#METABOLOMICS WORKBENCH araskind_20170619_183842 DATATRACK_ID:1060 STUDY_ID:ST000756 ANALYSIS_ID:AN001187 PROJECT_ID:PR000545
VERSION             	1
CREATED_ON             	July 4, 2017, 2:42 pm
#PROJECT
PR:PROJECT_TITLE                 	Cilia and Modulation of Renal Microcirculation
PR:PROJECT_TYPE                  	MS analysis
PR:PROJECT_SUMMARY               	Explore and explain the mechanism of regulation of metabolism biomarkers to
PR:PROJECT_SUMMARY               	modulate renal microcirculation
PR:INSTITUTE                     	University of South Florida
PR:DEPARTMENT                    	Molecular Pharmacology & Physiology
PR:LABORATORY                    	Liu Lab
PR:LAST_NAME                     	Liu
PR:FIRST_NAME                    	Ruisheng
PR:ADDRESS                       	Tampa, FL
PR:EMAIL                         	ruisheng@health.usf.edu
PR:PHONE                         	813-396-9107
#STUDY
ST:STUDY_TITLE                   	Metabolomics of cilia and modulation of renal microcirculation
ST:STUDY_TYPE                    	MS analysis
ST:STUDY_SUMMARY                 	Explore and explain the mechanism of regulation of metabolism biomarkers to
ST:STUDY_SUMMARY                 	modulate renal microcirculation. 1 - let rats rest for 5 days. 2 - test basal
ST:STUDY_SUMMARY                 	glucose and plasma. Store plasma in -20C for one day then transfer to -80. 3 -
ST:STUDY_SUMMARY                 	inject STZ 50mg/kg ip. 4 - after 3 days, check for increased glucose and extract
ST:STUDY_SUMMARY                 	plasma for early stage diabetic sample >300 mg/dl. Store in -20C and then -80C.
ST:STUDY_SUMMARY                 	5 - one month after initial injection, extract plasma and store in -20C and then
ST:STUDY_SUMMARY                 	-80C.
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                    	6
ST:TOTAL_SUBJECTS                	2
#SUBJECT
SU:SUBJECT_TYPE                  	Rat
SU:SUBJECT_SPECIES               	Rattus norvegicus
SU:TAXONOMY_ID                   	10114
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	SU0011540	S00016981	Days post-STZ:-	subject ID=2
SUBJECT_SAMPLE_FACTORS           	SU0011540	S00016982	Days post-STZ:-	subject ID=3
SUBJECT_SAMPLE_FACTORS           	SU0011540	S00016983	Days post-STZ:-	subject ID=6
SUBJECT_SAMPLE_FACTORS           	SU0011540	S00016984	Days post-STZ:3	subject ID=2
SUBJECT_SAMPLE_FACTORS           	SU0011540	S00016985	Days post-STZ:3	subject ID=3
SUBJECT_SAMPLE_FACTORS           	SU0011540	S00016986	Days post-STZ:3	subject ID=6
SUBJECT_SAMPLE_FACTORS           	SU0011540	S00016987	Days post-STZ:30	subject ID=2
SUBJECT_SAMPLE_FACTORS           	SU0011540	S00016988	Days post-STZ:30	subject ID=3
SUBJECT_SAMPLE_FACTORS           	SU0011540	S00016989	Days post-STZ:30	subject ID=6
SUBJECT_SAMPLE_FACTORS           	SU9999996	S00017328	Days post-STZ:POOLED	subject ID=POOLED
#COLLECTION
CO:COLLECTION_SUMMARY             	-
#TREATMENT
TR:TREATMENT_SUMMARY              	-
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY             	-
SP:SAMPLEPREP_PROTOCOL_FILENAME   	A003 - Untargeted Metabolomics.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Agilent
CH:COLUMN_NAME                   	Waters Acquity HSS T3 (50 x 2.1mm, 1.8um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:ANALYSIS_PROTOCOL_FILE        	A003 - Untargeted Metabolomics.pdf
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Agilent 6530 QTOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	peak area
MS_METABOLITE_DATA_START
Samples	S00016981	S00016982	S00016983	S00016986	S00016987	S00016988	S00016989
Factors	Days post-STZ:-	Days post-STZ:-	Days post-STZ:-	Days post-STZ:3	Days post-STZ:30	Days post-STZ:30	Days post-STZ:30
(-)-COTININE (CAS# 486-56-6); (M+H)+	24723	46007	109915	248604	109165		460477
(-)-SALSOLINOL (CAS# 27740-96-1); (M+H)+		37069	44587	63386	48923	47462	53011
1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+	25638	10733	16234	14785	8033	33867	15221
1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+				4235			7121
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+	644024	373620	151864	107829	86374	84639	31585
10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+NA)+	33623		30980	57310	35417		38405
11-DEOXYCORTISOL (CAS# 152-58-9); (M+H)+	36865	17454	26574	38692	60081	31419	32344
16:0 LYSO PC (CAS# 17364-16-8); (M+H)+	226678	123955	198813	264660	180397	128323	160045
16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+	7420368	6119260	6829762	1175122	7429656	6545937	6743092
16:0-18:0 PC (CAS# 59403-51-9); (M+H)+	19936			10772	6510	6890	12158
16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+	180393	104194	102600	182605	125661	113432	115460
18:0 LYSO-PE (CAS# 69747-55-3); (2M+NA)+	3497					11234	
18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+						30533	
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+			30808	64379	48959		
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+NA)+	1660	4481					
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M+NA)+						1277	
2-HYDROXYBUTYRATE (CAS# ); (M+NA)+		1827					
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+H)+[-H2O]	2002	3974		4056			6302
2-METHYLMALEATE (CAS# 498-23-7); (M+H)+	88341		107670				101611
2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O]		52739	51434	23363	18284	31656	38263
20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+		53924	60545	85694	65851	82427	94582
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+	420604	213419	180446				
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+H)+	21228	20497	23069			23291	37232
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA)+							1217
3-AMINO-4-HYDROXYBENZOIC ACID (CAS# 1571-72-8); (M+H)+	23979						
3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O]	5189			4241		2773	4629
3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+H)+[-H2O]				1208			
3-DEHYDROXYCARNITINE (CAS# 407-64-7); (M+H)+	132924	142312		70617	23922	10715	53804
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+NA)+					36332		
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O]	10314	8034	35824	58687	29582	9817	44456
3-HYDROXYBENZYL ALCOHOL (CAS# 620-24-6); (M+H)+				3659			
3-METHOXYTYROSINE (CAS# 4214-13-5); (M+H)+		12249					
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+H)+[-H2O]	1977			4106			6302
3-METHYL-2-BUTENAL (CAS# 107-86-8); (M+NA)+		2679	2138		1467	5698	1666
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+	8888					16406	
3-METHYLXANTHINE (CAS# 1076-22-8); (M+H)+					11424	21193	
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+	132013	40514	26646	48340			
4-GUANIDINOBUTANOATE (CAS# 463-00-3 ); (M+H)+			104438				
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M+H)+	3966		7102				
4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4); (M+H)+[-H2O]			434991	478515			
4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M+H)+	7595		9584		38116	30710	12895
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+	4546	12489		16206	32691	30710	11441
4-METHYLCATECHOL (CAS# 452-86-8); (M+H)+			47953				58787
4-PYRIDOXATE (CAS# 82-82-6); (M+H)+			216588	148101			80988
4-PYRIDOXATE (CAS# 82-82-6); (M+H)+[-H2O]	6794						
4-PYRIDOXATE (CAS# 82-82-6); (M+NA)+		8475	21599	22969	2628	12192	11823
4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M+H)+	14666	15045	126982	176529	42004	44311	46270
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+			6300	17285			
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+		2072	4278		5128		5687
5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+	5376879	2292774	280700	2383100	2824708	342537	3999739
5-METHYLCYTOSINE (CAS# 554-01-8); (M+H)+			8393			5688	7964
5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M+H)+		5819					
5-OXOPROLINE (CAS# 4042-36-8); (M+H)+	399010	375210	90449	35817	76536	112792	68566
5-VALEROLACTONE (CAS# 542-28-9); (M+H)+	6798	8123	9288	19398	55986	27329	16173
5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O]	317011	206958	182316	292241	215575	218146	242314
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+	8888				12965	18231	
ABRINE (CAS# 526-31-8); (M+H)+	7856	3614	3692				
ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+NA)+				2817		2317	
ACETOACETATE (CAS# 541-50-4); (M+H)+	37205		38393	14718			43420
ADENINE (CAS# 73-24-5); (M+H)+	19987	8970	15556	6066		6515	11350
ADENOSINE (CAS# 58-61-7); (M+H)+			30808	64379	48959		
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (2M+H)+						3441	
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+			6402	17421	5263		23905
AHBA (CAS# 76045-71-1); (M+H)+	23979						
ALANINE (CAS# 56-41-7); (M+H)+	23144	16907		18630		2189	18530
ALLOSE (CAS# 2595-97-3); (M+NA)+[-H2O]					36332		
ALPHA-TOCOPHEROL (CAS# 59-02-9); (M+H)+	7001	12385	14506	19433	20613	14415	14019
ANTHRANILATE (CAS# 118-92-3); (M+H)+				4940			
AZELAIC ACID (CAS# 123-99-9); (M+NA)+	50087	20516	32343	59962	63336	78872	
BENZYLAMINE (CAS# 100-46-9); (M+H)+				1982			1021
BETA-ALANINE (CAS# 107-95-9); (M+H)+	23144	16907		18630		3064	18530
BETAINE (CAS# 107-43-7); (M+H)+	5353611	2340571	278661	2225894	2814498	340708	313486
BETAINE (CAS# 107-43-7); (M+NA)+	367978	319085	6713	14439	21981	25716	14764
BILIRUBIN (CAS# 635-65-4); (M+H)+[-H2O]			2978				
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+H)+	19098						13500
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+	1774349	1235629	1228960	1135003	1340306	1282238	1147674
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+H)+		7164		7187			
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+NA)+							4143
CAFFEINE (CAS# 58-08-2); (M+NA)+		6065		25647	19897	13368	
CATECHOL (CAS# 120-80-9); (M+H)+					2551		2751
CHOLATE (CAS# 81-25-4); (2M+H)+		3087		40196	470235	73603	125584
CHOLATE (CAS# 81-25-4); (2M+H)+[-H2O]				13499	165758	24639	42617
CHOLATE (CAS# 81-25-4); (2M+NA)+		23198		458007	6556013	939407	1731095
CHOLATE (CAS# 81-25-4); (M+NA)+	297493	344405	84899	1199451	3028300	1628857	2069843
CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O]	317011	206958	182316	292261	215575	218146	242433
CHOLINE (CAS# 62-49-7); M+	116132	88060	31970	24182	16084	17662	29006
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+	4884						
CIS-VACCENIC ACID (CAS# 506-17-2); (M+H)+	1577	4252	2960	3867	13672	5606	5397
CIS-VACCENIC ACID (CAS# 506-17-2); (M+K)+					1310	6331	
CIS-ZEATIN (CAS# 1637-39-4); (M+H)+	7634183	7935675	8621918	12100000	9482262	8563657	9991471
CITRAMALATE (CAS# 2306-22-1); (M+H)+						5953	
CITRATE (CAS# 77-92-9); (M+NA)+	37920	27800	86151	91471	29227	161781	85017
CITRULLINE (CAS# 372-75-8); (M+NA)+	2571	2845			2414	2460	
CORTICOSTERONE (CAS# 50-22-6); (M+H)+	36865	16571	26574	39298	58156	31042	32344
CREATINE (CAS# 57-00-1); (M+H)+	401313	360181			340138	208860	375059
CYTIDINE (CAS# 65-46-3); (2M+H)+	8190	3850		4572	2825		3106
CYTIDINE (CAS# 65-46-3); (M+H)+	45130	34524	7692	11353	12193	10257	12808
CYTOSINE (CAS# 71-30-7); (M+H)+	29003	48227	22083				18101
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+NA)+	91529	53339	15715	16551	5147	11468	3071
D-ORNITHINE (CAS# 348-66-3); (M+H)+	2707	2094	1280	1393			1956
DEBRISOQUIN (CAS# 581-88-4); (M+H)+	3233		1720			2096	
DECANOATE (CAS# 334-48-5); (2M+NA)+	7931		5004				
DEOXYCHOLIC ACID (CAS# 83-44-3); (2M+NA)+					94467		
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+H)+		10996			9427		5291
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+	17122	34309		31684	628716	158007	44720
DEOXYCYTIDINE (CAS# 951-77-9); (2M+H)+	2168062	2249561	3299197	4811451	258814	492680	2440565
DEOXYCYTIDINE (CAS# 951-77-9); (2M+NA)+	51953	45706		2275			
DEOXYCYTIDINE (CAS# 951-77-9); (M+NA)+	22617	28038		9456			
DESMOSTEROL (CAS# 313-04-2); (M+H)+[-H2O]						2689	
DGMP (CAS# 902-04-5); (M+H)+			1125	17421	5263		23905
DI-TERT-BUTYL DICARBONATE (CAS# 24424-99-5); (M+NA)+	38627	4189	21723	8580	19492	17935	
DIMETHYL MALEATE (CAS# 624-48-6); (M+NA)+	8152	9853		24482	16424	15823	20382
EDTA (CAS# 60-00-4); (M+H)+			2878650	8789723	14700000	3503550	16400000
EDTA (CAS# 60-00-4); (M+NA)+			6229772	7395671	2863663	3621887	988701
ELAIDIC ACID (CAS# 112-79-8); (M+H)+	1577	4252	2960	3867	13672	5606	5397
ELAIDIC ACID (CAS# 112-79-8); (M+NA)+	13819	21645	15476	23474	14187	14107	27064
EPINEPHRINE (CAS# 51-43-4); (M+H)+					1513	1608	
EPINEPHRINE (CAS# 51-43-4); (M+H)+[-H2O]	34606	22815					
ESTRADIOL-17BETA (CAS# 50-28-2); (M+NA)+	3965				4729		2825
FRUCTOSE (CAS# 57-48-7); (M+NA)+	335226	323947	15828	89345	56977	31292	104926
GLUCOSE (CAS# 50-99-7); (M+NA)+	335226	323947	15828	30108	42545	51511	85808
GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O]	23088	13462					
GLUTAMINE (CAS# 56-85-9); (M+NA)+		3327					
GLUTARATE (CAS# 110-94-1); (M+NA)+[-H2O]							2192
GLUTATHIONE (CAS# 27025-41-8); (M+H)+	3321	2505	5213	13866	5706	3978	5645
GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2	5479	4460					
GLYCERALDEHYDE (CAS# 367-47-5); (2M+NA)+[-H2O]					36332		
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+					3322		
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+[-H2O]	2503	3675					
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+	2655	1567			31018		8820
GLYCOCHOLATE (CAS# 475-31-0); (2M+NA)+							5222
GLYCOCHOLATE (CAS# 475-31-0); (M+H)+							8233
GLYCOCHOLATE (CAS# 475-31-0); (M+H)+[-H2O]					23118	23609	36551
GLYCOCHOLATE (CAS# 475-31-0); (M+NA)+	1318431	1215479	1153526	2004304	1110482	1649549	196290
GUAIFENESIN (CAS# 93-14-1); (M+NA)+				219016	149290		
GUANINE (CAS# 73-40-5); (M+H)+	104649	80571	69809	47826	42288	36898	56552
GUANINE (CAS# 73-40-5); (M+NA)+		4796					
GUANOSINE (CAS# 118-00-3); (M+H)+		8092					
HIPPURATE (CAS# 495-69-2); (M+H)+			122918	201954			148597
HIPPURATE (CAS# 495-69-2); (M+NA)+	154350	137122	626198	1046781	515913		729623
HISTAMINE (CAS# 51-45-6); (M+H)+		1629	2867	3346	2337		
HOMOGENTISATE (CAS# 451-13-8); (M+H)+	157073	153076					
HOMOGENTISATE (CAS# 451-13-8); (M+NA)+		5822					
HOMOVANILLATE (CAS# 306-08-1); (M+H)+	13609						
HYODEOXYCHOLATE (CAS# 83-49-8); (M+NA)+					71620		9941
INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+		92844	11256	547710	21498	2769	1026705
INDOLE-3-ACETATE (CAS# 87-51-4); (M+H)+	9318	8352	19312	28970	14384		9282
INDOLE-3-ACETATE (CAS# 87-51-4); (M+NA)+		6235	20102	28815	13499	13164	
INDOLE-3-ETHANOL (CAS# 526-55-6); (M+H)+	6804	7915		12606			
INOSINE (CAS# 58-63-9); (M+H)+		28625					
INOSINE (CAS# 58-63-9); (M+NA)+	21736	92845	8893	9263			28476
ISOLEUCINE (CAS# 73-32-5); (M+H)+	3954459	3341434	16900000	18300000	22500000	22800000	21800000
ISOLEUCINE (CAS# 73-32-5); (M+NA)+	104047	29497		68741	129695	131377	70970
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+	10915	14555	24211	32201		22431	
KYNURENINE (CAS# 343-65-7); (M+H)+	111522	46518	387238	582192	106812	322693	244439
KYNURENINE (CAS# 343-65-7); (M+NA)+	11121	16653	60213	90959			36994
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O]					18812	33867	
L-ARGININE (CAS# 74-79-3); (M+H)+		67919					
L-CARNITINE (CAS# 541-15-1); (M+H)+	1267935	1407197	2115670	90243	220813	156114	2521939
L-ORNITHINE (CAS# 70-26-8); (M+H)+	2707	2094	1280	1393			1956
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+	395901	424201	489078	812624	609161	542819	647624
LANOSTEROL (CAS# 79-63-0); (M+NA)+	44536		54182	77070			
LEUCINE (CAS# 328-39-2); (M+H)+	3954459	3341434	16900000	18300000	22500000	22800000	21800000
LEUCINE (CAS# 328-39-2); (M+NA)+	104047	29497		59492	129695	138481	70506
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O]				5540			1330
LEVORPHANOL (CAS# 77-07-6); (M+H)+						4697	
LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+	4150			2409	6754		
LYSINE (CAS# 56-87-1); (M+H)+	26106	20056	6332	8776	4473	2185	7146
LYSINE (CAS# 56-87-1); (M+NA)+	3111	2371		1658			
MELATONIN (CAS# 73-31-4); (M+NA)+					10852	6299	
METHIONINE (CAS# 63-68-3); (M+H)+	2101114	1645129	1550345	982188	910348	765365	1215885
METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+	52025	35541	32163	44981	27373	51329	39035
METHYLMALONATE (CAS# 516-05-2); (M+NA)+						1288	
MEVALONIC ACID (CAS# 674-26-0); (M+NA)+							2412
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+H)+[-H2O]	1977			4056			
MYO-INOSITOL (CAS# 87-89-8); (M+NA)+	40944	65036	15828	32496	42655	1874	104926
N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+	1826		1290	4980			
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)+	4900	2793				11042	
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+		5885					10604
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O]	26824	16823	18355	13144	16493		
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+			13194	6486	10005	13113	3671
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+				2057			
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+NA)+	4185	3249		8322	3382	1189	3929
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+	2112	1485		2796	31225	33105	5930
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+			35712	61612	333782	355325	
N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+			12854	7814	6861		
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (2M+H)+							1202
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+		9774		12407			10776
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+	36102	13811	11615	18944	31608		12132
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+		47893	222459	170474	36181	99647	72412
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+[-H2O]							3246
N-METHYLANILINE (CAS# 100-61-8); (M+H)+				1934			1021
N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+				40984	29319	134762	24495
NICOTINAMIDE (CAS# 98-92-0); (M+H)+	255408	184529	292824	321445	14083	134682	249032
NICOTINATE (CAS# 59-67-6); (M+H)+	1608					3060	
NORADRENALINE (CAS# 51-41-2); (M+H)+[-H2O]	9857	9313	3568		3536		3573
NORLEUCINE (CAS# 327-57-1); (M+H)+	12100000	10100000	16900000	18300000	22500000	22800000	21800000
NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O]	2126845	2177919	2421484	2338898	2125628	2623107	2403508
NORVALINE (CAS# 6600-40-4); (M+H)+	5426971	1876999	1680482	2253976	2878119	3353959	4037558
NORVALINE (CAS# 6600-40-4); M+[-CO2H]	904237	750573	680901	505536	1281894	1436026	1098653
O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+	3306590	2935720	4579804	9448090	12000000	9710513	5012174
OLEIC ACID (CAS# 112-80-1); (M+NA)+	56397	73168	73889	70181	68669	66985	73009
OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+				1418	7161		
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2	5479	4460					
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+	3321	2505	5213	13866	5706	3978	5645
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+	31700	23317	22620	42271	83992	40057	29870
PANTOTHENATE (CAS# 79-83-4); (M+H)+	245630	133946	252497	698758	455699	307316	192805
PANTOTHENATE (CAS# 79-83-4); (M+NA)+	565354	305556	659034	1886705	1328823	898648	513897
PARAXANTHINE (CAS# 611-59-6); (M+NA)+	22492	35668		143607	56416	191166	
PHENYLALANINE (CAS# 63-91-2); (M+H)+	1271824	1142216	2421484	884815	2125628	2623107	1187635
PHENYLALANINE (CAS# 63-91-2); (M+NA)+		34890	78665	21534	43323	72308	38023
PHENYLEPHRINE (CAS# 59-42-7); (M+H)+		21352	28610	33177	5641		
PHENYLETHANOLAMINE (CAS# 7568-93-6); (M+H)+		28121	35544	47300	26212	28371	34194
PHTHALATE (CAS# 88-99-3); (M+H)+		10959		23035	15730		
PHTHALATE (CAS# 88-99-3); (M+NA)+					2949		1428
PICOLINIC ACID (CAS# 98-98-6); (M+H)+	1608					2928	
PIPECOLATE (CAS# 535-75-1); (M+H)+	8510	7005	173259	3527			
PIPECOLATE (CAS# 535-75-1); (M+NA)+	9857	10328	3568		2824	1654	2288
PROLINE (CAS# 147-85-3); (M+H)+	321252	220698		135366	100569	115905	
PROLINE (CAS# 147-85-3); (M+NA)+					3790		
PURINE (CAS# 120-73-0); (M+H)+	1718227	312034	1132227	644010	860234	869896	172923
PURINE (CAS# 120-73-0); (M+NA)+	130637		9950	61666	14233	39877	
PYRIDOXAL (CAS# 66-72-8); (M+H)+	89945	40514	32865	1001	19561	3257	
PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (2M+H)+			6834	2681	6023	2163	5880
QUINOLIN-2-OL (CAS# 59-31-4); (M+H)+	41629	42453	40686	41455	40180	98102	42891
QUINOLIN-2-OL (CAS# 59-31-4); (M+NA)+	87326	100453	89216	79346	91377	222363	93866
RAFFINOSE (CAS# 512-69-6); (M+NA)+	1094						
RIBOFLAVIN (CAS# 83-88-5); (M+NA)+			1554			1698	3937
RIBOSE (CAS# 50-69-1); (M+NA)+	91529	53339	15715	16551	5147	11468	3071
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+	4921	5030	8413	20633	24190		25103
SARCOSINE (CAS# 107-97-1); (M+H)+	23144	16907		18630		3064	18530
SERINE (CAS# 56-45-1); (M+H)+	9491		6749				2142
SEROTONIN (CAS# 50-67-9); (M+H)+	24723	46007	109915	248604	109165		460477
SHIKIMATE (CAS# 138-59-0); (M+H)+[-H2O]					2289		
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+	55073	34931	151031	58236			127970
SPERMIDINE (CAS# 124-20-9); (M+H)+	275523	408160	15571	31318	13348	10751	32038
SQUALENE (CAS# 111-02-4); (M+K)+							2266
SUBERIC ACID (CAS# 505-48-6); (M+NA)+	32851	3695		35740	34698		17603
TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+NA)+				1193	7830		
TAUROCHOLATE (CAS# 81-24-3); (M+NA)+			16072	3764			
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+						17179	
THEOBROMINE (CAS# 83-67-0); (M+NA)+			60061	185052	62696	438555	8137
THEOPHYLLINE (CAS# 58-55-9); (M+NA)+		35431	39338	6490	54595	188766	
THIAMIN (CAS# 59-43-8); M+		4139		1686			1469
THREONINE (CAS# 72-19-5); (M+H)+[-H2O]	20967	10733	16234		18812	33867	15221
THYMIDINE (CAS# 50-89-5); (M+NA)+	79496	90608	180555	298290	137418	128912	231802
TRIBUTYRIN (CAS# 60-01-5); (M+NA)+					1097		
TRIMETHYLAMINE (CAS# 75-50-3); (M+H)+							8366
TRYPTOPHAN (CAS# 73-22-3); (M+H)+	3214410	3067418	6082708	9096288		2342910	5822378
TRYPTOPHAN (CAS# 73-22-3); (M+NA)+	1266582	1252679	2419495	3068789	954192	988533	2298725
TRYPTOPHANAMIDE (CAS# 20696-57-5); (M+H)+					15058		
TYROSINE (CAS# 60-18-4); (M+H)+	6617918	5656840	4145751	6115757	3318478	2771796	7814663
TYROSINE (CAS# 60-18-4); (M+NA)+	125563						105774
URATE (CAS# 69-93-2); (M+H)+	26506	17255	9852	16611	12762	2559	16433
URIDINE (CAS# 58-96-8); (M+NA)+		20066		13342	3557	2743	
UROCANATE (CAS# 104-98-3); (M+H)+	190681	198730	50740	19837	29793	67589	
URSODIOL (CAS# 128-13-2); (M+NA)+	15435	34309		31684	628716	158007	44720
VALINE (CAS# 72-18-4); (M+H)+	5425645	1873729	868360	2249151	2865656	3346876	4037558
VALINE (CAS# 72-18-4); (M+NA)+	277144	152137	6856	14439	21981	25716	14764
XANTHOSINE (CAS# 146-80-5); (M+H)+	1098						
XANTHOSINE (CAS# 146-80-5); (M+NA)+	1813	2618	3889	7465	3334	2448	6323
ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+	7634183	7935675	8621918	12100000	9482262	8563657	9991339
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
(-)-COTININE (CAS# 486-56-6); (M+H)+	176.0951	1.841		854019
(-)-SALSOLINOL (CAS# 27740-96-1); (M+H)+	179.0936	1.318		7157331
1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+	101.0471	1.084		5460234
1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+	281.1146	3.064		27476
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+	356.2932	22.736		5283468
10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+NA)+	188.1396	13.26		6991989
11-DEOXYCORTISOL (CAS# 152-58-9); (M+H)+	346.2134	15.497		440707
16:0 LYSO PC (CAS# 17364-16-8); (M+H)+	495.3324	22.235		460602
16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+	495.3329	22.358		460602
16:0-18:0 PC (CAS# 59403-51-9); (M+H)+	761.5876	25.745		18631368
16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+	761.5977	25.749		18631368
18:0 LYSO-PE (CAS# 69747-55-3); (2M+NA)+	481.3184	22.602		9547068
18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+	481.3159	22.718		9547068
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+	267.0964	1.839		187790
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+NA)+	164.0691	0.729		439268
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M+NA)+	150.036	3.45		11427
2-HYDROXYBUTYRATE (CAS# ); (M+NA)+	104.0473	1.549		11266
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+H)+[-H2O]	146.0572	3.519		12046
2-METHYLMALEATE (CAS# 498-23-7); (M+H)+	130.0259	2.59		643798
2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O]	87.069	0.975		9023
20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+	551.3989	23.111		24779473
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+	814.6966	28.179		44260127
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+H)+	182.0565	3.909		9378
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA)+	182.0574	3.892		9378
3-AMINO-4-HYDROXYBENZOIC ACID (CAS# 1571-72-8); (M+H)+	153.0413	1.27		65083
3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O]	103.0635	1.827		64956
3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+H)+[-H2O]	172.0377	1.214		439774
3-DEHYDROXYCARNITINE (CAS# 407-64-7); (M+H)+	145.1091	0.718		725
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+NA)+	162.0535	1.524		1662
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O]	122.0369	4.893		101
3-HYDROXYBENZYL ALCOHOL (CAS# 620-24-6); (M+H)+	124.0525	5.372		102
3-METHOXYTYROSINE (CAS# 4214-13-5); (M+H)+	211.0854	2.071		9307
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+H)+[-H2O]	146.0572	3.523		12284
3-METHYL-2-BUTENAL (CAS# 107-86-8); (M+NA)+	84.058	2.581		61020
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+	160.0732	5.787		12292
3-METHYLXANTHINE (CAS# 1076-22-8); (M+H)+	166.0483	2.328		70639
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+	145.0743	1.949		18189
4-GUANIDINOBUTANOATE (CAS# 463-00-3 ); (M+H)+	145.0863	0.909		500
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M+H)+	189.0439	5.032		3845
4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4); (M+H)+[-H2O]	184.0733	2.584		688030
4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M+H)+	152.0462	4.743		127
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+	130.0639	4.791		70
4-METHYLCATECHOL (CAS# 452-86-8); (M+H)+	124.0513	2.411		9958
4-PYRIDOXATE (CAS# 82-82-6); (M+H)+	183.0514	1.954		6723
4-PYRIDOXATE (CAS# 82-82-6); (M+H)+[-H2O]	183.0544	1.951		6723
4-PYRIDOXATE (CAS# 82-82-6); (M+NA)+	183.0524	1.947		6723
4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M+H)+	173.0475	5.064		10243
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+	297.0919	4.561		439176
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+	297.0917	4.562		439176
5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+	117.0792	0.798		138
5-METHYLCYTOSINE (CAS# 554-01-8); (M+H)+	125.0597	0.782		65040
5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M+H)+	459.187	3.748		9825434
5-OXOPROLINE (CAS# 4042-36-8); (M+H)+	129.043	1.218		7405
5-VALEROLACTONE (CAS# 542-28-9); (M+H)+	100.0521	2.155		10953
5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O]	386.3548	24.629		65728
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+	160.0732	5.789		385
ABRINE (CAS# 526-31-8); (M+H)+	218.1046	3.615		160511
ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+NA)+	151.063	3.076		1983
ACETOACETATE (CAS# 541-50-4); (M+H)+	102.0313	2.584		96
ADENINE (CAS# 73-24-5); (M+H)+	135.0541	0.926		190
ADENOSINE (CAS# 58-61-7); (M+H)+	267.0964	1.839		60961
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (2M+H)+	347.0631	1.241		6083
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+	347.0604	0.99		6083
AHBA (CAS# 76045-71-1); (M+H)+	153.0413	1.27		127115
ALANINE (CAS# 56-41-7); (M+H)+	89.0478	1.044		5950
ALLOSE (CAS# 2595-97-3); (M+NA)+[-H2O]	180.0635	1.524		439507
ALPHA-TOCOPHEROL (CAS# 59-02-9); (M+H)+	430.3796	24.517		14985
ANTHRANILATE (CAS# 118-92-3); (M+H)+	137.0472	4.973		227
AZELAIC ACID (CAS# 123-99-9); (M+NA)+	188.1058	10.851		2266
BENZYLAMINE (CAS# 100-46-9); (M+H)+	107.0726	1.969		7504
BETA-ALANINE (CAS# 107-95-9); (M+H)+	89.0478	0.878		239
BETAINE (CAS# 107-43-7); (M+H)+	117.0792	0.761		247
BETAINE (CAS# 107-43-7); (M+NA)+	117.0789	0.683		247
BILIRUBIN (CAS# 635-65-4); (M+H)+[-H2O]	584.269	11.814		5280352
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+H)+	390.2787	23.135		8343
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+	390.2776	23.136		8343
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+H)+	643.5012	23.488		46891735
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+NA)+	643.4967	23.205		46891735
CAFFEINE (CAS# 58-08-2); (M+NA)+	194.0811	5.718		2519
CATECHOL (CAS# 120-80-9); (M+H)+	110.0365	3.089		289
CHOLATE (CAS# 81-25-4); (2M+H)+	408.2878	20.407		221493
CHOLATE (CAS# 81-25-4); (2M+H)+[-H2O]	408.2872	20.408		221493
CHOLATE (CAS# 81-25-4); (2M+NA)+	408.2877	20.408		221493
CHOLATE (CAS# 81-25-4); (M+NA)+	408.2879	20.413		221493
CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O]	386.3548	24.629		5997
CHOLINE (CAS# 62-49-7); M+	104.1078	0.69		305
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+	183.0662	0.913		1014
CIS-VACCENIC ACID (CAS# 506-17-2); (M+H)+	282.2555	22.96		5282761
CIS-VACCENIC ACID (CAS# 506-17-2); (M+K)+	282.2578	22.757		5282761
CIS-ZEATIN (CAS# 1637-39-4); (M+H)+	219.1121	3.97		688597
CITRAMALATE (CAS# 2306-22-1); (M+H)+	148.0371	1.658		441696
CITRATE (CAS# 77-92-9); (M+NA)+	192.0269	1.05		311
CITRULLINE (CAS# 372-75-8); (M+NA)+	175.0957	0.678		9750
CORTICOSTERONE (CAS# 50-22-6); (M+H)+	346.2134	15.497		5753
CREATINE (CAS# 57-00-1); (M+H)+	131.0693	0.792		586
CYTIDINE (CAS# 65-46-3); (2M+H)+	243.0863	0.902		6175
CYTIDINE (CAS# 65-46-3); (M+H)+	243.0866	0.901		6175
CYTOSINE (CAS# 71-30-7); (M+H)+	111.0437	0.761		597
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+NA)+	150.0521	0.997		66308
D-ORNITHINE (CAS# 348-66-3); (M+H)+	132.0903	0.569		6262
DEBRISOQUIN (CAS# 581-88-4); (M+H)+	175.1103	5.073		2966
DECANOATE (CAS# 334-48-5); (2M+NA)+	172.1448	22.856		2969
DEOXYCHOLIC ACID (CAS# 83-44-3); (2M+NA)+	392.2918	21.745		222528
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+H)+	392.2951	21.279		222528
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+	392.2921	21.745		222528
DEOXYCYTIDINE (CAS# 951-77-9); (2M+H)+	227.0912	1.011		13711
DEOXYCYTIDINE (CAS# 951-77-9); (2M+NA)+	227.0902	0.83		13711
DEOXYCYTIDINE (CAS# 951-77-9); (M+NA)+	227.0906	1.003		13711
DESMOSTEROL (CAS# 313-04-2); (M+H)+[-H2O]	384.337	24.176		439577
DGMP (CAS# 902-04-5); (M+H)+	347.0604	1.026		6994968
DI-TERT-BUTYL DICARBONATE (CAS# 24424-99-5); (M+NA)+	218.1151	5.399		90495
DIMETHYL MALEATE (CAS# 624-48-6); (M+NA)+	144.0434	4.846		5271565
EDTA (CAS# 60-00-4); (M+H)+	292.0909	1.136		6049
EDTA (CAS# 60-00-4); (M+NA)+	292.0909	1.245		6049
ELAIDIC ACID (CAS# 112-79-8); (M+H)+	282.2555	22.96		637517
ELAIDIC ACID (CAS# 112-79-8); (M+NA)+	282.2568	22.799		637517
EPINEPHRINE (CAS# 51-43-4); (M+H)+	183.0879	0.672		5816
EPINEPHRINE (CAS# 51-43-4); (M+H)+[-H2O]	183.0879	0.836		5816
ESTRADIOL-17BETA (CAS# 50-28-2); (M+NA)+	272.1803	16.542		5757
FRUCTOSE (CAS# 57-48-7); (M+NA)+	180.0641	0.827		5984
GLUCOSE (CAS# 50-99-7); (M+NA)+	180.0634	0.711		5793
GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O]	147.0527	0.898		33032
GLUTAMINE (CAS# 56-85-9); (M+NA)+	146.0693	0.652		5961
GLUTARATE (CAS# 110-94-1); (M+NA)+[-H2O]	132.0422	2.358		743
GLUTATHIONE (CAS# 27025-41-8); (M+H)+	612.1505	1.402		124886
GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2	612.149	1.418		124886
GLYCERALDEHYDE (CAS# 367-47-5); (2M+NA)+[-H2O]	90.0318	1.524		79014
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+	449.3097	20.733		9548796
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+[-H2O]	449.3112	20.521		9548796
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+	449.3134	20.425		9548796
GLYCOCHOLATE (CAS# 475-31-0); (2M+NA)+	465.3091	18.924		10140
GLYCOCHOLATE (CAS# 475-31-0); (M+H)+	465.305	18.924		10140
GLYCOCHOLATE (CAS# 475-31-0); (M+H)+[-H2O]	465.3058	18.929		10140
GLYCOCHOLATE (CAS# 475-31-0); (M+NA)+	465.3113	18.53		10140
GUAIFENESIN (CAS# 93-14-1); (M+NA)+	198.091	7.777		3516
GUANINE (CAS# 73-40-5); (M+H)+	151.0499	1.034		764
GUANINE (CAS# 73-40-5); (M+NA)+	151.05	1.059		764
GUANOSINE (CAS# 118-00-3); (M+H)+	283.0924	1.706		6802
HIPPURATE (CAS# 495-69-2); (M+H)+	179.0599	4.891		464
HIPPURATE (CAS# 495-69-2); (M+NA)+	179.0587	4.891		464
HISTAMINE (CAS# 51-45-6); (M+H)+	111.0801	0.556		774
HOMOGENTISATE (CAS# 451-13-8); (M+H)+	168.0407	2.28		780
HOMOGENTISATE (CAS# 451-13-8); (M+NA)+	168.0407	2.215		780
HOMOVANILLATE (CAS# 306-08-1); (M+H)+	182.0569	5.768		1738
HYODEOXYCHOLATE (CAS# 83-49-8); (M+NA)+	392.2907	20.206		5283820
INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+	159.0695	2.438		800
INDOLE-3-ACETATE (CAS# 87-51-4); (M+H)+	175.063	8.512		802
INDOLE-3-ACETATE (CAS# 87-51-4); (M+NA)+	175.0637	8.513		802
INDOLE-3-ETHANOL (CAS# 526-55-6); (M+H)+	161.0826	8.655		10685
INOSINE (CAS# 58-63-9); (M+H)+	268.0803	1.714		6021
INOSINE (CAS# 58-63-9); (M+NA)+	268.0824	1.862		6021
ISOLEUCINE (CAS# 73-32-5); (M+H)+	131.0946	1.644		6306
ISOLEUCINE (CAS# 73-32-5); (M+NA)+	131.094	1.584		6306
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+	210.1267	13.28		5281166
KYNURENINE (CAS# 343-65-7); (M+H)+	208.0847	2.201		161166
KYNURENINE (CAS# 343-65-7); (M+NA)+	208.0852	2.273		161166
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O]	119.0585	0.869		99289
L-ARGININE (CAS# 74-79-3); (M+H)+	174.1106	0.785		6322
L-CARNITINE (CAS# 541-15-1); (M+H)+	161.1051	0.755		10917
L-ORNITHINE (CAS# 70-26-8); (M+H)+	132.0903	0.569		6262
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+	206.0853	3.715		16217285
LANOSTEROL (CAS# 79-63-0); (M+NA)+	426.3846	23.967		246983
LEUCINE (CAS# 328-39-2); (M+H)+	131.0946	1.644		6106
LEUCINE (CAS# 328-39-2); (M+NA)+	131.094	1.584		6106
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O]	336.2272	20.833		5280492
LEVORPHANOL (CAS# 77-07-6); (M+H)+	257.1763	7.425		5359272
LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+	376.2983	22.323		9903
LYSINE (CAS# 56-87-1); (M+H)+	146.1054	0.565		5962
LYSINE (CAS# 56-87-1); (M+NA)+	146.1049	0.584		5962
MELATONIN (CAS# 73-31-4); (M+NA)+	232.1224	8.689		896
METHIONINE (CAS# 63-68-3); (M+H)+	149.0511	1.038		6137
METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+	224.141	16.046		5281929
METHYLMALONATE (CAS# 516-05-2); (M+NA)+	118.0256	1.284		487
MEVALONIC ACID (CAS# 674-26-0); (M+NA)+	148.0731	1.794		439230
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+H)+[-H2O]	146.0587	3.52		73917
MYO-INOSITOL (CAS# 87-89-8); (M+NA)+	180.0634	0.663		892
N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+	169.0853	0.833		64969
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)+	189.0623	1.346		185
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+	191.0631	4.141		448580
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O]	147.0533	1.012		65249
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+	131.058	1.437		88064
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+	175.0471	1.023		65065
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+NA)+	175.0489	1.023		65065
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+	173.1057	7.248		75619
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+	173.1054	7.286		75619
N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+	188.1145	0.96		92907
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (2M+H)+	127.0989	8.201		13017
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+	127.0995	8.048		13017
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+	127.0996	8.004		13017
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+	161.0691	1.953		439377
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+[-H2O]	161.0697	1.969		439377
N-METHYLANILINE (CAS# 100-61-8); (M+H)+	107.0726	1.969		7515
N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+	137.0468	0.776		5570
NICOTINAMIDE (CAS# 98-92-0); (M+H)+	122.0475	1.122		936
NICOTINATE (CAS# 59-67-6); (M+H)+	123.0324	1.016		938
NORADRENALINE (CAS# 51-41-2); (M+H)+[-H2O]	169.0723	0.895		951
NORLEUCINE (CAS# 327-57-1); (M+H)+	131.0946	1.662		21236
NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O]	183.0885	2.626		688100
NORVALINE (CAS# 6600-40-4); (M+H)+	117.0792	0.931		65098
NORVALINE (CAS# 6600-40-4); M+[-CO2H]	117.0798	0.934		65098
O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+	203.1158	0.99		18230
OLEIC ACID (CAS# 112-80-1); (M+NA)+	282.2557	22.585		445639
OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+	289.1269	1.307		7018721
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2	612.149	1.418		65359
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+	612.1505	1.402		65359
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+	399.334	21.449		11953816
PANTOTHENATE (CAS# 79-83-4); (M+H)+	219.1108	3.325		6613
PANTOTHENATE (CAS# 79-83-4); (M+NA)+	219.1107	3.326		6613
PARAXANTHINE (CAS# 611-59-6); (M+NA)+	180.0648	4.373		4687
PHENYLALANINE (CAS# 63-91-2); (M+H)+	165.0776	2.561		6140
PHENYLALANINE (CAS# 63-91-2); (M+NA)+	165.0779	2.571		6140
PHENYLEPHRINE (CAS# 59-42-7); (M+H)+	167.0935	1.063		6041
PHENYLETHANOLAMINE (CAS# 7568-93-6); (M+H)+	137.0835	1.729		1000
PHTHALATE (CAS# 88-99-3); (M+H)+	166.0255	4.85		1017
PHTHALATE (CAS# 88-99-3); (M+NA)+	166.0265	4.898		1017
PICOLINIC ACID (CAS# 98-98-6); (M+H)+	123.0324	1.016		1018
PIPECOLATE (CAS# 535-75-1); (M+H)+	129.079	0.699		849
PIPECOLATE (CAS# 535-75-1); (M+NA)+	129.0798	0.9		849
PROLINE (CAS# 147-85-3); (M+H)+	115.0632	0.784		145742
PROLINE (CAS# 147-85-3); (M+NA)+	115.0642	0.781		145742
PURINE (CAS# 120-73-0); (M+H)+	120.0431	1.342		1044
PURINE (CAS# 120-73-0); (M+NA)+	120.0434	1.279		1044
PYRIDOXAL (CAS# 66-72-8); (M+H)+	167.0569	1.282		1050
PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (2M+H)+	247.0267	1.044		1051
QUINOLIN-2-OL (CAS# 59-31-4); (M+H)+	145.0527	7.871		6038
QUINOLIN-2-OL (CAS# 59-31-4); (M+NA)+	145.053	7.885		6038
RAFFINOSE (CAS# 512-69-6); (M+NA)+	504.1719	0.739		439242
RIBOFLAVIN (CAS# 83-88-5); (M+NA)+	376.1408	7.712		493570
RIBOSE (CAS# 50-69-1); (M+NA)+	150.0521	0.997		5779
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+	384.1216	1.579		439155
SARCOSINE (CAS# 107-97-1); (M+H)+	89.0478	0.878		1088
SERINE (CAS# 56-45-1); (M+H)+	105.0416	1.009		617
SEROTONIN (CAS# 50-67-9); (M+H)+	176.0951	1.841		5202
SHIKIMATE (CAS# 138-59-0); (M+H)+[-H2O]	174.0534	1.164		8742
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+	257.1027	0.861		439285
SPERMIDINE (CAS# 124-20-9); (M+H)+	145.1576	0.527		1102
SQUALENE (CAS# 111-02-4); (M+K)+	410.3941	24.644		5280370
SUBERIC ACID (CAS# 505-48-6); (M+NA)+	174.0909	8.343		10457
TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+NA)+	499.2969	20.143		387316
TAUROCHOLATE (CAS# 81-24-3); (M+NA)+	515.2938	18.251		6675
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+	483.3051	21.713		439763
THEOBROMINE (CAS# 83-67-0); (M+NA)+	180.0638	3.53		5429
THEOPHYLLINE (CAS# 58-55-9); (M+NA)+	180.0648	4.407		2153
THIAMIN (CAS# 59-43-8); M+	265.1118	0.808		1130
THREONINE (CAS# 72-19-5); (M+H)+[-H2O]	119.0582	0.944		6288
THYMIDINE (CAS# 50-89-5); (M+NA)+	242.0904	2.815		5789
TRIBUTYRIN (CAS# 60-01-5); (M+NA)+	302.1732	19.553		6050
TRIMETHYLAMINE (CAS# 75-50-3); (M+H)+	59.074	0.848		1146
TRYPTOPHAN (CAS# 73-22-3); (M+H)+	204.0887	3.714		6305
TRYPTOPHAN (CAS# 73-22-3); (M+NA)+	204.0897	3.716		6305
TRYPTOPHANAMIDE (CAS# 20696-57-5); (M+H)+	203.1045	2.57		439356
TYROSINE (CAS# 60-18-4); (M+H)+	181.074	1.371		6057
TYROSINE (CAS# 60-18-4); (M+NA)+	181.0741	1.382		6057
URATE (CAS# 69-93-2); (M+H)+	168.0294	1.07		1175
URIDINE (CAS# 58-96-8); (M+NA)+	244.0674	1.404		6029
UROCANATE (CAS# 104-98-3); (M+H)+	138.0435	0.992		736715
URSODIOL (CAS# 128-13-2); (M+NA)+	392.2921	21.745		31401
VALINE (CAS# 72-18-4); (M+H)+	117.0792	0.923		6287
VALINE (CAS# 72-18-4); (M+NA)+	117.079	0.666		6287
XANTHOSINE (CAS# 146-80-5); (M+H)+	284.0769	2.337		64959
XANTHOSINE (CAS# 146-80-5); (M+NA)+	284.076	2.342		64959
ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+	219.1121	3.97		449093
METABOLITES_END
#END