (M-H)-												16089	13529		
D-PSICOSE (CAS# 551-68-8); (M+CL)-	583882	579118	534945	524088	405012	976526	581600	636638	515699		650952	580124	561128	452247	
D-TAGATOSE (CAS# 87-81-0); (M+CL)-	583882	579118	534945	524088	405012	976526	581600	636638	515699		650952	580124	561128	452247	
DAMP (CAS# 653-63-4); (M-H)-				1841							17191				9793
DECANOATE (CAS# 334-48-5); (M-H)-	6425	6049	5689	5822	7455	6999	5214	6810	7333	8539	5602	6521	6852	6339	6457
DEHYDROASCORBATE (CAS# 490-83-5); (M+HCOO)-				1684		5066	2125					1014			7662
DEHYDROASCORBATE (CAS# 490-83-5); (M-H)-	627795		706566	628137	982063	572793	444005		490834	781453	369028	627663	573927	98113	877855
DEOXYCHOLIC ACID (CAS# 83-44-3); (2M-H)-					350575										
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+CL)-					94365										
DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)-					2674209										
DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)-	186023	145122	174349	160512	194469	200396	218591	213175	169113	198758	121589	173718	230977	90423	155230
DEOXYCYTIDINE (CAS# 951-77-9); (M-H)-	13568	13972	11083	13811	10341	5659	8666		7395	11609	10827	8200	8014	11514	9550
DEOXYGUANOSINE 5'-TRIPHOSPHATE (CAS# 2564-35-4); (M-H)-	29523		90283	129117	110384	3751	328515						5782		
DEOXYURIDINE (CAS# 951-78-0); (M+CL)-					4705	1639									
DEPHOSPHO-COA (CAS# 3633-59-8); (M-H)-	4465			3939	3534		4625	7508		4222	9436	4600	3476	7525	9437
DGDP (CAS# 653-63-4); (M-H)-				1841	7149	3213					17191				
DGMP (CAS# 902-04-5); (M-H)-	172321	161597	140808	95611			194799	342979	232000	195573	301917			261217	285008
DIACETYL (CAS# 431-03-8); (M+HCOO)-		29479			31480	8963			16159			10978			
DIHYDROXYMANDELIC ACID (CAS# 775-01-9); (M-H)-						4770									
EDTA (CAS# 60-00-4); (M-H)-			1266				1007		1777			1341		2745	
ELAIDIC ACID (CAS# 112-79-8); (M-H)-	186970	191457	243494	258606	248444	362939	359938	727146	519718	1690876	699756	980209	729733	712945	853124
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)-	1447806	835946	1021986	1087335	1159228	1127999	1149158	1081826	999002	1240531	962312	1155445	1085729	1031373	1436542
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)-	9501217	6016759	6959291	7216879	7823460	7653539	7616281	7164779	6761079	8164038	6316625	7409417	7060250	6536506	8870608
ERUCIC ACID (CAS# 112-86-7); (M-H)-	2489		2053	2178	1769		2430			4833	3187	1973	5521	2454	3828
ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M-H)-	208981	376344	215145	175657	245708	66825	46857	55852		279156	41781	42179	49839	187016	197691
ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)-	27800	39258	17293	14739	59066	17190	15311	21301	29641	21804	15576	23430	15777	17561	30980
FERULATE (CAS# 1135-24-6); (M-H)-					5490										
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M-H)-	158574	120902	147252	132838	197613	127871	165901	121927	130169	163654	94511	134699	108140	114019	173577
FOLIC ACID (CAS# 59-30-3); (M-H)-	82846	54045	49806	42794	52338	16403	36970	29102	31488	42068		19554	18612	33671	31028
FRUCTOSE (CAS# 57-48-7); (M+CL)-	583882	579118	534945	524088	405012	976526	581600	636638	515699		650952	580124	561128	452247	
FRUCTOSE (CAS# 57-48-7); (M+HCOO)-	73136	46452	52270	42152	55096	53589	43214	42406	31230	48257	27016	32632	38642	23373	39505
FUMARATE (CAS# 110-17-8); (M-H)-	45742	53290	52845	51445	72545	65067	63317	52338	42862	51755	88496	58542	67269	53724	70327
GALACTARATE (CAS# 526-99-8); (M-H)-	2459	3357		10555	4024	33929	21942	19878			17260				7632
GALACTURONIC ACID (CAS# 91510-62-2); (M-H)-	17471	24431	21451	27750	17103	46601	40802	35538	28326	24072	40752		38423	40638	29839
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)-		29479			31480	8963			16159			10978			
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M-H)-	9059	29418	5067	7255	40145	19138	19529	14926	18942	23269	21179	14293	37665	21704	11083
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)-	224970	230306	231484	211678	291537	193561	205444	225677	232360	530288	216020	292761	291262	251303	274589
GDPGLUCOSE (CAS# ); (M-H)-	1935			6687											
GDPMANNOSE (CAS# ); (M-H)-	80878	195375	221017	111999	138651	324964	285364	198157	219937	185934	149945	405412	560184	169857	258914
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)-	27725	12424	14250	15173	22643	18816	16418	16140	13181	18573	10644	17265	15630	11460	23293
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)-	65608	45612	50745	50978	57952	53425	53416	50337	44812	54886	41232	50697	50414	45632	64074
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)-	872981	573147	636427	644594	770385	713782	665955	652675	605627	713595	538183	681184	662501	567808	821416
GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O]	10700000	8300073	9494152	8584210	8556107	8665066	8507073	7324315	6287626	8519463	6996233	7821518	7493653	7014111	8764460
GLUCARIC ACID (CAS# 87-73-0); (M-H)-	2459	3357		10555	4024	33929	21942	19878			17260				9570
GLUCONIC ACID (CAS# 526-95-4); (M-H)-	137330	200839	237353	312865	293846	348477	359090	326020	315999	373478	250756	259371	235546	227670	256499
GLUCOSE (CAS# 50-99-7); (2M+HCOO)-[-H2O]		2521			1095								1771		
GLUCOSE (CAS# 50-99-7); (M+CL)-	583882	579118	534945	524088	405012	976526	581600	636638	515699		650952	580124	561128	452247	
GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)-	4870	44904	4684	4613	7042	45617	20453	34952	16956	11683	63924	29769	29471	27619	14721
GLUCURONIC ACID (CAS# 6556-12-3); (M-H)-	17471	24431	24453	30113	17103	46601	40802	35538	31535	26750	40752		38423	40638	29839
GLUTAMATE (CAS# 56-86-0); (M-H)-		1801234	2081061	2274170	2135973	2879624	2535703	2338984	2217221	2055456	2817842	3057400	2872748	2734032	3431997
GLUTAMINE (CAS# 56-85-9); (M-H)-								1476367		1415178					
GLUTARATE (CAS# 110-94-1); (M-H)-	12840	29479			31480	8963	6153		16159			10978			11091
GLUTATHIONE (CAS# 27025-41-8); (M-H)-	2246724	2176220	1456634	1397016	2054039	1161735	1326581	1391315	1290647	1245038	1122283	1131811	1354521	805148	1409775
GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O]	1254908	1279230	1177243	1608718	2135456	446695	1221373	1244799	1274214	1824660	723567	1047931	1004825	1133205	2156351
GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)-													11375	4861	
GLYCINE (CAS# 56-40-6); (M-H)-		10229													
GUANINE (CAS# 73-40-5); (M-H)-	3847			5156							7087				
GUANOSINE (CAS# 118-00-3); (M+CL)-															2969
GUANOSINE (CAS# 118-00-3); (M-H)-	73078	39001	67214	64858	45383	71230	36711	96497	51070	38367	139142	60124	50588	90542	95262
GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M-H)-	225281	174371	235205	284493	216509	195626	257725	262045	164359	196448	263220	307091	327836	232143	234218
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (2M-H)+	1698						6204				8093	3251		10130	11164
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)-	135365	112352	61922	231842	78804	119174	309927	461280	259713	141927	374714	207420	329963	427107	449647
HEPTADECANOATE (CAS# 506-12-7); (M-H)-	41510	39207	38699	37093	25197	36042	37888	21398	24766	231870	22946	28003	33501	49350	62348
HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)-				2205	2033	1906	1331	2327	1060	5585	6151	1813	3992	4545	3179
HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)-	1933128	1338237	1254203	1410595	2104649	1758804	1655056	990698	1936684	1708511	1839858	1787320	1884302	1701095	2381837
HYPOXANTHINE (CAS# 68-94-0); (M-H)-	15623	16715	11002		4968	12188	9770	9987	12740	7842		18187	26182	1746	12581
IMIDAZOLE-4-ACETATE (CAS# 645-65-8); (M-H)-				1697						1753	1664				
INOSINE (CAS# 58-63-9); (M+CL)-											152075				
INOSINE (CAS# 58-63-9); (M-H)-	58106	47147	45552	61571	109315	74039	120763	527643	564608	136563	1018510	292722	77788	399878	1402195
ISOCITRATE (CAS# 320-77-4); (M-H)-	10700000	8300073	9494152	8584210	8556107	8665066	8505433	7327496	6287626	8519463	6996233	7821518	7493653	7013113	8764460
ISOLEUCINE (CAS# 73-32-5); (M-H)-	3464109	2479594	2875890	2729790	2421187	1852583	2114738	2213163	1684091	2097090	2088098	2379643	1943746	2160955	2497470
ITACONATE (CAS# 97-65-4); (M-H)-		9266	1677			1463	6637	5331	9348	3553	7141		21663	2968	13207
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)-	55340	22895	27278	30431	43070	32610	32610	28493	23457	35682	18884	29055	24950	17489	44991
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)-	3583668	2385264	2663693	2734512	3162006	2956719	2815939	2714492	2411199	2960221	2231472	2798564	2660655	2333346	3402282
KYNURENINE (CAS# 343-65-7); (M-H)-	1458		2712	1070	29274					22124	2624	1524		1077	39003
L-ARGININE (CAS# 74-79-3); (M-H)-		79440	87226	94052	85905	68370	77828	70935	79636	78240	84197	93792	91045	37866	86237
L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M-H)-	2252	2263		2632	3266	4354	2608		3693		3036	3501	4172	3382	3390
L-GULONATE (CAS# 6322-07-2); (M-H)-	137330	198072	237353	312865	279228	348477	357980	323995	315999	374812	250756	259371	235546	227670	256499
L-HISTIDINE (CAS# 71-00-1); (M-H)-	370783	304914	342886	283331	245592	292048	264932	288897	231256	266596	290540	339984	359666	273711	314146
L-METHIONINE SULFOXIMINE (CAS# 15985-39-4); (M-H)-					10404	10776							13266		
L-ORNITHINE (CAS# 70-26-8); (M-H)-												16089	13529		
L-RHAMNOSE (CAS# 10030-85-0); (M+HCOO)-	4459	2841													
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)-	208534	133491	147453	147838	159429	157436	146869	152288	130087	157681	124145	151558	148555	132147	179940
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)-	237756	156502	175839	178198	197810		180650	193856	176092	209993	162287	192431	180534	158585	
LACTOSE (CAS# 63-42-3); (M-H)-	1211		1049												
LAURIC ACID (CAS# 143-07-7); (M-H)-	9462	7477	8898	9449	12448	9790	10168	9150	10427	23255	13447	12215	13139	12572	14848
LEUCINE (CAS# 328-39-2); (M-H)-	3464109	2479594	2875890	2729790	2421187	1852583	2114738	2213163	1684091	2082558	2088098	2365396	2383618	2160955	2497470
LIGNOCERIC ACID (CAS# 557-59-5); (M-H)-	2969	2131	2143	6028	3818	5738	5231	6069	2149	13042	16196	3918	22958	14205	14134
LINOLEATE (CAS# 60-33-3); (M-H)-	59046	37236	49997	42459	50232	77714	75482	176184	126452	244379	116668	201220	102091	141056	129452
MALATE (CAS# 97-67-6); (M-H)+[-H2O]		377078	390727	426925		382284		473963	435309		515947		303992	530930	487967
MALATE (CAS# 97-67-6); (M-H)-				1687305	2307188	2743666	2133117	1234503	3301480	61422	1063417	3588489	2050600	1422877	1458928
MALEAMATE (CAS# 557-24-4); (M-H)-			1217												
MALEIC ACID (CAS# 110-16-7); (M-H)-	54588	41831	36528	52170	65484	44699	48080	50509	46271	435627	520072	51666	73482	44164	83845
MALTOSE (CAS# 69-79-4); (M+HCOO)-		2521			1095		1103						1771	1455	
MANDELIC ACID (CAS# 611-71-2); (M-H)-					1496				5609		2865				
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)-	4870	44904	4684	4613	7042	45617	25911	34952	16956		63924	29769	29471	27619	14721
MELIBIOSE (CAS# 585-99-9); (M+HCOO)-		2521			1095		1103						1771	1455	
METHIONINE (CAS# 63-68-3); (M-H)-	58781	44967	76481	81295	66161	72495	50371	79627	60968	67548	80943	64065	167905	93195	81725
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)-					4387			19044			9289	11915	4181	23388	9085
METHYLMALONATE (CAS# 516-05-2); (M-H)-	397890	351073	341932	338984	490144	430371	477856	488027	481694	571717	46536	572895	591847	482401	765080
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)-	43967	82155	14681	12354	73071		22305	19447	42374	36424	15900	23502	14002	11752	26105
MYRISTIC ACID (CAS# 544-63-8); (M-H)-	94234	97680	101038	91826	108151	95484	104871	119594	113386	422665	122463	146473	134806	139546	145077
MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)-	1873	2566	3994	2330	2557	6374	5617	14834	9614	136347	7905	6273	5335	5524	5144
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)-	41323	59768	101662	104771			84623	73345	44827		148741	54996	25901	115355	
N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)-	41323	59768	101662	104771			84623	73345	44827		148741	54996	25901	115355	
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)-							2533			2665	4564				
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M-H)-	580244	602172	668157	760407	1478722		623858	537500	504091	1639131	492683	478066	482329	486921	1865196
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)-	106765	71725	73564	68751	90539	62199	95520	85139	60090	83052	90431	74019	72156	96818	115216
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)-		1801234	2081061	2274170	2135973	2879624	2541271	2344977	2222486	2055456	2826337	3062188	2872748	2738071	3437145
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)-	27463	39231	107766	152897	200246	203724	217014	188244	160750	195821	193193	125418	155053	168983	214800
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)-							45959	45690	50958						
N-ACETYL-L-CYSTEINE (CAS# 616-91-1); (M-H)-	16417	14283		10349	13106					13644	8778			7969	13319
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)-	43475	29084	31660	31278	41948	26581	29241	28086	23285	23414	20993	28000	24781	23472	43312
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)-	2538			2006	2909					2437			1193	1360	2582
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)-	41323	59768	101662	104771			84623	73345	44827		148741	54996	25901	115355	
N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)-						4710							4928		
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)-	79687				21624						149158				
N-AMIDINO-L-ASPARTATE (CAS# 6133-30-8); (M-H)+[-H2O]							1064								
N-CYCLOHEXYLSULFAMIC ACID (CAS# 100-88-9); (2M-H)-															2629
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)-		1801234	2081061	2274170	2135973	2879624	2535703	2338979	2217068	2055456	2817828	3058617	2872748	2734032	3430889
NAD (CAS# 53-84-9); (M-H)-	166242	138844	151707	166789	137457	141632	136411	138891	121942	120945	114196	117081	153578	123414	151573
NERVONIC ACID (CAS# 506-37-6); (M-H)-	1069			4410	2034	7041	3580	5701		7134	15093	2919	29522	8862	9979
NICOTINAMIDE HYPOXANTHINE DINUCLEOTIDE (CAS# 22052-73-9); (M-H)-			2406						10725						17498
NICOTINIC ACID ADENINE DINUCLEOTIDE PHOSPHATE (CAS# 5502-96-5); (M-H)-				5253											
NONANOATE (CAS# 112-05-0); (M-H)-					1550							1609	3033		1226
NORLEUCINE (CAS# 327-57-1); (M-H)-	3464109	2479594	2875890	2729790	2421187	1852583	2114738	2213163	1683494	2083592	2088098	2366603	2383618	2160955	2497470
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M-H)+									1415				3558		
O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M-H)-	256999				10548										228991
OLEIC ACID (CAS# 112-80-1); (M-H)-	186970	191457	243494	258606	248444	362939	359938	728652	519718	1690876	699756	980209	729733	712945	853124
OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M-H)-	5156	3471	2807		4527	4109	2101	5458	2839	3920	3565	9876	6483	11202	3229
OPHTHALMIC ACID (CAS# 495-27-2); (M-H)-	30231			15670		23271				17252	14399	21620	24785	13071	16608
OROTATE (CAS# 65-86-1); (M-H)-	24973	22840	11255			20692					25267	21024			
OXALATE (CAS# 144-62-7); (M-H)-		41280			38832				30540						
OXALOACETATE (CAS# 328-42-7); (M-H)-[-H2O]		11198		11315			10826			11165			8470		11801
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-2H)-2								1123							
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)-	2246666	2176220	1456634	1397016	2054039	1161735	1326581	1391315	1290647	1245038	1122283	1131811	1354521	805148	1409775
PALATINOSE (CAS# 343336-76-5); (M+HCOO)-		2521			1095		1103						1771	1455	
PALMITATE (CAS# 57-10-3); (M-H)-	574269	599322	597935	565315	750980	503876	543397	580649	596816	1641630	579303	731509	768568	677791	736770
PALMITOLEIC ACID (CAS# 373-49-9); (M-H)-	49088	47063	59092	47768	86340	121825	113906	267401	193731	1672741	160139	211378	144185	161203	156950
PANTOTHENATE (CAS# 79-83-4); (M+CL)-					9890										
PANTOTHENATE (CAS# 79-83-4); (M-H)-	172350	114293	106185	91262	139684	73040	98113	88067	77136	114336	81121	81096	70673	74994	130173
PENICILLAMINE (CAS# 52-67-5); (2M-H)+[-H2]	16320			1767											
PENTANOATE (CAS# 109-52-4); (M+HCOO)-												1138			
PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)-	54560	33439	38045	31561	43356	35925	36913	39169	36328	54589	34380	36726	34090	33459	68305
PHENYL ACETATE (CAS# 122-79-2); (M-H)-								2675	1419						6118
PHENYLALANINE (CAS# 63-91-2); (M-H)-	3191119	2176384	2499079	2310525	2069744	1723884	1801024	2009860	1594898	1942031	1913934	2233180	2150031	1913180	2311399
PHOSPHOCREATINE (CAS# 67-07-2); (M-H)-	4013														
PHTHALATE (CAS# 88-99-3); (M-H)-	17657	36750	7983	6946	31132	18567	5677	5231	13355	6774	6164	26052	10920	8477	10073
PHYTANATE (CAS# 14721-66-5); (M-H)-	2239	2416	3129	3070	3936	3516	2605	2103	2363	4676	2873	3338	8627	3038	4230
PINITOL (CAS# 10284-63-6); (M+CL)-					4387			17138			7650	10301	4181	23388	7542
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M-H)-							3583	4951							
PROPENOATE (CAS# 79-10-7); (M-H)-		11959			13672	8769		10099	6977	12156		24072	15306	16134	10724
PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)-									1142						
PTERIN (CAS# 2236-60-4); (M-H)-			3527		8998					2302					
PURINE (CAS# 120-73-0); (M-H)-	1380400	1562434	1275761	1388140	1108888	948168	889570	1345877	1176609	2412434	1303180		932274		1640629
PYRUVATE (CAS# 127-17-3); (M-H)-	61508	55190	49127	50869	56743	47893	49064	57863	42805	50677	52598	46113	39019	47894	51603
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+CL)-															8396
RAFFINOSE (CAS# 512-69-6); (M+CL)-								1704							
RAFFINOSE (CAS# 512-69-6); (M+HCOO)-		1452		1867									2546		
RETINOATE (CAS# 302-79-4); (M-H)-		1630			3795					2113			4336		3078
RIBITOL (CAS# 488-81-3); (M+CL)-													14486		
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+CL)-	8590	4669								4606					7492
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)-	80326	47952	54578	47643	70300	47064	53846	53357	41091	51763	44691	57898	43057	52824	82821
SALICYLATE (CAS# 69-72-7); (M-H)-	11212	10267	17478	7920	28198	20034	16086	38527	97033	10811	44855	28680	18313	14026	19978
SEBACIC ACID (CAS# 111-20-6); (M-H)-	162678	177535	153226	131821	162287	136877	131140	120897	124546	115148	114339	116993	113361	111573	115916
SERINE (CAS# 56-45-1); (M-H)-	3627		3014	2693	1603	2837		2278	2041	1853		2987	3411	2728	3033
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+CL)-	162046	185596	236118	251360	167376	538493	330402	349236	289116	224237	380700	358952	402024	346640	280326
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+HCOO)-		18281	37104				53919				46079	88867		123925	61691
STACHYOSE (CAS# 54261-98-2); (M-H)-			12541			10063		11910		16273		11109	9211		13377
STEARATE (CAS# 57-11-4); (M-H)-	497541	520357	511494	512485	741372	463749	451017	426284	516123	651899	624587	693759	973982	603855	765977
SUBERIC ACID (CAS# 505-48-6); (M-H)-	63673	117073	46013	32364	88192		29222	27886	56659	27872	20474	40478	22976	20316	29650
SUCCINATE (CAS# 110-15-6); (M-H)-	397728	351073	341932	337804	495155	430371	477856	488027	481694	571717	492211	577501	591847	486253	765080
SUCROSE (CAS# 57-50-1); (M+HCOO)-		2521			1095		1103						1771	1455	
TARTARIC ACID (CAS# 87-69-4); (M-H)-			3345	5344	1862	7790	7207	3353	5785	2677	4505	4454	4578	4517	
TAURINE (CAS# 107-35-7); (M-H)-		4816		6448	36775		13231								7225
TEREPHTHALATE (CAS# 100-21-0); (M-H)-	7581	24551	6032		12234				5053	3029	5095	3184	7967		6334
THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O]		1801234	2081061	2274170	2135973	2879624	2541271	2344977	2222486	2055456	2826337	3062188	2872748	2738071	3437145
THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O]									1142						
THYMINE (CAS# 65-71-4); (M-H)-	31101	16400	20002	16519	14939	13760	18190	18846	18619	12075	15618	13604	16447	20784	15427
THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M+CL)-				3259										5108	
TRANS-ACONITATE (CAS# 4023-65-8); (M-H)-	701363	799426	805391	777549	1152353	973145	583226	869550	649239	888510	744562	859349	820437	856069	1098959
TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)-	186970	191457	243494	258606	248444	362939	359938	728652	519718	1690876	699756	980209	729733	712945	853124
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-		28956	22867	33316	71508	22977	32751	23394	20666	40700	21922	16556		13046	70397
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O]	16449	9194	12874		27157	21322	11818	20477	9262	19792	17056	11017	18100	14572	15503
TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)-	1164					2254		2343		4305	4036	1314	2930	3527	3902
TRIDECANOIC ACID (CAS# 638-53-9); (M-H)-	1724	1627	1022	1491	3741		1135		2071	21283	1768	2691	1595	1907	1440
TRYPTOPHAN (CAS# 73-22-3); (2M-H)-			91257								66285			59693	
TRYPTOPHAN (CAS# 73-22-3); (M-H)-	2826116	1780467	2097908	1881353	1752023	1492942	1654867	1740534	1345996	1691424	1558269	1901649	1890647	1635958	2010710
TYROSINE (CAS# 60-18-4); (M-H)-	666519	507551	619137		444917	446161	440496	456989	351292	417731	534970	529042	539312	516405	470531
UDP-GALACTOSE (CAS# 2956-16-3); (M-H)-							191463					322968			
UDP-GLUCOSE (CAS# 133-89-1); (M-H)-							189335					321707			
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)+[-H2O]									2136						
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)-	5750904	5717608	9149490	7090542	1209357	18600000	4420812	7855245	2936012	1664577	6200910	11200000	19800000	8034057	2912695
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M-H)-			1272905				564747	1223577							
URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M-H)-	24973	22840				20692						21024			
URATE (CAS# 69-93-2); (M-H)-	126261	89468	95203	92411	84025	22478	59992	54049	64225	66147	79834	52310	69075	102881	79274
URIDINE (CAS# 58-96-8); (M+CL)-	22129	17137	36699		26779	31186	21991	51356	43334	41193	54171	39059	31871	46070	70724
URIDINE (CAS# 58-96-8); (M+HCOO)-						54489	52445	64164	50935		5268	34440	1565		
URIDINE (CAS# 58-96-8); (M-H)-						64960		75358	76738	23441	30226	22288	55107		44560
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)-	1083	2376	10236	20648	51410	49438	58116	122172	102881	91492	125437	111833	147002	102758	240275
UROCANATE (CAS# 104-98-3); (M-H)-	3573	4997	2968	2435		4506	4001	2531	4381	2393	2880	3880	3086	2637	4023
URSODIOL (CAS# 128-13-2); (M+HCOO)-					6318										
URSODIOL (CAS# 128-13-2); (M-H)-					2674209										
VALINE (CAS# 72-18-4); (M-H)-							8666					20913	27525	8312	
XANTHINE (CAS# 69-89-6); (M-H)-	130831	81821	104188	95293	60612	70542	103171	103024	86901	68975	148073	76240	88152	187416	81219
XANTHOSINE (CAS# 146-80-5); (M-H)-	2958										4117				4079
XANTHOSINE 5'-PHOSPHATE (CAS# 523-98-8); (M-H)-	4101	2980		1684		2716					1301				
XYLOSE (CAS# 58-86-6); (M+HCOO)-	137330	202283	237353	312865	293846	348477	360730	327409	315999	374812	250756	259371	238348	227670	256499
ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)-	1966261	1489197	1503682	1419414	1711727	1579577	1571950	1478275	1443240	1714441	1318420	1526741	1457160	1468281	1949997
ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)-	2998979	2190551	2228585	2170280	2493975	2560915	2305575	2527644	2385789	2700951	2188415	2517214	2327450	2259069	2884312
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
(-)-SALSOLINOL (CAS# 27740-96-1); (M+CL)-	179.0952	1.39		7157331
(S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M-H)-	198.0626	0.878		440473
(S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)-	130.0631	4.314		47
(S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)-	158.0328	0.7		1149667
1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M-H)-	101.0479	1.217		5460234
10-HYDROXYDECANOATE (CAS# 1679-53-4); (M-H)-	188.1407	13.598		6991989
16:0 LYSO PC (CAS# 17364-16-8); (M+CL)-	495.3284	22.348		460602
16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)-	495.3326	22.249		460602
16:0-18:0 PC (CAS# 59403-51-9); (M+CL)-	761.5868	25.842		18631368
16:0-18:0 PC (CAS# 59403-51-9); (M+HCOO)-	761.5894	25.672		18631368
18:0 LYSO-PE (CAS# 69747-55-3); (M-H)-	481.3143	22.686		9547068
2'-DEOXYGUANOSINE (CAS# 961-07-9); (2M-H)+	267.0951	1.479		187790
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+CL)-	267.0946	1.632		187790
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M-H)-	267.0959	2.08		187790
2'-DEOXYINOSINE (CAS# 890-38-0); (M+CL)-	252.0876	1.813		65058
2'-DEOXYINOSINE (CAS# 890-38-0); (M-H)-	252.0859	2.005		65058
2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOSYLAMINE (CAS# 4229-38-3); (M+CL)-	220.1071	0.831		46779877
2-AMINOETHYL DIHYDROGEN PHOSPHATE (CAS# 1071-23-4 ); (M-H)-	141.0189	0.709		1015
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+HCOO)-	164.0674	0.692		439268
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)-	118.0625	3.507		853180
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)-	146.0577	3.584		12046
2-METHYLMALEATE (CAS# 498-23-7); (M-H)-	130.0269	2.025		643798
2-OXOADIPATE (CAS# 3184-35-8); (M-H)-	160.037	1.37		71
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+HCOO)-	814.696	28.064		44260127
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)-	182.0573	3.829		9378
3-(4-HYDROXYPHENYL)PYRUVATE (CAS# 156-39-8 ); (M-H)-	180.0433	2.488		979
3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M-H)-	172.0377	0.877		439774
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)-	162.0526	1.633		1662
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M-H)-	122.0378	4.971		101
3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)-	152.0467	7.908		12122
3-HYDROXYPYRUVIC ACID (CAS# 1113-60-6); (M+HCOO)-	104.0101	0.682		964
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)-	146.0577	3.572		12284
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)-	160.0733	5.712		12292
3-PHOSPHOGLYCERATE (CAS# ); (M-H)-	185.9944	0.741		439183
3-SULFINO-L-ALANINE (CAS# 1115-65-7); (M-H)-	153.0088	0.689		109
4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)-	231.0202	2.417		83939
4-COUMARATE (CAS# 501-98-4); (M-H)-	164.0464	6.68		637542
4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M-H)-	122.0378	4.985		126
4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)-	138.031	4.091		135
4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M-H)-	152.0463	4.809		127
4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)-	130.063	4.718		70
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)-	130.063	4.718		70
4-NITROCATECHOL (CAS# 3316-09-4); (M-H)-	155.0216	5.42		3505109
4-NITROPHENOL (CAS# 100-02-7); (M-H)-	139.0262	7.072		980
5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+CL)-	251.1021	2.782		439182
5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)-	251.1	2.661		439182
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)-	297.0897	4.526		439176
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)-	297.0895	4.522		439176
5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)-	117.0781	0.764		138
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)-	220.0832	1.81		439280
5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M-H)-	459.1878	3.731		9825434
5-OXOPROLINE (CAS# 4042-36-8); (M-H)-	129.0424	1.206		7405
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)-	160.0733	5.712		385
6-HYDROXYNICOTINATE (CAS# 5006-66-6); (M-H)-	139.0281	1.641		72924
7-AMINOCEPHALOSPORANIC ACID (CAS# 957-68-6); (M-H)-	272.0483	1.445		441328
ADENINE (CAS# 73-24-5); (M-H)-	135.0536	0.841		190
ADENOSINE (CAS# 58-61-7); (M+CL)-	267.0946	1.632		60961
ADENOSINE (CAS# 58-61-7); (M+HCOO)-	267.0958	1.806		60961
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (2M-H)+	347.0637	0.946		6083
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)-	347.0636	0.994		6083
ADIPIC ACID (CAS# 124-04-9 ); (M-H)-	146.0577	3.572		196
ADP-RIBOSE (CAS# ); (M-H)-	559.0718	0.836		33576
ADPGLUCOSE (CAS# ); (M-H)-	589.0819	1.052		16500
ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O]	180.0642	1.633		439507
ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M-H)-	260.0305	0.726		123912
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)-	278.2225	22.862		5280934
ARABITOL (CAS# 7643-75-6); (M+CL)-	152.0697	0.755		94154
ARACHIDIC ACID (CAS# 506-30-9); (M-H)-	312.3028	23.59		10467
ARACHIDONATE (CAS# 506-32-1); (M-H)-	304.2401	22.72		444899
ASPARTATE (CAS# 56-84-8); (M+HCOO)-	133.0379	0.686		5960
ASPARTATE (CAS# 56-84-8); (M-H)-	133.0375	0.663		5960
AZELAIC ACID (CAS# 123-99-9); (M-H)-	188.1043	10.771		2266
BEHENIC ACID (CAS# 112-85-6); (M-H)-	340.3327	24.071		8215
BENZALDEHYDE (CAS# 100-52-7); (M+HCOO)-	106.0408	4.809		240
BENZOATE (CAS# 65-85-0); (M-H)-	122.0378	5.502		243
BETA-ALANINE (CAS# 107-95-9); (M-H)-	89.0479	0.682		239
BETA-MALTOSE (CAS# 69-79-4); (2M-H)-[-H2O]	342.1186	0.626		439186
BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)-	342.1168	0.643		439186
BILIVERDIN (CAS# 114-25-0); (M-H)-	582.2521	18.55		5280353
BIOTIN (CAS# 58-85-5); (M-H)-	244.0863	6.283		11966127
BOC-ALA-OH (CAS# 15761-38-3); (M-H)-	189.0992	9.462		85082
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+CL)-	643.508	23.017		46891735
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+HCOO)-	643.4966	23.187		46891735
CAPRYLIC ACID (CAS# 124-07-2); (M-H)-	144.1144	10.105		379
CHOLATE (CAS# 81-25-4); (M+CL)-	408.286	20.346		221493
CHOLATE (CAS# 81-25-4); (M-H)-	408.2865	20.353		221493
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+HCOO)-	183.0664	0.822		1014
CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)-	310.287	23.262		5282768
CIS-ACONITATE (CAS# 585-84-2); (M-H)-	174.0165	1.169		643757
CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)-	282.2563	22.939		5282761
CIS-ZEATIN (CAS# 1637-39-4); (M+CL)-	219.1121	3.927		688597
CIS-ZEATIN (CAS# 1637-39-4); (M-H)-	219.1122	3.928		688597
CITRAMALATE (CAS# 2306-22-1); (M-H)-	148.0376	1.42		441696
CITRATE (CAS# 77-92-9); (M-H)-	192.027	1.036		311
CORTISOL (CAS# 50-23-7); (M+CL)-	362.2097	13.84		5754
CORTISOL (CAS# 50-23-7); (M+HCOO)-	362.2095	13.841		5754
CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)-	142.0988	10.771		15091
CYSTATHIONINE (CAS# 56-88-2); (M-H)-	222.0654	0.667		439258
CYTIDINE (CAS# 65-46-3); (M+CL)-	243.0851	0.684		6175
CYTIDINE (CAS# 65-46-3); (M-H)-	243.0866	0.671		6175
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+CL)-	488.1105	0.705		13804
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+HCOO)-	488.1091	0.731		13804
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)-	150.0528	0.67		66308
D-GALACTOSAMINE (CAS# 7535-00-4); (M+CL)-	179.081	0.797		3034366
D-GALACTOSAMINE (CAS# 7535-00-4); (M+HCOO)-	179.0794	0.919		3034366
D-GLUCOSAMINE (CAS# 3416-24-8); (M+CL)-	179.081	0.805		439213
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)-	260.0305	0.767		5958
D-LYXOSE (CAS# 1114-34-7); (M+HCOO)-	150.0528	0.67		65550
D-LYXOSE (CAS# 1114-34-7); (M-H)-	150.0529	0.683		65550
D-MANNOSAMINE (CAS# 14307-02-9); (M+HCOO)-	179.0792	0.907		3034366
D-ORNITHINE (CAS# 348-66-3); (M-H)-	132.089	0.642		6262
D-PSICOSE (CAS# 551-68-8); (M+CL)-	180.0642	0.658		90008
D-TAGATOSE (CAS# 87-81-0); (M+CL)-	180.0642	0.658		90008
DAMP (CAS# 653-63-4); (M-H)-	331.0666	1.125		12599
DECANOATE (CAS# 334-48-5); (M-H)-	172.1457	19.851		2969
DEHYDROASCORBATE (CAS# 490-83-5); (M+HCOO)-	174.0177	0.87		210328
DEHYDROASCORBATE (CAS# 490-83-5); (M-H)-	174.0167	0.815		210328
DEOXYCHOLIC ACID (CAS# 83-44-3); (2M-H)-	392.2927	21.71		222528
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+CL)-	392.293	21.71		222528
DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)-	392.2934	21.709		222528
DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)-	227.0902	0.991		13711
DEOXYCYTIDINE (CAS# 951-77-9); (M-H)-	227.0889	0.689		13711
DEOXYGUANOSINE 5'-TRIPHOSPHATE (CAS# 2564-35-4); (M-H)-	506.9955	4.025		65103
DEOXYURIDINE (CAS# 951-78-0); (M+CL)-	228.0739	1.686		13712
DEPHOSPHO-COA (CAS# 3633-59-8); (M-H)-	687.1504	3.774		444485
DGDP (CAS# 653-63-4); (M-H)-	427.0278	1.2		439220
DGMP (CAS# 902-04-5); (M-H)-	347.0632	1.309		6994968
DIACETYL (CAS# 431-03-8); (M+HCOO)-	86.0364	2.062		650
DIHYDROXYMANDELIC ACID (CAS# 775-01-9); (M-H)-	184.0377	1.033		85782
EDTA (CAS# 60-00-4); (M-H)-	292.0887	1.15		6049
ELAIDIC ACID (CAS# 112-79-8); (M-H)-	282.2563	22.939		637517
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)-	480.3455	19.823		115196
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)-	480.3456	19.823		115196
ERUCIC ACID (CAS# 112-86-7); (M-H)-	338.3164	23.611		5281116
ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M-H)-	141.0189	0.723		1015
ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)-	132.0417	2.559		11756
FERULATE (CAS# 1135-24-6); (M-H)-	194.0577	8.113		445858
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M-H)-	785.1576	6.326		643975
FOLIC ACID (CAS# 59-30-3); (M-H)-	441.1394	5.928		6037
FRUCTOSE (CAS# 57-48-7); (M+CL)-	180.0642	0.658		5984
FRUCTOSE (CAS# 57-48-7); (M+HCOO)-	180.0635	0.623		5984
FUMARATE (CAS# 110-17-8); (M-H)-	116.0114	1.266		444972
GALACTARATE (CAS# 526-99-8); (M-H)-	210.0394	0.675		3037582
GALACTURONIC ACID (CAS# 91510-62-2); (M-H)-	194.0427	0.678		84740
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)-	86.0364	2.062		7302
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M-H)-	250.0608	0.804		123938
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)-	278.2225	22.862		5280933
GDPGLUCOSE (CAS# ); (M-H)-	605.0726	1.705		644106
GDPMANNOSE (CAS# ); (M-H)-	605.0771	0.895		18396
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)-	346.1415	8.534		6466
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)-	346.1417	8.532		6466
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)-	346.1417	8.532		6466
GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O]	210.0387	0.742		33037
GLUCARIC ACID (CAS# 87-73-0); (M-H)-	210.0392	0.675		33037
GLUCONIC ACID (CAS# 526-95-4); (M-H)-	196.0582	0.67		10690
GLUCOSE (CAS# 50-99-7); (2M+HCOO)-[-H2O]	180.064	0.659		5793
GLUCOSE (CAS# 50-99-7); (M+CL)-	180.0642	0.658		5793
GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)-	260.0305	0.733		65533
GLUCURONIC ACID (CAS# 6556-12-3); (M-H)-	194.0427	0.678		94715
GLUTAMATE (CAS# 56-86-0); (M-H)-	147.0535	0.666		33032
GLUTAMINE (CAS# 56-85-9); (M-H)-	146.0677	0.645		5961
GLUTARATE (CAS# 110-94-1); (M-H)-	132.0418	2.063		743
GLUTATHIONE (CAS# 27025-41-8); (M-H)-	612.1523	1.367		124886
GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O]	90.0314	1.632		79014
GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)-	172.0146	0.72		2526
GLYCINE (CAS# 56-40-6); (M-H)-	75.0326	0.826		750
GUANINE (CAS# 73-40-5); (M-H)-	151.0482	0.827		764
GUANOSINE (CAS# 118-00-3); (M+CL)-	283.0943	1.839		6802
GUANOSINE (CAS# 118-00-3); (M-H)-	283.0902	1.851		6802
GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M-H)-	589.0821	1.052		451
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (2M-H)+	363.0576	0.96		6804
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)-	363.0581	0.992		6804
HEPTADECANOATE (CAS# 506-12-7); (M-H)-	270.2561	23.005		10465
HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)-	396.3948	25.588		10469
HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)-	392.2954	22.877		5283820
HYPOXANTHINE (CAS# 68-94-0); (M-H)-	136.0381	1.087		790
IMIDAZOLE-4-ACETATE (CAS# 645-65-8); (M-H)-	126.0425	0.684		96215
INOSINE (CAS# 58-63-9); (M+CL)-	268.0834	1.739		6021
INOSINE (CAS# 58-63-9); (M-H)-	268.0811	1.846		6021
ISOCITRATE (CAS# 320-77-4); (M-H)-	192.027	0.742		5318532
ISOLEUCINE (CAS# 73-32-5); (M-H)-	131.0944	1.525		6306
ITACONATE (CAS# 97-65-4); (M-H)-	130.0269	1.794		811
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)-	210.1251	13.181		5281166
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)-	210.1257	13.18		5281166
KYNURENINE (CAS# 343-65-7); (M-H)-	208.0839	2.224		161166
L-ARGININE (CAS# 74-79-3); (M-H)-	174.1111	0.624		6322
L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M-H)-	176.1072	0.624		16217579
L-GULONATE (CAS# 6322-07-2); (M-H)-	196.0583	0.67		152304
L-HISTIDINE (CAS# 71-00-1); (M-H)-	155.0694	0.623		6274
L-METHIONINE SULFOXIMINE (CAS# 15985-39-4); (M-H)-	180.0573	0.683		89034
L-ORNITHINE (CAS# 70-26-8); (M-H)-	132.089	0.642		6262
L-RHAMNOSE (CAS# 10030-85-0); (M+HCOO)-	164.0673	0.692		25310
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)-	206.0852	3.652		16217285
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)-	138.0444	5.376		227
LACTOSE (CAS# 63-42-3); (M-H)-	342.1159	0.566		440995
LAURIC ACID (CAS# 143-07-7); (M-H)-	200.1774	21.776		3893
LEUCINE (CAS# 328-39-2); (M-H)-	131.0944	1.538		6106
LIGNOCERIC ACID (CAS# 557-59-5); (M-H)-	368.3654	24.718		11197
LINOLEATE (CAS# 60-33-3); (M-H)-	280.2406	22.735		5280450
MALATE (CAS# 97-67-6); (M-H)+[-H2O]	134.0228	0.717		222656
MALATE (CAS# 97-67-6); (M-H)-	134.0216	0.817		222656
MALEAMATE (CAS# 557-24-4); (M-H)-	115.0277	0.632		5280451
MALEIC ACID (CAS# 110-16-7); (M-H)-	116.0114	1.022		444266
MALTOSE (CAS# 69-79-4); (M+HCOO)-	342.1168	0.643		439186
MANDELIC ACID (CAS# 611-71-2); (M-H)-	152.0467	6.338		11914
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)-	260.0305	0.732		439198
MELIBIOSE (CAS# 585-99-9); (M+HCOO)-	342.1168	0.643		440658
METHIONINE (CAS# 63-68-3); (M-H)-	149.0508	0.878		6137
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)-	194.0798	0.705		94214
METHYLMALONATE (CAS# 516-05-2); (M-H)-	118.0267	1.331		487
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)-	146.0577	3.572		73917
MYRISTIC ACID (CAS# 544-63-8); (M-H)-	228.2087	22.464		11005
MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)-	226.1932	22.057		5281119
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)-	221.0913	0.683		446101
N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)-	221.0913	0.683		53477792
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)-	246.0982	8.005		439917
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M-H)-	189.0633	1.321		185
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)-	191.061	4.08		448580
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)-	147.0535	0.666		65249
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)-	131.0576	1.49		88064
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)-	175.0468	0.998		65065
N-ACETYL-L-CYSTEINE (CAS# 616-91-1); (M-H)-	324.0428	3.637		12035
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)-	173.1047	7.177		75619
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)-	207.0887	7.744		74839
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)-	221.0913	0.683		35717
N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)-	117.0421	0.979		1097
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)-	309.1041	0.717		439197
N-AMIDINO-L-ASPARTATE (CAS# 6133-30-8); (M-H)+[-H2O]	175.0608	0.75		439918
N-CYCLOHEXYLSULFAMIC ACID (CAS# 100-88-9); (2M-H)-	179.0604	4.196		7533
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)-	147.0535	0.666		4376
NAD (CAS# 53-84-9); (M-H)-	663.1088	1.041		5893
NERVONIC ACID (CAS# 506-37-6); (M-H)-	366.3502	24.142		5281120
NICOTINAMIDE HYPOXANTHINE DINUCLEOTIDE (CAS# 22052-73-9); (M-H)-	664.0952	0.888		440334
NICOTINIC ACID ADENINE DINUCLEOTIDE PHOSPHATE (CAS# 5502-96-5); (M-H)-	744.0604	1.275		52942300
NONANOATE (CAS# 112-05-0); (M-H)-	158.1293	18.392		8158
NORLEUCINE (CAS# 327-57-1); (M-H)-	131.0944	1.544		21236
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M-H)+	185.0072	0.889		106
O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M-H)-	219.0743	1.117		439406
OLEIC ACID (CAS# 112-80-1); (M-H)-	282.2563	22.939		445639
OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M-H)-	216.1715	17.048		79034
OPHTHALMIC ACID (CAS# 495-27-2); (M-H)-	289.1249	1.466		7018721
OROTATE (CAS# 65-86-1); (M-H)-	156.0157	0.836		967
OXALATE (CAS# 144-62-7); (M-H)-	89.996	0.782		971
OXALOACETATE (CAS# 328-42-7); (M-H)-[-H2O]	132.0046	0.863		970
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-2H)-2	612.149	1.016		65359
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)-	612.1523	1.367		65359
PALATINOSE (CAS# 343336-76-5); (M+HCOO)-	342.1168	0.643		439559
PALMITATE (CAS# 57-10-3); (M-H)-	256.2404	22.864		985
PALMITOLEIC ACID (CAS# 373-49-9); (M-H)-	254.2247	22.599		445638
PANTOTHENATE (CAS# 79-83-4); (M+CL)-	219.1096	3.251		6613
PANTOTHENATE (CAS# 79-83-4); (M-H)-	219.1101	3.28		6613
PENICILLAMINE (CAS# 52-67-5); (2M-H)+[-H2]	149.0524	1.626		5852
PENTANOATE (CAS# 109-52-4); (M+HCOO)-	102.0675	1.805		7991
PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)-	136.0518	3.829		999
PHENYL ACETATE (CAS# 122-79-2); (M-H)-	136.0517	3.869		999
PHENYLALANINE (CAS# 63-91-2); (M-H)-	165.0789	2.532		6140
PHOSPHOCREATINE (CAS# 67-07-2); (M-H)-	211.0352	0.807		9548602
PHTHALATE (CAS# 88-99-3); (M-H)-	166.0263	4.828		1017
PHYTANATE (CAS# 14721-66-5); (M-H)-	312.302	23.3		10380830
PINITOL (CAS# 10284-63-6); (M+CL)-	194.0798	0.705		164619
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M-H)-	162.099	0.568		83228
PROPENOATE (CAS# 79-10-7); (M-H)-	72.0218	1.222		6581
PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)-	352.2235	16.867		5280360
PTERIN (CAS# 2236-60-4); (M-H)-	163.0507	1.627		73000
PURINE (CAS# 120-73-0); (M-H)-	120.0436	1.473		1044
PYRUVATE (CAS# 127-17-3); (M-H)-	88.0166	0.778		1060
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+CL)-	302.2478	22.446		79050
RAFFINOSE (CAS# 512-69-6); (M+CL)-	504.1656	0.699		439242
RAFFINOSE (CAS# 512-69-6); (M+HCOO)-	504.172	0.72		439242
RETINOATE (CAS# 302-79-4); (M-H)-	300.2113	22.289		444795
RIBITOL (CAS# 488-81-3); (M+CL)-	152.0697	0.755		94154
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+CL)-	384.1179	1.537		439155
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)-	384.1207	1.549		439155
SALICYLATE (CAS# 69-72-7); (M-H)-	138.0306	8.261		338
SEBACIC ACID (CAS# 111-20-6); (M-H)-	202.1202	12.987		5192
SERINE (CAS# 56-45-1); (M-H)-	105.0425	0.626		617
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+CL)-	257.1029	0.674		439285
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+HCOO)-	257.1016	0.697		439285
STACHYOSE (CAS# 54261-98-2); (M-H)-	666.2218	0.626		439531
STEARATE (CAS# 57-11-4); (M-H)-	284.2718	23.191		5281
SUBERIC ACID (CAS# 505-48-6); (M-H)-	174.0886	8.281		10457
SUCCINATE (CAS# 110-15-6); (M-H)-	118.0266	1.326		1110
SUCROSE (CAS# 57-50-1); (M+HCOO)-	342.1168	0.643		5988
TARTARIC ACID (CAS# 87-69-4); (M-H)-	150.0158	0.681		875
TAURINE (CAS# 107-35-7); (M-H)-	125.0148	0.639		1123
TEREPHTHALATE (CAS# 100-21-0); (M-H)-	166.0256	5.853		7489
THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O]	119.0588	0.667		6288
THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O]	370.234	16.867		5283137
THYMINE (CAS# 65-71-4); (M-H)-	126.0426	1.734		1135
THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M+CL)-	362.1727	1.499		638678
TRANS-ACONITATE (CAS# 4023-65-8); (M-H)-	174.0165	1.169		444212
TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)-	282.2563	22.939		5281127
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-	176.0319	1.423		14925
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O]	176.0312	1.36		14925
TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)-	354.3488	24.376		17085
TRIDECANOIC ACID (CAS# 638-53-9); (M-H)-	214.1928	22.178		12530
TRYPTOPHAN (CAS# 73-22-3); (2M-H)-	204.0879	3.648		6305
TRYPTOPHAN (CAS# 73-22-3); (M-H)-	204.0893	3.652		6305
TYROSINE (CAS# 60-18-4); (M-H)-	181.0736	1.358		6057
UDP-GALACTOSE (CAS# 2956-16-3); (M-H)-	566.0557	1.083		44134987
UDP-GLUCOSE (CAS# 133-89-1); (M-H)-	566.0557	1.083		53477679
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)+[-H2O]	607.0868	0.814		23724461
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)-	607.0825	0.859		23724461
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M-H)-	607.0815	1.07		445675
URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M-H)-	156.0157	0.921		6971263
URATE (CAS# 69-93-2); (M-H)-	168.0285	1.06		1175
URIDINE (CAS# 58-96-8); (M+CL)-	244.0698	1.4		6029
URIDINE (CAS# 58-96-8); (M+HCOO)-	244.0683	1.264		6029
URIDINE (CAS# 58-96-8); (M-H)-	244.069	1.289		6029
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)-	324.037	0.873		6030
UROCANATE (CAS# 104-98-3); (M-H)-	138.0426	0.659		736715
URSODIOL (CAS# 128-13-2); (M+HCOO)-	392.2924	21.617		31401
URSODIOL (CAS# 128-13-2); (M-H)-	392.2934	21.709		31401
VALINE (CAS# 72-18-4); (M-H)-	117.0779	0.792		6287
XANTHINE (CAS# 69-89-6); (M-H)-	152.0334	1.312		1188
XANTHOSINE (CAS# 146-80-5); (M-H)-	284.0742	2.314		64959
XANTHOSINE 5'-PHOSPHATE (CAS# 523-98-8); (M-H)-	364.0424	1.176		73323
XYLOSE (CAS# 58-86-6); (M+HCOO)-	150.0528	0.67		135191
ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)-	219.1121	3.927		449093
ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)-	219.1122	3.928		449093
METABOLITES_END
#END