#METABOLOMICS WORKBENCH araskind_20170619_181205 DATATRACK_ID:1045 STUDY_ID:ST000741 ANALYSIS_ID:AN001155 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                      	NEGATIVE
#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
(-)-SALSOLINOL (CAS# 27740-96-1); (M+CL)-					1479		5079	2827					2833					
(S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M-H)-										4009								
(S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)-	149729	65484	140319	74171	80656	68005	128269	107358	48932	133109	148829	132476	60357	42067	34300	107840	68318	94226
(S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)-													16464					
1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)-	25029	9552	17562	14090	16529	15591	23606	23361	6110	21358	23704	21403	21829	11236	6232	31097	23343	22469
1-METHYLURIC ACID (CAS# 708-79-2); (M-H)-	30271	4538	13615	2004	3180													
16:0 LYSO PC (CAS# 17364-16-8); (M+CL)-													8206					
16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)-	37632	101854	47597	30778	26714	30786	52742	44608	10943	29330	30039	29765	30892	19095	12809	49048	43969	36910
16:0-18:0 PC (CAS# 59403-51-9); (M+CL)-		53315	39558	7514	8193		71181	58494	19402	8821	29583	30593	7012	78034	36004		48057	52161
16:0-18:0 PC (CAS# 59403-51-9); (M+HCOO)-	50170	282966	204558	74302	49763	67728	305484	286541	157238	93652	194089	187926	41064	242273	134619	277842	243554	234836
18:0 LYSO-PE (CAS# 69747-55-3); (M-H)-	36885	67741	61063	34742	28018	36115	78378	93961	33101	33361	57541	54830	23773	63210	32146	69074	48059	43339
2'-DEOXYINOSINE (CAS# 890-38-0); (M+CL)-								1181										
2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOSYLAMINE (CAS# 4229-38-3); (M+CL)-					6445													
2-AMINOETHYL DIHYDROGEN PHOSPHATE (CAS# 1071-23-4 ); (M-H)-	10445		3186	32928	44718	8413	7284	4527		35589	7485	50890	4736			2886	4693	31552
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)-																	67226	
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)-	1756						5665	4763		3318	5342	4423				2993		
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M-H)-													1345					
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)-	76634	37562	49725	30839	28839	27222	56660	61212	37603	58403	58767	63545	60112	34211	32887	66977	49797	45107
2-METHYLMALEATE (CAS# 498-23-7); (M-H)-		2848	8420				3688			4744				14422	14368	8714		
2-OXOADIPATE (CAS# 3184-35-8); (M-H)-							3460											1161
20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)-	3936				3206	1607	1324	2554		2459	3279	2643	2081		2001		2777	3383
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+HCOO)-		58400	51588			8216	141338	117146	59001	44182	87041	84253		81029	36982	77644	65259	53910
3'-CMP (CAS# 63-37-6); (M-H)-												4648						
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)-	18248	9907	13714	7337	8855	7402	17544	15302	5645	23091	24389	19669	17617	7314	6136	26930	17376	14550
3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M-H)-						2687												
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)-	284621	311332	323814	274360	283328	264416	318242	296221		279957	347168	316196	458313	435780	638015	218882	234747	204064
3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)-			1334															14312
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)-	76634	37562	49725	30839	28839	27222	56660	61212	37603	58403	58767	63545	60112	34211	32887	66977	49797	46672
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)-	8083		6182		3043	3850	2835			6973	6007	6553	5417			5314	5525	5377
3-PHOSPHOGLYCERATE (CAS# ); (M-H)-	1650		8680	26904	16054	47461	59163	76361	20193		47557	72691	2080		13603	44746	33154	97333
3-SULFINO-L-ALANINE (CAS# 1115-65-7); (M-H)-			12210							8212			6246			13548		
4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)-		13708					1643			3812								
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M-H)-	2189																	
4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)-									2128			2550						
4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)-	161298	64305	156146	78831	86071		128686	115111	45118	157997	175450	155577	69654	39781	36234	127103	80483	113288
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)-	161298	64641	156146	78831	86071		128686	115111	45118	157997	175450	155577	69654	39781	36234	127103	80483	113288
4-NITROBENZOIC ACID (CAS# 62-23-7); (M-H)-		3545	7484	6958		2471	6223						7885			3756		
4-NITROCATECHOL (CAS# 3316-09-4); (M-H)-		3105							5230	2230		2685	3128					2148
4-NITROPHENOL (CAS# 100-02-7); (M-H)-	30098	29296	21455	19298	14234	11548	12026	10963	36181	20516	15845	27469	29972	23059	21347	13795	11996	21274
4-PYRIDOXATE (CAS# 82-82-6); (M-H)-	4970	96688	45352	34935	33846	55875	34439	114048	59896	44017	35695	13665	84802	69197	70423	7004	67914	
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)-	791637	948746	547855	344938	407918	299051	449834	321151	480814	527922	514061	480820	422086	519145	383742	369474	259480	255372
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)-	372329	223749	272649	193168	222604	166992	249387	163974	177678	260011	262934	253293	205368	127225	117197	167587	135527	140684
5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)-			33797	17591	19725	16098	32156	27997		26430	28697		25497			26804	17644	19344
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)-			40203	12108	9597		36408					15314	11191					
5-OXOPROLINE (CAS# 4042-36-8); (M-H)-					2036400	1588422	2546515	2065776		1913710	2413703	2820033	2505507			1643203		1559044
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)-	8083		6182		3043	3850	2835			6973	6007	6553	5446			5314	5525	5377
ADENOSINE (CAS# 58-61-7); (M+HCOO)-	22181						24389	27427	7634			17270				8745	13059	6288
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)-	16490		54057	138859	43070	60529	50946	60181	43418	7340	78613	77641	20032	150748		27358	57129	46944
ADIPIC ACID (CAS# 124-04-9 ); (M-H)-	76634	37562	49725	30839	28839	27222	56660	61212	37603	58403	58767	63545	60112	34211	32887	66977	49797	46672
ADP-RIBOSE (CAS# ); (M-H)-	3730		17262	42490	36530	25511	20744	42217		23865	26039	9434	17513			24675	17225	30147
ADPGLUCOSE (CAS# ); (M-H)-	126398	25413	107843	105936	135259	134343	125385	133504	24581	127070	110822	99650	130541	19803	29873	118484	147725	137504
ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O]	284621	311332	323545	274360	282766	269280	318546	282749		279957	344098	316196	457968	435780	641725	218361	234747	199319
ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M-H)-	14367		66168	66833	13020	14259	13040	10402		7869		11335	9821			10463	35535	31846
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)-	50072	62809	45286	45940	45792	41131	45336	50982	55749	48555	45458	46537	45532	57037	58222	41848	47064	41656
ARACHIDIC ACID (CAS# 506-30-9); (M-H)-		1931					1245	2170	1734					1907				
ARACHIDONATE (CAS# 506-32-1); (M-H)-	142764	124905	72384	55980	47107	51215	129873	172963	64841	91311	132469	122243	149630	178710	126543	603071	414245	193528
ASPARTATE (CAS# 56-84-8); (M-H)-	284585	74099			151008					90877	190054	145121	193482	61736			149274	109172
AZELAIC ACID (CAS# 123-99-9); (M-H)-	58815	4780	40221	44373	25971	30603	25866	56466	6971	54827	34310	59444	43629	7097	9228	29450	40821	37278
BEHENIC ACID (CAS# 112-85-6); (M-H)-	2310	5324	3296	1312		1564	4379	4353	3645		1953	1862		5060	3999	2751	3478	3007
BETA-MALTOSE (CAS# 69-79-4); (2M+CL)-[-H2O]							74536	38060			25877	22391	53095		6320	24372	22041	20929
BETA-MALTOSE (CAS# 69-79-4); (M+CL)-							293342							32065				
BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)-			1757		17225		1521	3034					3425			3584	1471	
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+CL)-														10481				
CARNOSINE (CAS# 305-84-0); (M-H)-																5939		
CELLOBIOSE (CAS# 528-50-7); (M+CL)-							293342							32065				
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+HCOO)-			40339	105282		108069	46734			44068	48465	44740	7247			55454	45556	46362
CIS-ACONITATE (CAS# 585-84-2); (M-H)-	596549	546626	598048	494980	555519	487365	487651	416807	380667	539603	519380	750381		312379	276148	453067	402251	390152
CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)-	19983	28381	13538	9356	12548	10673	20343	27493	17258	17217	19493	17540	14933	28401	23278	25915	28132	17224
CIS-ZEATIN (CAS# 1637-39-4); (M+CL)-	1851237	2530283	1842983	1725382	1838145	1687697	1963265	1774487	2463523	1813103	1825017	1810016	1707902	2926622	2354106	2223907	1670659	1756648
CIS-ZEATIN (CAS# 1637-39-4); (M-H)-	2403004	2436768	2578750	2766503	2932701	2719616	3071962	2631950	3167814	2531098	2642663	2731635	2384674	2928553	2575749	3009762	2661089	2765981
CITRAMALATE (CAS# 2306-22-1); (M-H)-		85601							16010					3878	104564			
CITRATE (CAS# 77-92-9); (M-H)-	16500000	10700000	16200000	12600000	12100000	11000000	11900000	10400000	13200000	15300000	14600000	13300000	12900000	11700000	13200000	16200000	12600000	12200000
CITRULLINE (CAS# 372-75-8); (M-H)-								3438										
CMP (CAS# 63-37-6); (M-H)-												4648						
CORTISOL (CAS# 50-23-7); (M+HCOO)-									1141			2013						
CORTISONE (CAS# 53-06-5); (M+CL)-				9707								3723					1849	
CORTISONE (CAS# 53-06-5); (M+HCOO)-				25991	1847							9569					5331	
CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)-	58815	5788	40221	44373	25971	30603	25866	56466	6971	54827	34310	59444	43629	7097	9228	29450	40821	37278
CYTIDINE (CAS# 65-46-3); (M+CL)-			2230		2865			5117								1543		
CYTIDINE (CAS# 65-46-3); (M+HCOO)-	7769		7608	4267	8536			7141	1133	5412			4689			2052	4027	
CYTIDINE (CAS# 65-46-3); (M-H)-					5600			2881										4058
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+HCOO)-					1155													
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)-														5676	6071			
D-GALACTOSAMINE (CAS# 7535-00-4); (M+CL)-				50851	18067	34292										8759	13417	11962
D-GLUCOSAMINE (CAS# 3416-24-8); (M+CL)-				49351	18153	34080										8759	13417	11962
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)-	14367		66168	66833	62831	14259	40319	10402		7869		11335	44440			10463	35535	31846
D-LYXOSE (CAS# 1114-34-7); (M+CL)-					5362													
D-LYXOSE (CAS# 1114-34-7); (M+HCOO)-														5676	13339			
D-LYXOSE (CAS# 1114-34-7); (M-H)-											2347					3152		
D-ORNITHINE (CAS# 348-66-3); (M-H)-	4969		4878		5587	4534		3702		3832							4629	
D-PSICOSE (CAS# 551-68-8); (M+CL)-	1264704			1141852				2728798	141660		2885321			52078	93554	1630905		2208841
D-TAGATOSE (CAS# 87-81-0); (M+CL)-	1264704			1141852				2728798	141660		2885321			52078	93554	1630905		2208841
DEHYDROASCORBATE (CAS# 490-83-5); (M+HCOO)-	3238										1533							
DEHYDROASCORBATE (CAS# 490-83-5); (M-H)-	346268	313213	366004	258120	243242		238065	203077	244387							280504	208005	216808
DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)-														1655				
DEOXYCYTIDINE (CAS# 951-77-9); (M+CL)-							1110							2390				
DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)-	74189	22929	68813	70748	100364	60534	62965	76764	23230	152986	106900	115483	176540	55653	38642	104628	73957	65740
DEOXYGUANOSINE 5'-TRIPHOSPHATE (CAS# 2564-35-4); (M-H)-	78628																	
DEOXYURIDINE (CAS# 951-78-0); (M+CL)-				31884		27139										11596	16954	
DEOXYURIDINE (CAS# 951-78-0); (M-H)-		24805							7456					23576	6098			
DEPHOSPHO-COA (CAS# 3633-59-8); (M-H)-	4335									11356	3735	6703	2808	1538			3684	2909
DGDP (CAS# 653-63-4); (M-H)-											1600							
DGMP (CAS# 902-04-5); (M-H)-	16367		28275	117160	60018	60284	54092		43418	7310	78613	83967	19814	150748		10621	15709	46826
DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)-	76293	72962	67570	33014	30703	28201	91033	125057	46728	75563	134433	125345	67146	91222	63295	264652	165817	95645
EDTA (CAS# 60-00-4); (M-H)-		1307	5938		2279					6176	21463		7684	1099	1309		1678	
ELAIDIC ACID (CAS# 112-79-8); (M-H)-	19983	28381	13538	9356	12548	10673	20343	27493	17258	17217	19493	17540	14933	28401	23278	25915	28132	17224
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)-	1104345	713823	932119	1078727	1027357	973998	1108605	1210269	716936	1344317	1305090	1350918	1211971	914475	774278	1412070	857891	1066638
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)-	7817397	3983166	6652740	7441467	7324285	6949031	7591049	8314987	4045161	9425663	9159752	9403842	8618495	5054582	4243099	9674643	6322249	7501531
ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M-H)-	10445		3186	36053	44718	8413	7284	4527		35589	7485	50890	4736			35559	4693	31552
ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)-							24270	18343	26404									
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M-H)-	74961	36199	172835	123049	103887	96767	125843	144373	24223	156919	158319	172309	141202	43640	29482	199474	158179	141256
FOLIC ACID (CAS# 59-30-3); (M-H)-	44194	13021	39151	28277	26871	24186	60509	64551	18602	60613	80388	80197	60509	20588	21891	53258	31565	42845
FRUCTOSE (CAS# 57-48-7); (M+CL)-	1264704			1141852				2728798	141660		2885321			52078	93554	1630905		2208841
FRUCTOSE (CAS# 57-48-7); (M+HCOO)-	41292	1104	65125	22991	30472	26950	14136	27338		32890	92064	32702	62758	2312	2312	27530	5652	44218
FUMARATE (CAS# 110-17-8); (M-H)-	78441	32667	63741	56856	63293	55571	45479		26634	68366	61294	74980	29774	16479	18320	41886	36655	40117
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M-H)-											2784	1069						
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)-	50024	62809	45377	45940	45792	41347	45336	50982	55811	48583	45458	46506	47936	57037	58222	41848	44410	41699
GDPMANNOSE (CAS# ); (M-H)-	100712	8723	75676	86583	115880	111354	85797	85440	13826	138406	121219	103719	114398	12460	14794	73118	79433	85524
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)-	16100	6191	10342	14226	14061	12585	15427	13797	4119	20034	14165	17496	19468	12472	4916	22849	9979	13315
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)-	34322	8528	28998	34756	33948	33649	35523	31850	6388	39491	34712	36450	39297	12755	8251	42852	30092	30438
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)-	439642	105586	369591	432544	424011	392151	429952	410780	83717	486320	412063	466380	497417	140101	90553	519683	361356	385214
GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O]	8173665	3351236	7542246	6299587	7202623	6749572	5877320	5270583	13800000	7348958	6941586	7212521	6321136	11000000	13000000	7607941	7258920	7115695
GLUCONIC ACID (CAS# 526-95-4); (M-H)-					55000									5676	6071			
GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O]														32065				
GLUCOSE (CAS# 50-99-7); (2M+HCOO)-[-H2O]			1757		3625		1521	3034				2303	3463			3584	1311	
GLUCOSE (CAS# 50-99-7); (M+CL)-	1264704			1141852				2728798	141660		2885321			52078	93554	1630905		2208841
GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)-	14367		66168	66833	13020	14259	13040	10402		7869		11335	9821			10463	35535	31846
GLUCURONIC ACID (CAS# 6556-12-3); (M+CL)-	5738									5470						1314	1030	
GLUCURONIC ACID (CAS# 6556-12-3); (M-H)-									1300									
GLUTAMATE (CAS# 56-86-0); (M-H)-	1222110	174000					813472		281672				829713	191490	297903			620466
GLUTAMINE (CAS# 56-85-9); (M-H)-		43776	544171		612240				67227	468446							747236	
GLUTARATE (CAS# 110-94-1); (M-H)-							10448	12083	5586									
GLUTATHIONE (CAS# 27025-41-8); (M-H)-	4861653	3169246	5971715	4693645	3518050	4498234	3802945	3455829	1893376	3774553	5179135	4805602	4391869	2684365	3248798	4791056	4841756	4558006
GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O]	284621	311332	323814	274360	283328	264416	318242	296221		279957	347168	316196	458313	435780	638015	218882	234747	204064
GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)-	74373		44804	16628	1954			16180			16368	44894				41694		159910
GLYCINE (CAS# 56-40-6); (M-H)-				12935		6840	5331									2201		
GLYCOCHOLATE (CAS# 475-31-0); (M-H)-											2319	2291						
GUANOSINE (CAS# 118-00-3); (M-H)-	213765	16846	63377	50609	60376	47071	79283	58587	36098	138068	146062	100417	106555	5894	37800	83642	37482	33736
GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M-H)-	126398	25413	107843	105936	135259	134343	125385	133504	24581	127070	110822	99650	130541	19803	29873	118484	147725	137504
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)-	7141		10020	10542	7350	13924	10468	9403		4773	6379	10962	8222			5717	12704	8177
HEPTADECANOATE (CAS# 506-12-7); (M-H)-	4499	5489			3417	1681	2729	6773	3131	2897	2653	3071	1343	5091	2185	2977	2973	2241
HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)-		4091	1533				4204	3521	1410		1263	1275		5671	3160	3104	4724	2073
HIPPURATE (CAS# 495-69-2); (M-H)-	49040	11105	27432	13514	17337	9786	40800	38239	14566	31855	48132	41917	35840	12798	11385	28801	18072	25826
HOMOSERINE (CAS# 672-15-1); (M-H)-	71112			52667	37214					38488	57362		47908			34761	42865	28133
HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)-	737250	1079225	726975	570707	615775	608514	749186	1048130	853197	783264	917379	835456	571658	876270	828374	711528	684080	636701
HYPOXANTHINE (CAS# 68-94-0); (M-H)-	88227		28338				19141			82605	45135	44213	127813		7287	24699	11741	18144
INOSINE (CAS# 58-63-9); (M-H)-	1215384	198551	695526	541846	593308	500657	655328	478897	361610	667146	886401	702084	931121	118439	354231	1338616	503884	338421
ISOCITRATE (CAS# 320-77-4); (M-H)-	8173665	3350905	7543429	6299587	7203487	6749572	5877320	5268940	13100000	7348958	6927549	7212521	6321136	11000000	13200000	7607941	7258920	7114269
ISOLEUCINE (CAS# 73-32-5); (M-H)-	669442	76744	687666	458231	526793	453352	603053	554693	101807	553084	611385	521587	563494	40361	123210			
ITACONATE (CAS# 97-65-4); (M-H)-			8420				3688			4744			1700	14422	14368	8714		
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)-	13059	5133	8211	12011	10992	8503	13952	11250	4106	17189	11647	14419	13890	10734	4537	19402	7362	11310
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)-	1126655	335107	938229	1076464	1102273	1001885	1101999	1006289	338666	1254361	1122656	1171128	1166755	426983	324725	1251418	956358	1062853
KYNURENINE (CAS# 343-65-7); (M-H)-	14717	3115	12498	6470	7244	5381	15165	13641	3320	28497	26376	19044				8625	6934	7555
L-ALLOTHREONINE (CAS# 28954-12-3); (M-H)-	71112			52667	37214					38488	57362		47908		1371	34761	42865	28133
L-ARGININE (CAS# 74-79-3); (M-H)-	22754		18916								17181							
L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M-H)-	4326		3478	5947	4780	5366	3932	2801		4563	3962	4678	3929			4311	5391	5048
L-GULONATE (CAS# 6322-07-2); (M+CL)+[-H2O]													7029					
L-GULONATE (CAS# 6322-07-2); (M-H)-					55000									5676	13339			
L-HISTIDINE (CAS# 71-00-1); (M-H)-	149616	6380	142370	124434	125025	128187	108836	90058	8776	112847	117251	116006	113573	5113	7449	118716	115767	112357
L-ORNITHINE (CAS# 70-26-8); (M-H)-	5013		3417		4819	3732		3702		4607							4629	
L-RHAMNOSE (CAS# 10030-85-0); (M+CL)-																	67226	
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)-	113871	42687	103097	106968	111485	104525	119308	101563	39527	124720	116391	122216	131768	54076	43016	140383	97036	102731
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)-		259271			217259	195103		198041	252150	255166	217427	213108				271797		
LACTOSE (CAS# 63-42-3); (M+CL)-							293342							32065				
LACTOSE (CAS# 63-42-3); (M-H)-																4481		
LEUCINE (CAS# 328-39-2); (M-H)-	669442	76744	687666	458231	526793	453352	603053	656918	99870	553084	626363	521587	574529	40361	123210			
LEUKOTRIENE B4 (CAS# 71160-24-2); (M-H)-										1360			1772					
LIGNOCERIC ACID (CAS# 557-59-5); (M-H)-	3075	4384	1321	2179	2369	2255	3359	3092	7083	2297	2357	2364		5454	7321	2014	3453	3143
LINOLEATE (CAS# 60-33-3); (M-H)-	5929	8731	5676	4174	3470	3685	6886	9757	4970	5467	6881	6127	4812	7659	5554	9487	7199	5687
LUMICHROME (CAS# 1086-80-2); (M-H)-	14487	6009	8612	1981	3407	2904	2166	2152	1231	8106	6592	5071	6942	5848	3380	2909	2685	
LYSINE (CAS# 56-87-1); (M-H)-	22595	1569	18648	17006	20973	19277	11894	15303		18033		15399	17999			18392	12851	10844
MALATE (CAS# 97-67-6); (M-H)+[-H2O]	309918	83919	296902	245258	255585	225072	210370	173877	59665		133909	236653	99591	39832	52943	120491		229918
MALATE (CAS# 97-67-6); (M-H)-	1065251	584749	994685	814167	1704170	1569547	762829	547273	172767	988336	940322	747186	678149	296087	359566	808648	1480372	713122
MALEAMATE (CAS# 557-24-4); (M-H)-			2356															
MALEIC ACID (CAS# 110-16-7); (M-H)-	78441	27567	284880	60929	61361	55571	45479	173514	26634	68366	136965	74980	86913	41918	18320	41886	36655	33644
MALTOSE (CAS# 69-79-4); (M+CL)-							293342							32065				
MALTOSE (CAS# 69-79-4); (M+HCOO)-			1757		19795		1521	3034				2303	3463			3584	1537	
MANDELIC ACID (CAS# 611-71-2); (M-H)-			1334															14312
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)-	14367		66168	66833	13020	14259	13040	10402		7869		11335	9821			10463	35535	31846
MELIBIOSE (CAS# 585-99-9); (M+CL)-							293342							32065				
MELIBIOSE (CAS# 585-99-9); (M+HCOO)-			1757		19795		1521	3034					3463			3584	1537	
METHIONINE (CAS# 63-68-3); (M-H)-	113286		140235	92245	101612	102479	78471	74792		112593	103861	100349	97466			79854	67461	71250
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)-								4040			1729		2690					
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)-			10911		14421							2122						
METHYLMALONATE (CAS# 516-05-2); (M-H)-	195619	73461	161863	165059	210601	159191	204385	163730	88685	208900	236574	207229	186438	35440	57670	138798	133571	139256
MEVALONIC ACID (CAS# 674-26-0); (M-H)-					81118	55829												
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)-	76634	37562	49725	30839	28839	27222	56660	61212	37603	58403	58767	63545	60112	34211	32887	66977	49797	46672
MYRISTIC ACID (CAS# 544-63-8); (M-H)-	5035	6191	3162	4442	4537	3549	5594	5546	4438	3883	5698	3693	4969	5634	4586	4036	5950	4973
MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)-	1840		1487	1593			1369			1445	1361	1092	2092	1293		1409	1934	
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)-	95856	7709	70603	60104	78803	32357	67826	45476	12843	69647	42896	49549		4507		44489	29553	43232
N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)-	95856	7709	70603	60104	78803	32357	67826	45476	12843	69647	42896	49549		4507		44489	29553	43232
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M-H)-	93893	68576		159029	177462	163696		96945			117687		447940	260013	283436	115950	139668	129273
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)-	49635	34815	41106	18948	19620	17903	22342	22262	6386	39579	33660	32259	26112	14654	8922	53339	34722	24146
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)-	1222110	173993					814325		282135				829713	44335	297903			620466
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)-	37228	17332	36220	26133	35421	35774		39159	26071	46385	49365	42315		14182	24718	44752	37296	37995
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)-			1189				1023											
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)-	1687		2778	1189		1080	2128	2099		2122	1517					1501		
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)-	1068							2886		1221							1215	
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)-	95856	7709	70603	60104	78803	32357	67826	45476	12843	69647	42896	49549		4507		44489	29553	43232
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)-	20244			10789		27219	422001	411232		14602		20206	27847	33666	2305		12526	
N-AMIDINO-L-ASPARTATE (CAS# 6133-30-8); (M+CL)-	208275		226916	250626	223654		170430		3743		159939	148360	149590					221317
N-CYCLOHEXYLSULFAMIC ACID (CAS# 100-88-9); (2M-H)-								1484					2166					
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)-	1222110	174000					813472		281672				829713	191490	297903			620466
N-NITROSODIETHANOLAMINE (CAS# 1116-54-7); (M+CL)-						2103												
N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+CL)-				1324	1558													
NAD (CAS# 53-84-9); (M-H)-	336640	8216	399224	446600	408896	437589	435693	435496	54636	437764	410981	419804	409423	76435	64531	455230	418447	424355
NERVONIC ACID (CAS# 506-37-6); (M-H)-	2811	3634	1943		1573	1360	2339	3436	3434	1036	1571	1106		2767	3242	1859	2650	2755
NICOTINATE (CAS# 59-67-6); (M-H)-			14859	22838			46454	27298	8465	34307	30976	42856	39209	8315		34675	15094	
NORLEUCINE (CAS# 327-57-1); (M-H)-	669442	76744	687666	458231	526793	453352	603053	656918	99870	553084	626363	510232	574529	23995	123210			
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M-H)+		3519				5561								1708	1570			
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (M-H)-	42138			54269	43699			49507		17692			35292			47040	47870	
O-PHOSPHOSERINE (CAS# 407-41-0); (M-H)-	42138			54269	43699			49507		17692			43998			47040	47870	
O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M-H)-														1970	4012			
OLEIC ACID (CAS# 112-80-1); (M-H)-	19983	28381	13538	9356	12548	10673	20343	27493	17258	17217	19493	17540	14933	28401	23278	25915	28132	17224
OMEPRAZOLE (CAS# 73590-58-6); (M-H)-	1753																	
OPHTHALMIC ACID (CAS# 495-27-2); (M-H)-	269128	128574	254410	526844	555754	553193	408285	378912	248583	334526	319263	325365	265320	138896	152079	154077	168732	164105
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-2H)-2						23465	1727	1901		12995		22525						
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)-	4857386	3169246	5876542	4693645	3518028	4498231	3802945	3455829	1893172	3774553	5179135	4805602	4391869	2684365	3249106	4791056	4841756	4558006
PALATINOSE (CAS# 343336-76-5); (M+CL)-							293342							32065				
PALATINOSE (CAS# 343336-76-5); (M+HCOO)-			1757		17225		1521	3034					3425			3584	1471	
PALMITATE (CAS# 57-10-3); (M-H)-	34195	46577	25107	21580	27288	23421	34088	41112	37720	28247	24003	22637	28431	37878	39315	21983	28292	27518
PALMITOLEIC ACID (CAS# 373-49-9); (M-H)-	3131	6867	3349	2864	1850		4028	4030	1781	2323	3843	3939	1385	5172	2211	6683	4800	2906
PANTOTHENATE (CAS# 79-83-4); (M+CL)-	574202	743776	425970	255239	288087	223052	506469	481347	431396	530547	482626	413934	444907	715937	482685	744533	480479	454979
PANTOTHENATE (CAS# 79-83-4); (M-H)-	4646263	3928850	3756480	2781642	2983623	2414594	5406250	5055820	2849233	4974115	4707795	4192204	3986333	3817033	2613431	7095800	5183192	4757850
PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)-	18248	9907	13714	7337	8855	6560	17544	15302	5645	23091	24389	19669	17617	7314	6136	26930	17376	14550
PHENYLALANINE (CAS# 63-91-2); (M-H)-	1435444	359226	1452471	928463	885542	818933	1148762	1031661	469453	1052763	1153640	1038017	1134653	245993	281317	1170226	903697	852771
PHENYLPYRUVATE (CAS# 156-06-9); (M-H)-			2391															
PHOSPHOCREATINE (CAS# 67-07-2); (M-H)-	21530			238445	239503	270114	182460	16154		29178	26357	147656	142400			168443	27324	211420
PHOSPHOENOLPYRUVATE (CAS# 138-08-9); (M-H)-								7182								23040	4820	
PHYTANATE (CAS# 14721-66-5); (M-H)-							1245											
PICOLINIC ACID (CAS# 98-98-6); (M-H)-			14303				45396	26610	8465	6164	30993	43642	39362	8315		38248		
PINITOL (CAS# 10284-63-6); (M+CL)-								4040			1027	1186	1938					
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M-H)-	1310												1553			2311		
PROPENOATE (CAS# 79-10-7); (M-H)-	1161		5424					2878										
PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)-																2995	2460	
PTERIN (CAS# 2236-60-4); (M-H)-	1973																	
PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (M-H)-	78924			50591	52536	38882	48951	32918		53620			58525	16341		51097	22913	41838
PYRIDOXINE (CAS# 65-23-6); (M-H)-									9642					7474	9019			
PYRUVATE (CAS# 127-17-3); (M-H)-	37534	14948	31530	33293	33218	42371	33013	30739		35018	39071	29526	38513	17635			28140	31272
RAFFINOSE (CAS# 512-69-6); (M+CL)-	31088						165424	86685			46936		155124	9142				
RAFFINOSE (CAS# 512-69-6); (M+HCOO)-			4812	1914	2935		11298	5916			5000		14072			4804		
RETINOATE (CAS# 302-79-4); (M-H)-		2221				1237				7467	6599	4055	6456	7295	2122			
RIBOFLAVIN (CAS# 83-88-5); (M+CL)-	9621	6588	4709	1422		1547	5393	5056	5012	5653	4942	5281	5477	5998	5631	5837	3724	3955
RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)-	7248	1721	3925	1984	1932	1387		3445		4392	4009	3054	4176	2240		3531	3331	3076
RIBOFLAVIN (CAS# 83-88-5); (M-H)-	7809	2158	3869	2243		1281	3896	4117	1375	4794	4763		3642	2562	1951	4579	3285	3344
RIBOSE (CAS# 50-69-1); (M+CL)-					5362													
RIBOSE 5-PHOSPHATE (CAS# 4300-28-1); (M-H)-	2609						1118			5470						1314	1030	
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+CL)-				2952					2120					1288				
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)-	43897	45410	38991	30342	54417	43462	36618	35821	44105	51734	51694	43223	31153	27329	50924	22771	37321	28285
S-CARBOXYMETHYL-L-CYSTEINE (CAS# 638-23-3); (M-H)-		7826					14837											
SALICYLATE (CAS# 69-72-7); (M-H)-	35403	203818	57555		38725					197663	212252	71411	390758	395012	136367			
SEBACIC ACID (CAS# 111-20-6); (M-H)-	8962		7096	5448	5024	5091	4280	5877		6866	7023	6814	6838			4271	5976	5578
SERINE (CAS# 56-45-1); (M-H)-	12635		12139	10111	9621		9204	7942		12550	12305	12608	15235					8887
STACHYOSE (CAS# 54261-98-2); (M+CL)-	21073		14349	18405	23442	19754	74536	35412	7981	20463	25877	22391	53095	3076	6320	24372	22041	20929
STACHYOSE (CAS# 54261-98-2); (M-H)-				3165		4549	13288			3792		6333	17182		1964	12194	9249	7269
STEARATE (CAS# 57-11-4); (M-H)-	41458	59834	26842	19880	33656	24323	47981	52085	43856	27742	27934	27005	28494	52368	40773	28611	35613	31059
SUBERIC ACID (CAS# 505-48-6); (M-H)-	23518	1337	16187	12750	9101	12790	10002	13688		17047	14195	20854	19186	3232	3245	11793	14837	14047
SUCCINATE (CAS# 110-15-6); (M-H)-	195619	73461	161863	165059	210601	159191	204385	163730	76275	208900	236574	212132	186438	35440	57670	138798	133571	139256
SUCROSE (CAS# 57-50-1); (M+CL)-							293342							32065				
SUCROSE (CAS# 57-50-1); (M+HCOO)-			1757		17225		1521	3034					3425			3584	1471	
SULFADIMETHOXINE (CAS# 122-11-2); (M-H)-												1989						
TAURINE (CAS# 107-35-7); (M-H)-	253205	32910	145429	166351	118110	129120	231394	112449	44578	106342	180708	138366	51759	7618	10404	344161	300939	259160
THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O]	1222110	173993					814325		283234				820330	44335	297903			620466
THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O]																2995	2460	
THYMIDINE (CAS# 50-89-5); (M+CL)-											2149							
TRANS-ACONITATE (CAS# 4023-65-8); (M-H)-	582956	534667	598048	494980	555519	487365	487651	416807	380667	539603	519380	750381		308000	276148	453067	402251	390152
TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)-	19983	28381	13538	9356	12548	10673	20343	27493	17258	17217	19493	17540	14933	28401	23278	25915	28132	17224
TRIACONTANOIC ACID (CAS# 506-50-3); (M-H)-														2148				
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-	8169			2329		16757	34992	37336	8802				9878	2534	1608	2348	29145	22497
TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)-	1880	1184		1082	1437				1654	1408					1868		1098	
TRYPTOPHAN (CAS# 73-22-3); (M-H)-	651228	244756	592701				513582	457939	165948		500140				169279	529149		
TYROSINE (CAS# 60-18-4); (M-H)-	765389	62093	805277	596054	636345	582984	671786	618152	57631	649220	614089	631462	649020	33778	54667	614184	587062	564793
UDP-GALACTOSE (CAS# 2956-16-3); (M-H)-	254435	136803	275044	125214			94426			247831	123042	141304	249147	282923		289037		141458
UDP-GLUCOSE (CAS# 133-89-1); (M-H)-	244347	130123	270179				86592			236506	121782		234105	260557		273631		139221
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)+[-H2O]								6013									8086	5884
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)-	1431349	626430	2966714	3257028	4607150	4412047	1819412	2163442	462247	2038591	2018176	1847801	2254791	451470	832438	2041002	2580496	2386396
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M-H)-	162826	575384	686804	338044			39612			378147	240009		436185	88503	37296	599488		164496
URATE (CAS# 69-93-2); (M-H)-	876253	44254	311247						18976					4055	6281			
URIDINE (CAS# 58-96-8); (M+CL)-	1267171	334847	354921	217175	411349	232380	362615	243606	675743	806861	373872	387832	543742	37924	163645	187933	59672	153115
URIDINE (CAS# 58-96-8); (M+HCOO)-	677608		196191	161501		103597				298591	133039	153215		83191		112426	76848	
URIDINE (CAS# 58-96-8); (M-H)-	1460660	124415	228712	107406	171319	133291	265010	138341	87551	488152	368124	252088	311487	21945	49641	171426	63336	90600
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)-	54552	1075		50086	66764	39318	60912	47443	2958								53304	34150
UROCANATE (CAS# 104-98-3); (M-H)-	1346		1606	1396	3298	1097		3542	5810	1114	1792						1386	
VALINE (CAS# 72-18-4); (M-H)-			28782	17591	19725	16098	32156	27997		26430	28697		25497			26804	17644	19344
XANTHINE (CAS# 69-89-6); (M-H)-	71384	12822	44394	35131	45193	35577	75111	59327	33635	34046	51988	48071	44455	17542	23919	32874	30483	35324
XANTHOSINE (CAS# 146-80-5); (M-H)-	198456	134263	220274	64028	63762	49748	120927	102939	72728	146191	185904	142402	202700	121645	149421	117823	86305	80227
XYLOSE (CAS# 58-86-6); (M+HCOO)-														5676	13339			
ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)-	1852045	2530292	1842983	1717813	1838145	1687697	1963265	1774487	2463523	1813103	1825017	1813655	1707922	2926622	2355282	2213690	1670659	1758319
ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)-	2404497	2441732	2578920	2768827	2933095	2719616	3074356	2634952	3168224	2532582	2642663	2729655	2385424	2929520	2576200	3010767	2663118	2766969
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	1.434		7157331
(S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M-H)-	198.065	0.859		440473
(S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)-	130.0632	4.365		47
(S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)-	158.0326	0.775		1149667
1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)-	281.111	3.287		27476
1-METHYLURIC ACID (CAS# 708-79-2); (M-H)-	182.0427	2.238		69726
16:0 LYSO PC (CAS# 17364-16-8); (M+CL)-	495.3369	22.234		460602
16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)-	495.333	22.225		460602
16:0-18:0 PC (CAS# 59403-51-9); (M+CL)-	761.5999	25.564		18631368
16:0-18:0 PC (CAS# 59403-51-9); (M+HCOO)-	761.5929	25.714		18631368
18:0 LYSO-PE (CAS# 69747-55-3); (M-H)-	481.3173	22.699		9547068
2'-DEOXYINOSINE (CAS# 890-38-0); (M+CL)-	252.0874	1.806		65058
2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOSYLAMINE (CAS# 4229-38-3); (M+CL)-	220.105	0.608		46779877
2-AMINOETHYL DIHYDROGEN PHOSPHATE (CAS# 1071-23-4 ); (M-H)-	141.0187	0.692		1015
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)-	164.0672	0.823		439268
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)-	118.0635	3.539		853180
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M-H)-	150.0336	3.403		11427
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)-	146.0585	3.609		12046
2-METHYLMALEATE (CAS# 498-23-7); (M-H)-	130.027	1.72		643798
2-OXOADIPATE (CAS# 3184-35-8); (M-H)-	160.0368	1.572		71
20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)-	551.3963	22.883		24779473
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+HCOO)-	814.6953	28.146		44260127
3'-CMP (CAS# 63-37-6); (M-H)-	323.0546	0.789		66535
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)-	182.058	3.838		9378
3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M-H)-	172.0384	0.816		439774
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)-	162.0525	1.646		1662
3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)-	152.0468	7.927		12122
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)-	146.0585	3.609		12284
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)-	160.0737	5.762		12292
3-PHOSPHOGLYCERATE (CAS# ); (M-H)-	185.9942	0.771		439183
3-SULFINO-L-ALANINE (CAS# 1115-65-7); (M-H)-	153.0086	0.704		109
4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)-	231.0198	2.391		83939
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M-H)-	189.0414	4.981		3845
4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)-	138.0313	4.08		135
4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)-	130.0632	4.774		70
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)-	130.0632	4.774		70
4-NITROBENZOIC ACID (CAS# 62-23-7); (M-H)-	167.0218	8.488		101532566
4-NITROCATECHOL (CAS# 3316-09-4); (M-H)-	155.0219	5.445		3505109
4-NITROPHENOL (CAS# 100-02-7); (M-H)-	139.0271	7.108		980
4-PYRIDOXATE (CAS# 82-82-6); (M-H)-	183.0524	1.722		6723
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)-	297.0902	4.538		439176
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)-	297.0903	4.539		439176
5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)-	117.0781	0.774		138
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)-	220.0831	1.792		439280
5-OXOPROLINE (CAS# 4042-36-8); (M-H)-	129.0428	1.195		7405
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)-	160.0737	5.762		385
ADENOSINE (CAS# 58-61-7); (M+HCOO)-	267.0951	1.78		60961
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)-	347.065	1.227		6083
ADIPIC ACID (CAS# 124-04-9 ); (M-H)-	146.0585	3.609		196
ADP-RIBOSE (CAS# ); (M-H)-	559.0702	0.903		33576
ADPGLUCOSE (CAS# ); (M-H)-	589.083	1.018		16500
ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O]	180.0642	1.646		439507
ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M-H)-	260.0297	0.728		123912
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)-	278.2227	22.879		5280934
ARACHIDIC ACID (CAS# 506-30-9); (M-H)-	312.3021	23.445		10467
ARACHIDONATE (CAS# 506-32-1); (M-H)-	304.2408	22.733		444899
ASPARTATE (CAS# 56-84-8); (M-H)-	133.0369	0.65		5960
AZELAIC ACID (CAS# 123-99-9); (M-H)-	188.1051	10.827		2266
BEHENIC ACID (CAS# 112-85-6); (M-H)-	340.3347	24.14		8215
BETA-MALTOSE (CAS# 69-79-4); (2M+CL)-[-H2O]	342.1142	0.715		439186
BETA-MALTOSE (CAS# 69-79-4); (M+CL)-	342.1172	0.712		439186
BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)-	342.1129	0.637		439186
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+CL)-	643.5085	22.862		46891735
CARNOSINE (CAS# 305-84-0); (M-H)-	226.1055	0.629		439224
CELLOBIOSE (CAS# 528-50-7); (M+CL)-	342.1172	0.712		294
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+HCOO)-	183.0671	0.81		1014
CIS-ACONITATE (CAS# 585-84-2); (M-H)-	174.0165	1.158		643757
CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)-	282.2563	22.956		5282761
CIS-ZEATIN (CAS# 1637-39-4); (M+CL)-	219.1126	3.944		688597
CIS-ZEATIN (CAS# 1637-39-4); (M-H)-	219.1127	3.943		688597
CITRAMALATE (CAS# 2306-22-1); (M-H)-	148.0366	1.375		441696
CITRATE (CAS# 77-92-9); (M-H)-	192.0272	1.043		311
CITRULLINE (CAS# 372-75-8); (M-H)-	175.094	0.744		9750
CMP (CAS# 63-37-6); (M-H)-	323.0546	0.789		6131
CORTISOL (CAS# 50-23-7); (M+HCOO)-	362.2102	13.903		5754
CORTISONE (CAS# 53-06-5); (M+CL)-	360.1942	13.477		222786
CORTISONE (CAS# 53-06-5); (M+HCOO)-	360.1942	13.48		222786
CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)-	142.0996	10.827		15091
CYTIDINE (CAS# 65-46-3); (M+CL)-	243.0843	0.674		6175
CYTIDINE (CAS# 65-46-3); (M+HCOO)-	243.0848	0.678		6175
CYTIDINE (CAS# 65-46-3); (M-H)-	243.0864	0.618		6175
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+HCOO)-	488.1058	0.707		13804
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)-	150.0517	0.753		66308
D-GALACTOSAMINE (CAS# 7535-00-4); (M+CL)-	179.0783	0.624		3034366
D-GLUCOSAMINE (CAS# 3416-24-8); (M+CL)-	179.0783	0.624		439213
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)-	260.0311	0.746		5958
D-LYXOSE (CAS# 1114-34-7); (M+CL)-	150.0516	0.691		65550
D-LYXOSE (CAS# 1114-34-7); (M+HCOO)-	150.0518	0.753		65550
D-LYXOSE (CAS# 1114-34-7); (M-H)-	150.0514	0.72		65550
D-ORNITHINE (CAS# 348-66-3); (M-H)-	132.0891	0.617		6262
D-PSICOSE (CAS# 551-68-8); (M+CL)-	180.0617	0.71		90008
D-TAGATOSE (CAS# 87-81-0); (M+CL)-	180.0617	0.71		90008
DEHYDROASCORBATE (CAS# 490-83-5); (M+HCOO)-	174.0174	0.959		210328
DEHYDROASCORBATE (CAS# 490-83-5); (M-H)-	174.0157	0.847		210328
DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)-	392.2892	21.734		222528
DEOXYCYTIDINE (CAS# 951-77-9); (M+CL)-	227.0912	0.894		13711
DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)-	227.0902	0.936		13711
DEOXYGUANOSINE 5'-TRIPHOSPHATE (CAS# 2564-35-4); (M-H)-	506.9966	3.733		65103
DEOXYURIDINE (CAS# 951-78-0); (M+CL)-	228.0766	1.646		13712
DEOXYURIDINE (CAS# 951-78-0); (M-H)-	228.0748	1.683		13712
DEPHOSPHO-COA (CAS# 3633-59-8); (M-H)-	687.1486	3.772		444485
DGDP (CAS# 653-63-4); (M-H)-	427.0274	0.983		439220
DGMP (CAS# 902-04-5); (M-H)-	347.065	1.344		6994968
DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)-	328.2411	22.721		445580
EDTA (CAS# 60-00-4); (M-H)-	292.0904	1.145		6049
ELAIDIC ACID (CAS# 112-79-8); (M-H)-	282.2563	22.956		637517
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)-	480.3464	19.893		115196
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)-	480.3466	19.892		115196
ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M-H)-	141.0187	0.711		1015
ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)-	132.0418	2.578		11756
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M-H)-	785.1577	6.321		643975
FOLIC ACID (CAS# 59-30-3); (M-H)-	441.1403	5.944		6037
FRUCTOSE (CAS# 57-48-7); (M+CL)-	180.0617	0.71		5984
FRUCTOSE (CAS# 57-48-7); (M+HCOO)-	180.0624	0.692		5984
FUMARATE (CAS# 110-17-8); (M-H)-	116.0112	1.258		444972
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M-H)-	250.0647	0.708		123938
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)-	278.2229	22.879		5280933
GDPMANNOSE (CAS# ); (M-H)-	605.0766	0.86		18396
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)-	346.1411	8.579		6466
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)-	346.1419	8.582		6466
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)-	346.1423	8.58		6466
GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O]	210.0373	0.789		33037
GLUCONIC ACID (CAS# 526-95-4); (M-H)-	196.0575	0.739		10690
GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O]	180.0647	0.719		5793
GLUCOSE (CAS# 50-99-7); (2M+HCOO)-[-H2O]	180.0617	0.598		5793
GLUCOSE (CAS# 50-99-7); (M+CL)-	180.0617	0.71		5793
GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)-	260.0298	0.728		65533
GLUCURONIC ACID (CAS# 6556-12-3); (M+CL)-	194.0428	0.759		94715
GLUCURONIC ACID (CAS# 6556-12-3); (M-H)-	194.0415	0.683		94715
GLUTAMATE (CAS# 56-86-0); (M-H)-	147.0521	0.662		33032
GLUTAMINE (CAS# 56-85-9); (M-H)-	146.0683	0.637		5961
GLUTARATE (CAS# 110-94-1); (M-H)-	132.0415	2.061		743
GLUTATHIONE (CAS# 27025-41-8); (M-H)-	612.1533	1.372		124886
GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O]	90.0315	1.646		79014
GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)-	172.0128	0.691		2526
GLYCINE (CAS# 56-40-6); (M-H)-	75.0318	0.655		750
GLYCOCHOLATE (CAS# 475-31-0); (M-H)-	465.3091	18.95		10140
GUANOSINE (CAS# 118-00-3); (M-H)-	283.091	1.854		6802
GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M-H)-	589.083	1.018		451
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)-	363.0563	0.991		6804
HEPTADECANOATE (CAS# 506-12-7); (M-H)-	270.256	23.012		10465
HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)-	396.3946	25.724		10469
HIPPURATE (CAS# 495-69-2); (M-H)-	179.058	4.853		464
HOMOSERINE (CAS# 672-15-1); (M-H)-	119.0581	0.631		12647
HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)-	392.2956	22.894		5283820
HYPOXANTHINE (CAS# 68-94-0); (M-H)-	136.0378	1.129		790
INOSINE (CAS# 58-63-9); (M-H)-	268.0812	1.842		6021
ISOCITRATE (CAS# 320-77-4); (M-H)-	192.0257	0.798		5318532
ISOLEUCINE (CAS# 73-32-5); (M-H)-	131.0945	1.573		6306
ITACONATE (CAS# 97-65-4); (M-H)-	130.027	1.656		811
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)-	210.1255	13.236		5281166
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)-	210.1258	13.238		5281166
KYNURENINE (CAS# 343-65-7); (M-H)-	208.0839	2.231		161166
L-ALLOTHREONINE (CAS# 28954-12-3); (M-H)-	119.0581	0.635		99289
L-ARGININE (CAS# 74-79-3); (M-H)-	174.112	0.63		6322
L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M-H)-	176.1054	0.619		16217579
L-GULONATE (CAS# 6322-07-2); (M+CL)+[-H2O]	196.0592	0.705		152304
L-GULONATE (CAS# 6322-07-2); (M-H)-	196.0575	0.739		152304
L-HISTIDINE (CAS# 71-00-1); (M-H)-	155.0691	0.631		6274
L-ORNITHINE (CAS# 70-26-8); (M-H)-	132.0892	0.617		6262
L-RHAMNOSE (CAS# 10030-85-0); (M+CL)-	164.0672	0.823		25310
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)-	206.0845	3.677		16217285
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)-	138.0448	5.407		227
LACTOSE (CAS# 63-42-3); (M+CL)-	342.1172	0.712		440995
LACTOSE (CAS# 63-42-3); (M-H)-	342.1187	0.803		440995
LEUCINE (CAS# 328-39-2); (M-H)-	131.0945	1.57		6106
LEUKOTRIENE B4 (CAS# 71160-24-2); (M-H)-	336.2296	20.547		5280492
LIGNOCERIC ACID (CAS# 557-59-5); (M-H)-	368.3653	24.804		11197
LINOLEATE (CAS# 60-33-3); (M-H)-	280.2409	22.756		5280450
LUMICHROME (CAS# 1086-80-2); (M-H)-	242.0809	11.019		5326566
LYSINE (CAS# 56-87-1); (M-H)-	146.1052	0.59		5962
MALATE (CAS# 97-67-6); (M-H)+[-H2O]	134.0218	0.768		222656
MALATE (CAS# 97-67-6); (M-H)-	134.0212	0.8		222656
MALEAMATE (CAS# 557-24-4); (M-H)-	115.0274	0.639		5280451
MALEIC ACID (CAS# 110-16-7); (M-H)-	116.011	1.125		444266
MALTOSE (CAS# 69-79-4); (M+CL)-	342.1172	0.712		439186
MALTOSE (CAS# 69-79-4); (M+HCOO)-	342.1129	0.627		439186
MANDELIC ACID (CAS# 611-71-2); (M-H)-	152.0471	6.636		11914
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)-	260.0298	0.728		439198
MELIBIOSE (CAS# 585-99-9); (M+CL)-	342.1172	0.712		440658
MELIBIOSE (CAS# 585-99-9); (M+HCOO)-	342.1129	0.637		440658
METHIONINE (CAS# 63-68-3); (M-H)-	149.0505	1.027		6137
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)-	194.0796	0.828		94214
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)-	194.0774	0.822		94214
METHYLMALONATE (CAS# 516-05-2); (M-H)-	118.0267	1.32		487
MEVALONIC ACID (CAS# 674-26-0); (M-H)-	148.0723	1.644		439230
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)-	146.0585	3.609		73917
MYRISTIC ACID (CAS# 544-63-8); (M-H)-	228.2091	22.491		11005
MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)-	226.1928	21.898		5281119
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)-	221.0886	0.696		446101
N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)-	221.0886	0.696		53477792
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M-H)-	189.0632	1.319		185
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)-	191.0612	4.11		448580
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)-	147.0521	0.672		65249
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)-	131.0577	1.527		88064
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)-	175.0464	0.661		65065
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)-	173.1042	7.227		75619
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)-	207.0896	7.795		74839
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)-	221.0886	0.696		35717
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)-	309.1061	0.642		439197
N-AMIDINO-L-ASPARTATE (CAS# 6133-30-8); (M+CL)-	175.0576	0.691		439918
N-CYCLOHEXYLSULFAMIC ACID (CAS# 100-88-9); (2M-H)-	179.0608	4.301		7533
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)-	147.0521	0.662		4376
N-NITROSODIETHANOLAMINE (CAS# 1116-54-7); (M+CL)-	134.0691	0.664		14223
N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+CL)-	339.2765	22.53		6436908
NAD (CAS# 53-84-9); (M-H)-	663.1094	1.04		5893
NERVONIC ACID (CAS# 506-37-6); (M-H)-	366.3501	24.212		5281120
NICOTINATE (CAS# 59-67-6); (M-H)-	123.0318	1.139		938
NORLEUCINE (CAS# 327-57-1); (M-H)-	131.0945	1.584		21236
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M-H)+	185.0101	0.764		106
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (M-H)-	185.0083	0.787		106
O-PHOSPHOSERINE (CAS# 407-41-0); (M-H)-	185.0083	0.787		68841
O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M-H)-	219.0722	0.709		439406
OLEIC ACID (CAS# 112-80-1); (M-H)-	282.2563	22.956		445639
OMEPRAZOLE (CAS# 73590-58-6); (M-H)-	345.1165	11.13		4594
OPHTHALMIC ACID (CAS# 495-27-2); (M-H)-	289.1271	1.244		7018721
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-2H)-2	612.1503	1.284		65359
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)-	612.1533	1.372		65359
PALATINOSE (CAS# 343336-76-5); (M+CL)-	342.1172	0.712		439559
PALATINOSE (CAS# 343336-76-5); (M+HCOO)-	342.1129	0.637		439559
PALMITATE (CAS# 57-10-3); (M-H)-	256.2404	22.88		985
PALMITOLEIC ACID (CAS# 373-49-9); (M-H)-	254.225	22.632		445638
PANTOTHENATE (CAS# 79-83-4); (M+CL)-	219.1109	3.299		6613
PANTOTHENATE (CAS# 79-83-4); (M-H)-	219.1113	3.303		6613
PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)-	136.0525	3.837		999
PHENYLALANINE (CAS# 63-91-2); (M-H)-	165.0791	2.554		6140
PHENYLPYRUVATE (CAS# 156-06-9); (M-H)-	164.0463	5.376		997
PHOSPHOCREATINE (CAS# 67-07-2); (M-H)-	211.0344	0.837		9548602
PHOSPHOENOLPYRUVATE (CAS# 138-08-9); (M-H)-	167.9826	1.339		1005
PHYTANATE (CAS# 14721-66-5); (M-H)-	312.302	23.289		10380830
PICOLINIC ACID (CAS# 98-98-6); (M-H)-	123.0319	1.111		1018
PINITOL (CAS# 10284-63-6); (M+CL)-	194.0796	0.81		164619
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M-H)-	162.0995	0.566		83228
PROPENOATE (CAS# 79-10-7); (M-H)-	72.0218	1.132		6581
PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)-	352.2241	16.865		5280360
PTERIN (CAS# 2236-60-4); (M-H)-	163.051	1.513		73000
PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (M-H)-	247.0256	1.334		1051
PYRIDOXINE (CAS# 65-23-6); (M-H)-	169.0725	1.187		1054
PYRUVATE (CAS# 127-17-3); (M-H)-	88.0157	0.751		1060
RAFFINOSE (CAS# 512-69-6); (M+CL)-	504.1657	0.709		439242
RAFFINOSE (CAS# 512-69-6); (M+HCOO)-	504.1643	0.72		439242
RETINOATE (CAS# 302-79-4); (M-H)-	300.2112	22.318		444795
RIBOFLAVIN (CAS# 83-88-5); (M+CL)-	376.1381	7.694		493570
RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)-	376.1402	7.688		493570
RIBOFLAVIN (CAS# 83-88-5); (M-H)-	376.1399	7.694		493570
RIBOSE (CAS# 50-69-1); (M+CL)-	150.0516	0.691		5779
RIBOSE 5-PHOSPHATE (CAS# 4300-28-1); (M-H)-	230.0197	0.775		439167
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+CL)-	384.1231	1.448		439155
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)-	384.1223	1.559		439155
S-CARBOXYMETHYL-L-CYSTEINE (CAS# 638-23-3); (M-H)-	179.0236	0.8		193653
SALICYLATE (CAS# 69-72-7); (M-H)-	138.0319	8.336		338
SEBACIC ACID (CAS# 111-20-6); (M-H)-	202.1208	13.046		5192
SERINE (CAS# 56-45-1); (M-H)-	105.0431	0.633		617
STACHYOSE (CAS# 54261-98-2); (M+CL)-	666.2198	0.713		439531
STACHYOSE (CAS# 54261-98-2); (M-H)-	666.217	0.8		439531
STEARATE (CAS# 57-11-4); (M-H)-	284.2716	23.214		5281
SUBERIC ACID (CAS# 505-48-6); (M-H)-	174.089	8.332		10457
SUCCINATE (CAS# 110-15-6); (M-H)-	118.0267	1.311		1110
SUCROSE (CAS# 57-50-1); (M+CL)-	342.1172	0.712		5988
SUCROSE (CAS# 57-50-1); (M+HCOO)-	342.1129	0.637		5988
SULFADIMETHOXINE (CAS# 122-11-2); (M-H)-	310.0738	9.385		5323
TAURINE (CAS# 107-35-7); (M-H)-	125.0143	0.653		1123
THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O]	119.0572	0.676		6288
THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O]	370.2346	16.865		5283137
THYMIDINE (CAS# 50-89-5); (M+CL)-	242.0893	2.64		5789
TRANS-ACONITATE (CAS# 4023-65-8); (M-H)-	174.0165	1.158		444212
TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)-	282.2563	22.956		5281127
TRIACONTANOIC ACID (CAS# 506-50-3); (M-H)-	452.4571	28.853		10471
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-	176.0319	1.126		14925
TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)-	354.3499	24.441		17085
TRYPTOPHAN (CAS# 73-22-3); (M-H)-	204.0892	3.678		6305
TYROSINE (CAS# 60-18-4); (M-H)-	181.0737	1.356		6057
UDP-GALACTOSE (CAS# 2956-16-3); (M-H)-	566.0563	1.54		44134987
UDP-GLUCOSE (CAS# 133-89-1); (M-H)-	566.0561	1.568		53477679
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)+[-H2O]	607.0791	0.785		23724461
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)-	607.0821	0.812		23724461
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M-H)-	607.083	1.519		445675
URATE (CAS# 69-93-2); (M-H)-	168.0282	1.016		1175
URIDINE (CAS# 58-96-8); (M+CL)-	244.0703	1.337		6029
URIDINE (CAS# 58-96-8); (M+HCOO)-	244.0694	1.252		6029
URIDINE (CAS# 58-96-8); (M-H)-	244.0691	1.371		6029
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)-	324.0387	0.917		6030
UROCANATE (CAS# 104-98-3); (M-H)-	138.0425	0.95		736715
VALINE (CAS# 72-18-4); (M-H)-	117.0781	0.774		6287
XANTHINE (CAS# 69-89-6); (M-H)-	152.0331	1.297		1188
XANTHOSINE (CAS# 146-80-5); (M-H)-	284.0761	2.321		64959
XYLOSE (CAS# 58-86-6); (M+HCOO)-	150.0518	0.715		135191
ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)-	219.1126	3.944		449093
ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)-	219.1126	3.943		449093
METABOLITES_END
#END