#METABOLOMICS WORKBENCH araskind_20170619_183842 DATATRACK_ID:1060 STUDY_ID:ST000756 ANALYSIS_ID:AN001186 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                      	NEGATIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	peak area
MS_METABOLITE_DATA_START
Samples	S00016981	S00016982	S00016983	S00016984	S00016985	S00016986	S00016987	S00016988	S00016989
Factors	Days post-STZ:-	Days post-STZ:-	Days post-STZ:-	Days post-STZ:3	Days post-STZ:3	Days post-STZ:3	Days post-STZ:30	Days post-STZ:30	Days post-STZ:30
(S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M-H)-				4850					
(S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)-	948025	701702	760863	1379564	2442746	1682606	2656435	1493787	1693341
(S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)-	1639	3028							
1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)-	1308	2454						16774	9300
1-METHYLURIC ACID (CAS# 708-79-2); (M-H)-	8392						36039		
10-HYDROXYDECANOATE (CAS# 1679-53-4); (M-H)-				7260	5243				
11-DEOXYCORTISOL (CAS# 152-58-9); (M+CL)-	64028	30468	49289	128764	110256	82642	134049	70699	65440
11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)-	289159	139176	219692	752164	607028	360433	598419	323325	293951
16:0 LYSO PC (CAS# 17364-16-8); (M+CL)-	30555	23009	28275	23945	23908	29140	30606	21538	25978
16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)-	1028363	718274	958230	932691	765810	1134643	956838	758908	849085
16:0-18:0 PC (CAS# 59403-51-9); (M+CL)-			3440	6223					6209
18:0 LYSO-PE (CAS# 69747-55-3); (M-H)-	94963	41889	67240	61094	58123	113584	132645	152637	58817
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M-H)-								5120	
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)-		218107	215636						
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+HCOO)-		23639				1981			
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)-	106626	91067	47469	229210	283185	82599	1931696	1481254	278022
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M-H)-	8249		1336				18879	33686	
2-HYDROXYBUTYRATE (CAS# ); (M-H)-	36331	49359	33197	149911	145015	59641	288660		55128
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)-	76430	33523	31002	78229	79387	54539	174568	183546	52681
2-METHYLMALEATE (CAS# 498-23-7); (M-H)-	65484	19941	34361	26360	84689	76678	25247	19870	24041
2-OXOADIPATE (CAS# 3184-35-8); (M-H)-	46386			21816					
20:0 LYSO PC (CAS# 108341-80-6); (M+CL)-						1287			
20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)-	15505		12388	16367	13231	14873	11155	15832	15667
3-(2-HYDROXYPHENYL)PROPANOATE (CAS# 495-78-3); (M-H)-			21781		15901	32057	13204		14740
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)-	122098	114486	58766	64612	69243	535211	81371	204040	90119
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)-	192729	86081		261170	342977	387314	1527313	874176	506944
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M-H)-	61754			14625	10865	22148	33929	26828	15059
3-HYDROXYBENZOATE (CAS# 99-06-9); (M-H)-	6387	2688	3481	2898	3195	7443	6509	5363	
3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)-	1348			2055			1428		
3-HYDROXYPYRUVIC ACID (CAS# 1113-60-6); (M-H)-	43720	49891	18384	10440		27551	27170	37730	26330
3-METHOXYTYROSINE (CAS# 4214-13-5); (M-H)-	1911				3559	4602			
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)-	80939	32956	30774	78229	79387	54539	171791	189309	52681
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)-	36551	11458	21299	9583	28016	49960	36390	50473	7773
3-NITRO-L-TYROSINE (CAS# 621-44-3); (M-H)-	2806					52731			
3-PHOSPHOGLYCERATE (CAS# ); (M-H)-					1147				
3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+CL)-[-H2O]	6661						3740		
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)-	24207	10837	15573						
4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)-	1363								
4-COUMARATE (CAS# 501-98-4); (M-H)-	19829	2999	16072	4720	5995	25046	6975	50050	4225
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M-H)-	7461	8195			10609	14764			
4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M-H)-	61754			16002	10865	22148	33929	26828	15883
4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)-	15485	5057	3441	4614	5342	3925	14280	22830	4779
4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M-H)-			1646	2043	2214	5760	6203		
4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)-	1699390	1008109	1693179	1910924	3468367	3077080	3399897	2056420	2754925
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)-	1699246	1007878	1692968	1910795	3467628	3077080	3399566	2056392	2754611
4-NITROCATECHOL (CAS# 3316-09-4); (M-H)-	32294						34479	12011	
4-NITROPHENOL (CAS# 100-02-7); (M-H)-	115342	15422	16668	21778	21158	30241	96430	97550	19886
4-PYRIDOXATE (CAS# 82-82-6); (M-H)-	125173	138987	823433	206256	467129	1083372	228075	445994	402740
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)-	2127	3108	6099	7084	4205	13587	6025		7702
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)-	1924	1122	3449	4105	2609	7806	5565		
5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)-	2110		8100	7581		9990			11786
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)-		1500	18553		12957	55590	9293		27028
5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M-H)-		8136							
5-OXOPROLINE (CAS# 4042-36-8); (M-H)-		689461							
5-VALEROLACTONE (CAS# 542-28-9); (M+HCOO)-	27334	5343	24705	96044	129836	187319	366474		39375
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)-	36551	11458	21299	9583	28016	49960	38651	50473	7773
ACETOACETATE (CAS# 541-50-4); (M-H)-	18551	23281	22916	27813	30689	23664	29620	25211	35042
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)-				164885	71854	80731	2154		86399
ADENOSINE 5'-PHOSPHOSULFATE (CAS# 485-84-7); (M-H)-			1007	6176	4001	2485	1529	2312	
ADIPIC ACID (CAS# 124-04-9 ); (M-H)-	80939	32956	30774	78229	79387	54539	171791	189309	52681
ALLANTOIN (CAS# 97-59-6); (M-H)-	198333	213602	82639		43353		116722	128714	78105
ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O]	192729	140396		261170	342977	387314	1527313	874176	506944
ALPHA-HYDROXYISOBUTYRIC ACID (CAS# 594-61-6); (M-H)-	36331	49359	33197	149911	145015	59641	288660		55128
ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M-H)-		253997	110869	108933	129286			160573	
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)-	64114	74322	80080		78339	79020	136479	103592	
ARACHIDIC ACID (CAS# 506-30-9); (M-H)-								2049	
ARACHIDONATE (CAS# 506-32-1); (M-H)-	843271	855508	903684	952802	737774	1388278	1308795	716684	1651848
AZELAIC ACID (CAS# 123-99-9); (M-H)-	133900	69385	73257	945821	513127		168521	212945	52629
BEHENIC ACID (CAS# 112-85-6); (M-H)-								1419	
BENZALDEHYDE (CAS# 100-52-7); (M+HCOO)-				2043	2214	5760	6203		
BENZOATE (CAS# 65-85-0); (M-H)-	61754			16002	9347	22148	33929	26828	14112
BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M-H)-	1437								
BETA-CAROTENE (CAS# 7235-40-7); (M-H)-				1511		1661			
BETA-MALTOSE (CAS# 69-79-4); (M+CL)-	76792	81598							
BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)-				1959		2318			
BIOTIN (CAS# 58-85-5); (M-H)-	8468	8330	3910		11038		34857		
BOC-LYS-OH (CAS# 13734-28-6); (M-H)-		1337				3092			
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+CL)-	8913		10817	11656			12768		
CATECHOL (CAS# 120-80-9); (M-H)-	7508	5597	54883		25585	67510	13874	54689	45684
CELLOBIOSE (CAS# 528-50-7); (M+CL)-	76792	81598							
CHOLATE (CAS# 81-25-4); (2M-H)-	109727	135201	11299	61155	1270618	839094	10600000	1478425	2164244
CHOLATE (CAS# 81-25-4); (M+CL)-	80681	86543	25096	59058	316640	250266	1765737	338318	427740
CHOLATE (CAS# 81-25-4); (M-H)-	1501420	1680419	466260	1113688	4685096	3855546	9566350	4932002	5746767
CINNAMIC ACID (CAS# 140-10-3); (M-H)-	1190								
CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)-	8016	4355	3393	9607	8629	3901	21395	11463	5476
CIS-ACONITATE (CAS# 585-84-2); (M-H)-		490358	2038979	2061108	2107636	2643315	2250010	2544889	1890835
CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)-	155931	236442	223522	569826	493671	233173	646727	370155	308224
CIS-ZEATIN (CAS# 1637-39-4); (M+CL)-	1882279	1929714	2317029	2362394	2512422	3207563	2583298	2433623	2604889
CIS-ZEATIN (CAS# 1637-39-4); (M-H)-	3326870	3652154	4052239	4121941	4713193	6301249	4333289	4239989	4845507
CITRAMALATE (CAS# 2306-22-1); (M-H)-	134041	72194	168927	117725	124124	318999	325671	297429	198560
CITRATE (CAS# 77-92-9); (M-H)-	3290394	1698698	12700000	13600000	13100000	17600000	14800000	14700000	13600000
CITRULLINE (CAS# 372-75-8); (M-H)-	139824	122705	110697	45594	61717	71273	120911	158679	114440
CORTICOSTERONE (CAS# 50-22-6); (M+CL)-	63636	30468	49020	128522	109407	82408	133561	70699	65346
CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)-	289410	138932	219990	752304	607317	360433	598521	323356	294151
CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)-	133900	69343	73257	945821	512667		168521	212945	53025
CYTIDINE (CAS# 65-46-3); (M+CL)-			4174						
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+CL)-				2471	2596				
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)-	388354	457483	98504	294571	40018	59504	261629	541924	81771
D-LYXOSE (CAS# 1114-34-7); (M+CL)-	5976	5551						4237	2490
D-LYXOSE (CAS# 1114-34-7); (M+HCOO)-	375263	457483	98504	294571		57962	261629	548578	81771
D-LYXOSE (CAS# 1114-34-7); (M-H)-	38345	36480	27539	40725	44729	48297	62234	12728	42107
D-ORNITHINE (CAS# 348-66-3); (M-H)-		44547	45180	17895	21873	24412	40967	44806	41575
D-PSICOSE (CAS# 551-68-8); (M+CL)-	22500000	23800000	14500000	16300000	20100000	21200000	25200000	26200000	22800000
D-TAGATOSE (CAS# 87-81-0); (M+CL)-	22500000	23800000	14500000	16300000	20100000	21200000	25200000	26100000	22800000
DECANOATE (CAS# 334-48-5); (M-H)-				1249					
DEHYDROASCORBATE (CAS# 490-83-5); (M+CL)-		71053					3537	3545	5100
DEHYDROASCORBATE (CAS# 490-83-5); (M+HCOO)-					4340	4613			
DEHYDROASCORBATE (CAS# 490-83-5); (M-H)-		58580	2231152	2114753	2153409	3708450	3675536	3651349	2214544
DEOXYADENOSINE (CAS# 16373-93-6); (M+CL)-		15160	16523	22324	27224	17242	49355	53701	18886
DEOXYCHOLIC ACID (CAS# 83-44-3); (2M-H)-		3474			11464	1824	283479	31761	20953
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+CL)-		3988				4606	84920	20973	5639
DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)-	93983	149955		52101	311865	123234	2182741	758218	208512
DEOXYCYTIDINE (CAS# 951-77-9); (M+CL)-	40559	51416	45842	18602	19875	87487	14434		30197
DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)-	12042		3282						2757
DEOXYURIDINE (CAS# 951-78-0); (M+CL)-	157753	123025	428395	300590		816445	229321	204828	643649
DEOXYURIDINE (CAS# 951-78-0); (M+HCOO)-	17487	17816	74387	61805					
DEOXYURIDINE (CAS# 951-78-0); (M-H)-	21410	20459	47128	30469	29550	77955	15833	19738	
DGMP (CAS# 902-04-5); (M-H)-				143302	71854	80731			86399
DIACETYL (CAS# 431-03-8); (M+HCOO)-	58995	34620		31449	68304	22260	62091	59877	38978
DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)-	326188	361659	375619	429780	332716	642985	1278689	558575	595034
DUMP (CAS# 964-26-1); (M-H)-	7755								
EDTA (CAS# 60-00-4); (M-H)-			7818126	11700000	18400000	66200000		1357648	8335097
ELAIDIC ACID (CAS# 112-79-8); (M-H)-	155931	236442	223522	569826	493671	233173	646727	370155	308224
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)-	906049	992592	1135206	1088575	1349623	2129298	1345083	1248320	1449935
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)-	7166199	7820948	8656325	8504066	10100000	15900000	9987653	9308424	10800000
ERUCIC ACID (CAS# 112-86-7); (M-H)-	1854		1396	1809	1503	1333	1642	1507	1578
ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M-H)-						36861			33278
ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)-	92881	62279	57006	14560	17762	69802		15336	26890
FRUCTOSE (CAS# 57-48-7); (M+CL)-	22500000	23800000	14500000	16300000	20100000	21200000	25200000	26100000	22800000
FRUCTOSE (CAS# 57-48-7); (M+HCOO)-	38734	28226	86670	310487	155787	174898	104081	105639	128198
FUMARATE (CAS# 110-17-8); (M-H)-	52416	35688	12797	23001	24665	22555	54372	38862	
GALACTARATE (CAS# 526-99-8); (M-H)-				9994			9944	15302	13423
GALACTURONIC ACID (CAS# 91510-62-2); (M-H)-		16761	3333	9478	8999				
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)-	58995	34620		32345	68304	22133	62091	59877	39008
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)-	64114	74322	80080		78415	79020	136479	103592	
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)-	15832	17508	21412	22198	33507	106571	31793	27052	36095
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)-	47199	51921	59135	54640	66692	105469	64672	63182	71782
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)-	654496	708837	790946	803702	964843	1565485	938733	879039	1016850
GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O]	158951	249890	13900000	12200000	12700000	20200000	21200000	20100000	15600000
GLUCARIC ACID (CAS# 87-73-0); (M-H)-				9994			9944	15302	13423
GLUCONIC ACID (CAS# 526-95-4); (M-H)-	388354	457483	98504	294571	40018	59504	261629	541924	81771
GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O]		81598							
GLUCOSE (CAS# 50-99-7); (2M+HCOO)-[-H2O]						2318			
GLUCOSE (CAS# 50-99-7); (M+CL)-	22500000	23800000	14500000	16300000	20100000	21200000	25200000	26100000	22800000
GLUCURONIC ACID (CAS# 6556-12-3); (M+CL)-							4588		
GLUCURONIC ACID (CAS# 6556-12-3); (M-H)-		16761	3333	7297	6395				
GLUTAMINE (CAS# 56-85-9); (M-H)-	353263		286990	98493	118410	221750	119020	134428	302280
GLUTARATE (CAS# 110-94-1); (M-H)-	58995	34620	40296	32345	68304	22133	62091	59877	39008
GLUTATHIONE (CAS# 27025-41-8); (M-H)-	8937	8211	10085	26156	8559	30457	9866	7006	8869
GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O]	192729	86081		261170	342977	387314	1527313	874176	506944
GLYCERATE (CAS# 473-81-4); (M-H)-	12851	6290	3075			6871	5436		
GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)-		9922							
GLYCINE (CAS# 56-40-6); (M-H)-			7035						
GLYCOCHOLATE (CAS# 475-31-0); (2M-H)-							15543	15537	
GLYCOCHOLATE (CAS# 475-31-0); (M-H)-	184964	172369	33003	49851	213575	297325	1290903	1297985	2059872
GLYOXYLATE (CAS# 298-12-4); (M-H)-								1413	
GUANINE (CAS# 73-40-5); (M-H)-			1815						
GUANOSINE (CAS# 118-00-3); (M+CL)-					1169				
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (2M-H)+			286287	223851	250579	245873	307873	283432	266518
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)-			4660		4170	6510		3367	
HEPTADECANOATE (CAS# 506-12-7); (M-H)-	5097	3767	3660	5033	5113	4684	14295	10373	5844
HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)-				1065					
HIPPURATE (CAS# 495-69-2); (M-H)-	589940	567639	2334621	339808	1030095	3826946	1819534	627988	2570254
HOMOVANILLATE (CAS# 306-08-1); (M-H)-				1576					
HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)-	1396226	331822	408524	399709	425216	385903	643691	323606	427689
HYPOTAURINE (CAS# 300-84-5); (M-H)-									1828
INDOLE-3-ACETATE (CAS# 87-51-4); (M-H)-	3710		5809		1923	9695	5478	4545	2844
INOSINE (CAS# 58-63-9); (M+CL)-		18211						24110	
INOSINE (CAS# 58-63-9); (M-H)-	22772	94540				15018			24324
INOSINE 5'-DIPHOSPHATE (CAS# 86-04-4); (M-H)-			192286	2504		216883	203998	179958	175272
ISOCITRATE (CAS# 320-77-4); (M-H)-	161450	248888	14200000	12500000	12900000	20300000	21200000	20100000	16900000
ISOLEUCINE (CAS# 73-32-5); (M-H)-	450001	329635	520234		512579	532116	476835	545458	470653
ITACONATE (CAS# 97-65-4); (M-H)-	65046	19941		26360	84689	76678			24041
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)-	24641		35521	59808	85832	134504	49677		59460
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)-	2305752	2431633	2762525	3337409	4023228	5312470	3217043	3284444	3506085
KYNURENINE (CAS# 343-65-7); (M-H)-			33982						
L-ARGININE (CAS# 74-79-3); (M-H)-		12284		12621			10024		
L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M-H)-		2104		2165				1935	
L-GULONATE (CAS# 6322-07-2); (M+CL)+[-H2O]				1110		2220		1333	
L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O]	21821		10747		8527	17108	50068	32171	16007
L-GULONATE (CAS# 6322-07-2); (M-H)-	375263	457483	98363	294571	39671	49549	261629	541924	81771
L-HISTIDINE (CAS# 71-00-1); (M-H)-	81130	30121	96525	39985	45400	73174	52383	54262	111840
L-METHIONINE SULFOXIMINE (CAS# 15985-39-4); (M-H)-		1201							
L-ORNITHINE (CAS# 70-26-8); (M-H)-		44547	45180	17895	21873	24412	40967	44806	41575
L-RHAMNOSE (CAS# 10030-85-0); (M+CL)-		220051	217087						
L-RHAMNOSE (CAS# 10030-85-0); (M+HCOO)-		23639				2971			
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)-	185189	206452	263464	232091	281254	497956	219430	205792	317460
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)-	194602	204725	228435	254175	271284	416437	259757	270128	292684
LACTOSE (CAS# 63-42-3); (M+CL)-	76792	81598							
LACTOSE (CAS# 63-42-3); (M-H)-				1741	1412	14367	8124	7468	
LANTHIONINE (CAS# 3183-08-2); (M-H)-			2620					9077	
LAURIC ACID (CAS# 143-07-7); (M-H)-				6909	3543	1677	1886		
LEUCINE (CAS# 328-39-2); (M-H)-	450001	329635	520234		512205	535742	476835	545582	467938
LEUKOTRIENE B4 (CAS# 71160-24-2); (M-H)-		1677		9303	15625		104911		8426
LIGNOCERIC ACID (CAS# 557-59-5); (M-H)-	5477	2591	2142	2255	3628	5210	2642	5243	3109
LINOLEATE (CAS# 60-33-3); (M-H)-	232090	408646	340931	403455	468121	346922	994566	667244	412077
LYSINE (CAS# 56-87-1); (M-H)-	16620	4772	26311	27848	12946	32739	18216	10867	32189
MALATE (CAS# 97-67-6); (M-H)-	594455	338282	170319	306267	563311	564048	554200	332968	223217
MALEIC ACID (CAS# 110-16-7); (M-H)-	51965	168291	12797	23001	24665	84846	45264	38862	51526
MALONATE (CAS# 141-82-2); (M-H)-	44013	49891	18384	10440		27551	27170	37730	26330
MALONIC ACID-D4 (CAS# 813-56-9); (M-H)-	44013	49891	18384	10440		27551	27170	37730	26330
MALTOSE (CAS# 69-79-4); (M+CL)-	76792	81598							
MALTOSE (CAS# 69-79-4); (M+HCOO)-				1959		2318			
MANDELIC ACID (CAS# 611-71-2); (M-H)-	2064	1606	4762	4494	3828		5531	9673	6211
MELIBIOSE (CAS# 585-99-9); (M+CL)-	76792	81598							
MELIBIOSE (CAS# 585-99-9); (M+HCOO)-				1959		2318			
METHIONINE (CAS# 63-68-3); (M-H)-	48668	51635	68644						
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)-					14874				
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)-			2437			5648	5619		
METHYLMALONATE (CAS# 516-05-2); (M-H)-	33898	542884	301729	241011	299286	52012	438062	610018	297586
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)-	80939	32906	30273	78229	79387	54539	171791	189309	52681
MYRISTIC ACID (CAS# 544-63-8); (M-H)-	7635	12010	10522	11854	11134	11255	14704	11879	11202
MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)-	2271	3237	2216	4914	2443	4147	8263	1359	2999
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)-	198670	262618	60982		11652	87125			53461
N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)-	198670	262618	60982		11652	87125			53461
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)-	13639	10236	28906	13362	18820	62502	27222	13677	27820
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)-	16420	13892							
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)-	87061	72385	51691						
N-ACETYL-L-CYSTEINE (CAS# 616-91-1); (M-H)-				17489					
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)-	54316	43705	59392	64263	125968	99186	604309	706009	127522
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)-	35635	34717	39262	17837	44875	79641	123411	76495	60231
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)-	198670	262618	60982		11652	87125			53461
N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)-			9572				27961	33520	
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)-	46813	35643		7229		39307	10563	21985	13173
N-NITROSODIETHANOLAMINE (CAS# 1116-54-7); (M+CL)-	2357		2284					14512	2264
N-OLEOYLGLYCINE (CAS# 2601-90-3); (2M-H)-				1628					
N1-ACETYLSPERMINE (CAS# 77928-70-2); (M+CL)-		1807							
NAD (CAS# 53-84-9); (M-H)-							1022		
NERVONIC ACID (CAS# 506-37-6); (M-H)-	10101	3252	1737	7775	4376	5515	5952	6806	
NICOTINAMIDE HYPOXANTHINE DINUCLEOTIDE (CAS# 22052-73-9); (M-H)-					1393				
NICOTINATE (CAS# 59-67-6); (M-H)-	9423	9016		1301		1684			
NORLEUCINE (CAS# 327-57-1); (M-H)-	450001	324138	520234		510702	329935	421791	545509	467904
OLEIC ACID (CAS# 112-80-1); (M-H)-	157415	236442	223522	569826	493671	233173	646694	370113	308224
OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M-H)-				1629	1279		2058	1732	6519
OROTATE (CAS# 65-86-1); (M-H)-	15688	10459							
OXALOACETATE (CAS# 328-42-7); (M-H)-[-H2O]		13201							
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)-	8937	8211	10085	26156	8559	30457	9866	7006	8869
PALATINOSE (CAS# 343336-76-5); (M+CL)-	76792	81598							
PALATINOSE (CAS# 343336-76-5); (M+HCOO)-				1959		2318			
PALMITATE (CAS# 57-10-3); (M-H)-	61351	84006	87261	102243	99976	87186	193849	137052	94822
PALMITOLEIC ACID (CAS# 373-49-9); (M-H)-	25046	44063	78758	83623	58816	81538	99060	27494	100521
PANTOTHENATE (CAS# 79-83-4); (M+CL)-	29457	20604	40907	82973	73402	138864	86773	64236	31228
PANTOTHENATE (CAS# 79-83-4); (M-H)-	644377	462643	644543	1174551	1071889	899071	1282334	1097239	569229
PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)-	122098	114486	58766	64612	69243	535211	81371	204040	90119
PHENYL ACETATE (CAS# 122-79-2); (M-H)-					2631				
PHENYLALANINE (CAS# 63-91-2); (M-H)-	1230417	1071846	1276870	981979	1053310	2163383	976981	778000	1331031
PHENYLPYRUVATE (CAS# 156-06-9); (M-H)-	3700			3165	4229	9951	2236	28830	1177
PHOSPHOCREATINE (CAS# 67-07-2); (M-H)-						6095			
PHTHALATE (CAS# 88-99-3); (M-H)-	29980	3993		6689	1546		33387	23707	
PICOLINIC ACID (CAS# 98-98-6); (M-H)-	9423	9016		1301		1979			
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M-H)-						2128			
PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)-						1636			
PURINE (CAS# 120-73-0); (M-H)-		1967525	1775434	981407		1705093	935418	1072369	
PYRUVATE (CAS# 127-17-3); (M-H)-	24212	45294							
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+CL)-			16983						33824
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+HCOO)-									2194
RAFFINOSE (CAS# 512-69-6); (M+CL)-	6234	3297				1947			1353
RETINOATE (CAS# 302-79-4); (M-H)-	6240	1116		3162			3707	6394	2081
RIBOFLAVIN (CAS# 83-88-5); (M+CL)-				2044	2207	4375			
RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)-				5200	3171	7545	2797		3361
RIBOFLAVIN (CAS# 83-88-5); (M-H)-				3529			2227		
RIBOSE (CAS# 50-69-1); (M+CL)-	5976	5551						4237	2490
RIBOSE 5-PHOSPHATE (CAS# 4300-28-1); (M-H)-						3808			
ROSMARINIC ACID (CAS# 20283-92-5); (M-H)-						6111			4888
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)-	28307	27820	15256	9604	13825		4657		50376
SALICYLATE (CAS# 69-72-7); (M-H)-	66079	46038	139986	95045	201837	217292	195577	530017	130741
SALICYLURIC ACID (CAS# 487-54-7); (M-H)-								5223	
SEBACIC ACID (CAS# 111-20-6); (M-H)-	5693	73852	9508	11761	22677	21532	23598	24588	12984
SERINE (CAS# 56-45-1); (M-H)-	14988	5601	11927	9286	8161	12535	8466	11022	19524
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+HCOO)-	5999								
STACHYOSE (CAS# 54261-98-2); (M+CL)-	3432								
STEARATE (CAS# 57-11-4); (M-H)-	72105	66459	58158	91624	80846	71897	150041	139865	89316
SUBERIC ACID (CAS# 505-48-6); (M-H)-	74698	47431		146645	182681	99640	93840	131035	51238
SUCCINATE (CAS# 110-15-6); (M-H)-	368905	542884	283730	241011	299286	382973	438062	610018	297586
SUCROSE (CAS# 57-50-1); (M+CL)-	76792	81598							
SUCROSE (CAS# 57-50-1); (M+HCOO)-				1959		2318			
TAURINE (CAS# 107-35-7); (M-H)-	165148	132101	118470	118538	130109	185735	206846	97450	
TEREPHTHALATE (CAS# 100-21-0); (M-H)-	29980						24724	23707	
THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-							2084		28229
THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O]						1636			2143
THYMIDINE (CAS# 50-89-5); (M+CL)-	97754	251169	686533	822214	808000	1361624	564477	492477	891034
THYMIDINE (CAS# 50-89-5); (M+HCOO)-	99693	119048	191043	199446	201132	328719	160519	157260	238007
THYMIDINE (CAS# 50-89-5); (M-H)-	54339	66097	100807	104943	110198	181427	85789	88564	135547
THYMINE (CAS# 65-71-4); (M-H)-								1485	
THYROXINE (CAS# 51-48-9); (M-H)-	4498	3740	8683	2161		16580			8553
TRANS-ACONITATE (CAS# 4023-65-8); (M-H)-		490358	2038979	2061108	2107636	2543375	2250010	2437677	1890835
TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)-	157415	236442	223522	569826	493671	233173	646694	370113	308224
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-	69853		53635	56931	179114	141369	2379952	2272711	107760
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O]	26049	136136	34860		128512	42180	451262	431861	135787
TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)-						1045			
TRYPTOPHAN (CAS# 73-22-3); (M-H)-	1485630	1469638	3369139	1733201	2271539	5697613		936093	2954704
TYROSINE (CAS# 60-18-4); (M-H)-	701467	633673	671751	506589	505469	1169748	232917	214589	1189530
URATE (CAS# 69-93-2); (M-H)-	911121	773578	442388	361447	468318	825221	472658	315112	684811
URIDINE (CAS# 58-96-8); (M+CL)-	475859	544136	198706	241222	133589	912314	99960	74053	389359
URIDINE (CAS# 58-96-8); (M+HCOO)-	29641	22733			18849	124191		12165	46919
URIDINE (CAS# 58-96-8); (M-H)-	87582	85844	84521	103905		346250	82300		142034
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)-								3196	3820
UROCANATE (CAS# 104-98-3); (M-H)-	48893	52523	11007		2141		2963	19174	3279
URSODIOL (CAS# 128-13-2); (M+HCOO)-	196873	135916	48678	51564	270694	345152	256110	352721	376743
URSODIOL (CAS# 128-13-2); (M-H)-	67658	149955		51676	311257	71235	2182741	758539	73986
VALINE (CAS# 72-18-4); (M-H)-	2144		8100	7581		20199			13493
XANTHOSINE (CAS# 146-80-5); (M-H)-	4634	1717	7766	7876	10768	27130			10344
XANTHURENIC ACID (CAS# 59-00-7); (M-H)-		1839		1954				2642	
XYLOSE (CAS# 58-86-6); (M+HCOO)-	174949	170002	97964	45823	44415	59504	37770	103630	82302
ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)-	1882279	1929714	2317029	2362394	2512422	3207447	2583298	2433623	2604889
ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)-	3326870	3654153	4052239	4121941	4717696	6305530	4333289	4239989	4845507
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
(S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M-H)-	198.0628	0.693		440473
(S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)-	130.063	4.396		47
(S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)-	158.0312	0.877		1149667
1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)-	281.1106	3.329		27476
1-METHYLURIC ACID (CAS# 708-79-2); (M-H)-	182.0429	2.279		69726
10-HYDROXYDECANOATE (CAS# 1679-53-4); (M-H)-	188.1398	13.666		6991989
11-DEOXYCORTISOL (CAS# 152-58-9); (M+CL)-	346.2139	15.509		440707
11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)-	346.214	15.508		440707
16:0 LYSO PC (CAS# 17364-16-8); (M+CL)-	495.3344	22.246		460602
16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)-	495.3322	22.244		460602
16:0-18:0 PC (CAS# 59403-51-9); (M+CL)-	761.5999	25.224		18631368
18:0 LYSO-PE (CAS# 69747-55-3); (M-H)-	481.3158	22.713		9547068
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M-H)-	267.0992	1.605		187790
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)-	164.0691	0.722		439268
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+HCOO)-	164.0673	0.697		439268
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)-	118.0629	3.556		853180
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M-H)-	150.0355	3.429		11427
2-HYDROXYBUTYRATE (CAS# ); (M-H)-	104.0474	1.605		11266
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)-	146.0579	3.648		12046
2-METHYLMALEATE (CAS# 498-23-7); (M-H)-	130.0268	1.999		643798
2-OXOADIPATE (CAS# 3184-35-8); (M-H)-	160.0365	1.231		71
20:0 LYSO PC (CAS# 108341-80-6); (M+CL)-	551.3932	22.818		24779473
20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)-	551.3983	23.075		24779473
3-(2-HYDROXYPHENYL)PROPANOATE (CAS# 495-78-3); (M-H)-	166.0617	7.967		873
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)-	182.0574	3.801		9378
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)-	162.0524	1.641		1662
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M-H)-	122.0379	5.06		101
3-HYDROXYBENZOATE (CAS# 99-06-9); (M-H)-	138.0309	5.154		7420
3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)-	152.0465	8.311		12122
3-HYDROXYPYRUVIC ACID (CAS# 1113-60-6); (M-H)-	104.0113	0.715		964
3-METHOXYTYROSINE (CAS# 4214-13-5); (M-H)-	211.0824	2.08		9307
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)-	146.0579	3.648		12284
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)-	160.0732	5.772		12292
3-NITRO-L-TYROSINE (CAS# 621-44-3); (M-H)-	226.0593	2.59		65124
3-PHOSPHOGLYCERATE (CAS# ); (M-H)-	185.9915	0.759		439183
3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+CL)-[-H2O]	318.2584	20.826		92787
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)-	145.0727	1.885		18189
4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)-	231.0202	2.42		83939
4-COUMARATE (CAS# 501-98-4); (M-H)-	164.0468	7.058		637542
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M-H)-	189.041	5.03		3845
4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M-H)-	122.0379	5.06		126
4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)-	138.031	4.181		135
4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M-H)-	152.0478	4.777		127
4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)-	130.063	4.801		70
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)-	130.063	4.801		70
4-NITROCATECHOL (CAS# 3316-09-4); (M-H)-	155.0215	5.497		3505109
4-NITROPHENOL (CAS# 100-02-7); (M-H)-	139.0268	7.174		980
4-PYRIDOXATE (CAS# 82-82-6); (M-H)-	183.0529	1.953		6723
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)-	297.0902	4.538		439176
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)-	297.0907	4.575		439176
5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)-	117.0782	0.882		138
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)-	220.0835	1.83		439280
5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M-H)-	459.1846	3.763		9825434
5-OXOPROLINE (CAS# 4042-36-8); (M-H)-	129.0424	1.168		7405
5-VALEROLACTONE (CAS# 542-28-9); (M+HCOO)-	100.052	1.621		10953
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)-	160.0732	5.772		385
ACETOACETATE (CAS# 541-50-4); (M-H)-	102.0321	2.753		96
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)-	347.0601	0.883		6083
ADENOSINE 5'-PHOSPHOSULFATE (CAS# 485-84-7); (M-H)-	427.0222	0.624		10238
ADIPIC ACID (CAS# 124-04-9 ); (M-H)-	146.0579	3.648		196
ALLANTOIN (CAS# 97-59-6); (M-H)-	158.0438	0.699		439714
ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O]	180.0641	1.634		439507
ALPHA-HYDROXYISOBUTYRIC ACID (CAS# 594-61-6); (M-H)-	104.0474	1.605		440873
ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M-H)-	146.0216	0.947		51
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)-	278.2219	22.888		5280934
ARACHIDIC ACID (CAS# 506-30-9); (M-H)-	312.3011	23.484		10467
ARACHIDONATE (CAS# 506-32-1); (M-H)-	304.2402	22.738		444899
AZELAIC ACID (CAS# 123-99-9); (M-H)-	188.1046	10.85		2266
BEHENIC ACID (CAS# 112-85-6); (M-H)-	340.3323	24.119		8215
BENZALDEHYDE (CAS# 100-52-7); (M+HCOO)-	106.0423	4.778		240
BENZOATE (CAS# 65-85-0); (M-H)-	122.0379	5.06		243
BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M-H)-	240.1214	0.605		112072
BETA-CAROTENE (CAS# 7235-40-7); (M-H)-	536.4329	22.875		5280489
BETA-MALTOSE (CAS# 69-79-4); (M+CL)-	342.1171	0.72		439186
BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)-	342.1164	0.568		439186
BIOTIN (CAS# 58-85-5); (M-H)-	244.0894	6.35		11966127
BOC-LYS-OH (CAS# 13734-28-6); (M-H)-	246.1589	4.731		2733284
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+CL)-	643.5019	22.874		46891735
CATECHOL (CAS# 120-80-9); (M-H)-	110.0368	2.509		289
CELLOBIOSE (CAS# 528-50-7); (M+CL)-	342.1171	0.72		294
CHOLATE (CAS# 81-25-4); (2M-H)-	408.2873	20.417		221493
CHOLATE (CAS# 81-25-4); (M+CL)-	408.287	20.418		221493
CHOLATE (CAS# 81-25-4); (M-H)-	408.2875	20.417		221493
CINNAMIC ACID (CAS# 140-10-3); (M-H)-	148.0515	11.659		444539
CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)-	310.2865	23.29		5282768
CIS-ACONITATE (CAS# 585-84-2); (M-H)-	174.0165	1.196		643757
CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)-	282.2559	22.964		5282761
CIS-ZEATIN (CAS# 1637-39-4); (M+CL)-	219.112	3.973		688597
CIS-ZEATIN (CAS# 1637-39-4); (M-H)-	219.112	3.973		688597
CITRAMALATE (CAS# 2306-22-1); (M-H)-	148.0369	1.433		441696
CITRATE (CAS# 77-92-9); (M-H)-	192.0271	1.065		311
CITRULLINE (CAS# 372-75-8); (M-H)-	175.0961	0.685		9750
CORTICOSTERONE (CAS# 50-22-6); (M+CL)-	346.2139	15.509		5753
CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)-	346.214	15.508		5753
CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)-	142.0987	10.85		15091
CYTIDINE (CAS# 65-46-3); (M+CL)-	243.0874	0.905		6175
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+CL)-	488.1082	0.853		13804
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)-	150.0524	0.734		66308
D-LYXOSE (CAS# 1114-34-7); (M+CL)-	150.0541	0.716		65550
D-LYXOSE (CAS# 1114-34-7); (M+HCOO)-	150.0524	0.719		65550
D-LYXOSE (CAS# 1114-34-7); (M-H)-	150.0524	0.689		65550
D-ORNITHINE (CAS# 348-66-3); (M-H)-	132.0888	0.683		6262
D-PSICOSE (CAS# 551-68-8); (M+CL)-	180.0641	0.687		90008
D-TAGATOSE (CAS# 87-81-0); (M+CL)-	180.0641	0.687		90008
DECANOATE (CAS# 334-48-5); (M-H)-	172.1458	19.922		2969
DEHYDROASCORBATE (CAS# 490-83-5); (M+CL)-	174.0161	0.678		210328
DEHYDROASCORBATE (CAS# 490-83-5); (M+HCOO)-	174.0177	1.078		210328
DEHYDROASCORBATE (CAS# 490-83-5); (M-H)-	174.0169	0.815		210328
DEOXYADENOSINE (CAS# 16373-93-6); (M+CL)-	251.1023	1.85		13730
DEOXYCHOLIC ACID (CAS# 83-44-3); (2M-H)-	392.2908	21.716		222528
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+CL)-	392.2926	21.752		222528
DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)-	392.2898	21.751		222528
DEOXYCYTIDINE (CAS# 951-77-9); (M+CL)-	227.0889	0.959		13711
DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)-	227.0891	0.716		13711
DEOXYURIDINE (CAS# 951-78-0); (M+CL)-	228.0748	1.684		13712
DEOXYURIDINE (CAS# 951-78-0); (M+HCOO)-	228.0725	1.743		13712
DEOXYURIDINE (CAS# 951-78-0); (M-H)-	228.0731	1.726		13712
DGMP (CAS# 902-04-5); (M-H)-	347.0607	0.995		6994968
DIACETYL (CAS# 431-03-8); (M+HCOO)-	86.0364	2.102		650
DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)-	328.2402	22.728		445580
DUMP (CAS# 964-26-1); (M-H)-	308.0412	1.005		65063
EDTA (CAS# 60-00-4); (M-H)-	292.091	1.27		6049
ELAIDIC ACID (CAS# 112-79-8); (M-H)-	282.2559	22.964		637517
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)-	480.345	19.888		115196
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)-	480.345	19.887		115196
ERUCIC ACID (CAS# 112-86-7); (M-H)-	338.3177	23.525		5281116
ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M-H)-	141.02	1.007		1015
ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)-	132.0418	2.774		11756
FRUCTOSE (CAS# 57-48-7); (M+CL)-	180.0641	0.687		5984
FRUCTOSE (CAS# 57-48-7); (M+HCOO)-	180.0634	0.657		5984
FUMARATE (CAS# 110-17-8); (M-H)-	116.0114	1.305		444972
GALACTARATE (CAS# 526-99-8); (M-H)-	210.0362	0.828		3037582
GALACTURONIC ACID (CAS# 91510-62-2); (M-H)-	194.0409	0.692		84740
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)-	86.0364	2.102		7302
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)-	278.2219	22.888		5280933
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)-	346.1405	8.601		6466
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)-	346.1418	8.602		6466
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)-	346.1415	8.601		6466
GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O]	210.039	0.757		33037
GLUCARIC ACID (CAS# 87-73-0); (M-H)-	210.0362	0.828		33037
GLUCONIC ACID (CAS# 526-95-4); (M-H)-	196.0584	0.734		10690
GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O]	180.0643	0.717		5793
GLUCOSE (CAS# 50-99-7); (2M+HCOO)-[-H2O]	180.0636	0.567		5793
GLUCOSE (CAS# 50-99-7); (M+CL)-	180.0641	0.687		5793
GLUCURONIC ACID (CAS# 6556-12-3); (M+CL)-	194.0441	0.779		94715
GLUCURONIC ACID (CAS# 6556-12-3); (M-H)-	194.0409	0.692		94715
GLUTAMINE (CAS# 56-85-9); (M-H)-	146.0695	0.665		5961
GLUTARATE (CAS# 110-94-1); (M-H)-	132.0419	2.103		743
GLUTATHIONE (CAS# 27025-41-8); (M-H)-	612.1498	1.417		124886
GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O]	90.0313	1.641		79014
GLYCERATE (CAS# 473-81-4); (M-H)-	106.027	0.73		439194
GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)-	172.013	0.738		2526
GLYCINE (CAS# 56-40-6); (M-H)-	75.0325	0.658		750
GLYCOCHOLATE (CAS# 475-31-0); (2M-H)-	465.3045	18.947		10140
GLYCOCHOLATE (CAS# 475-31-0); (M-H)-	465.3089	18.942		10140
GLYOXYLATE (CAS# 298-12-4); (M-H)-	74.001	0.733		760
GUANINE (CAS# 73-40-5); (M-H)-	151.0483	1.063		764
GUANOSINE (CAS# 118-00-3); (M+CL)-	283.0937	1.613		6802
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (2M-H)+	363.056	0.815		6804
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)-	363.0577	1.026		6804
HEPTADECANOATE (CAS# 506-12-7); (M-H)-	270.2547	23.039		10465
HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)-	396.3961	25.658		10469
HIPPURATE (CAS# 495-69-2); (M-H)-	179.058	4.892		464
HOMOVANILLATE (CAS# 306-08-1); (M-H)-	182.0563	5.746		1738
HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)-	392.2946	22.856		5283820
HYPOTAURINE (CAS# 300-84-5); (M-H)-	109.0205	0.666		107812
INDOLE-3-ACETATE (CAS# 87-51-4); (M-H)-	175.0629	8.511		802
INOSINE (CAS# 58-63-9); (M+CL)-	268.0833	1.663		6021
INOSINE (CAS# 58-63-9); (M-H)-	268.08	1.882		6021
INOSINE 5'-DIPHOSPHATE (CAS# 86-04-4); (M-H)-	428.0153	0.852		6831
ISOCITRATE (CAS# 320-77-4); (M-H)-	192.0274	0.757		5318532
ISOLEUCINE (CAS# 73-32-5); (M-H)-	131.0941	1.637		6306
ITACONATE (CAS# 97-65-4); (M-H)-	130.0268	1.783		811
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)-	210.1241	13.265		5281166
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)-	210.1256	13.265		5281166
KYNURENINE (CAS# 343-65-7); (M-H)-	208.0829	2.274		161166
L-ARGININE (CAS# 74-79-3); (M-H)-	174.1113	0.649		6322
L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M-H)-	176.1042	0.665		16217579
L-GULONATE (CAS# 6322-07-2); (M+CL)+[-H2O]	196.06	0.802		152304
L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O]	196.0583	0.716		152304
L-GULONATE (CAS# 6322-07-2); (M-H)-	196.0584	0.734		152304
L-HISTIDINE (CAS# 71-00-1); (M-H)-	155.0697	0.653		6274
L-METHIONINE SULFOXIMINE (CAS# 15985-39-4); (M-H)-	180.0585	0.56		89034
L-ORNITHINE (CAS# 70-26-8); (M-H)-	132.0888	0.683		6262
L-RHAMNOSE (CAS# 10030-85-0); (M+CL)-	164.0691	0.722		25310
L-RHAMNOSE (CAS# 10030-85-0); (M+HCOO)-	164.0673	0.697		25310
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)-	206.0847	3.716		16217285
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)-	138.0444	5.458		227
LACTOSE (CAS# 63-42-3); (M+CL)-	342.1171	0.72		440995
LACTOSE (CAS# 63-42-3); (M-H)-	342.1165	0.659		440995
LANTHIONINE (CAS# 3183-08-2); (M-H)-	208.0536	0.799		102950
LAURIC ACID (CAS# 143-07-7); (M-H)-	200.1769	21.821		3893
LEUCINE (CAS# 328-39-2); (M-H)-	131.0941	1.637		6106
LEUKOTRIENE B4 (CAS# 71160-24-2); (M-H)-	336.2293	20.649		5280492
LIGNOCERIC ACID (CAS# 557-59-5); (M-H)-	368.3639	24.779		11197
LINOLEATE (CAS# 60-33-3); (M-H)-	280.2403	22.761		5280450
LYSINE (CAS# 56-87-1); (M-H)-	146.1047	0.624		5962
MALATE (CAS# 97-67-6); (M-H)-	134.0217	0.852		222656
MALEIC ACID (CAS# 110-16-7); (M-H)-	116.0118	1.023		444266
MALONATE (CAS# 141-82-2); (M-H)-	104.0113	0.715		867
MALONIC ACID-D4 (CAS# 813-56-9); (M-H)-	108.0367	0.714		867
MALTOSE (CAS# 69-79-4); (M+CL)-	342.1171	0.72		439186
MALTOSE (CAS# 69-79-4); (M+HCOO)-	342.1164	0.568		439186
MANDELIC ACID (CAS# 611-71-2); (M-H)-	152.0464	5.992		11914
MELIBIOSE (CAS# 585-99-9); (M+CL)-	342.1171	0.72		440658
MELIBIOSE (CAS# 585-99-9); (M+HCOO)-	342.1164	0.568		440658
METHIONINE (CAS# 63-68-3); (M-H)-	149.05	1.055		6137
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)-	194.0782	1.032		94214
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)-	194.0778	0.684		94214
METHYLMALONATE (CAS# 516-05-2); (M-H)-	118.0267	1.388		487
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)-	146.0579	3.648		73917
MYRISTIC ACID (CAS# 544-63-8); (M-H)-	228.2081	22.498		11005
MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)-	226.1929	22.077		5281119
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)-	221.088	0.708		446101
N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)-	221.088	0.708		53477792
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)-	246.0998	8.067		439917
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)-	191.0603	4.145		448580
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)-	131.0578	1.559		88064
N-ACETYL-L-CYSTEINE (CAS# 616-91-1); (M-H)-	324.0451	3.697		12035
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)-	173.1048	7.281		75619
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)-	207.0882	7.823		74839
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)-	221.088	0.708		35717
N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)-	117.0427	0.976		1097
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)-	309.1034	0.802		439197
N-NITROSODIETHANOLAMINE (CAS# 1116-54-7); (M+CL)-	134.0693	1.21		14223
N-OLEOYLGLYCINE (CAS# 2601-90-3); (2M-H)-	339.275	22.253		6436908
N1-ACETYLSPERMINE (CAS# 77928-70-2); (M+CL)-	244.2279	0.742		916
NAD (CAS# 53-84-9); (M-H)-	663.1084	0.845		5893
NERVONIC ACID (CAS# 506-37-6); (M-H)-	366.3487	24.203		5281120
NICOTINAMIDE HYPOXANTHINE DINUCLEOTIDE (CAS# 22052-73-9); (M-H)-	664.0878	0.875		440334
NICOTINATE (CAS# 59-67-6); (M-H)-	123.0323	0.973		938
NORLEUCINE (CAS# 327-57-1); (M-H)-	131.0942	1.665		21236
OLEIC ACID (CAS# 112-80-1); (M-H)-	282.2559	22.964		445639
OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M-H)-	216.1715	17.13		79034
OROTATE (CAS# 65-86-1); (M-H)-	156.0163	0.794		967
OXALOACETATE (CAS# 328-42-7); (M-H)-[-H2O]	132.0058	0.726		970
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)-	612.1498	1.417		65359
PALATINOSE (CAS# 343336-76-5); (M+CL)-	342.1171	0.72		439559
PALATINOSE (CAS# 343336-76-5); (M+HCOO)-	342.1164	0.568		439559
PALMITATE (CAS# 57-10-3); (M-H)-	256.2401	22.887		985
PALMITOLEIC ACID (CAS# 373-49-9); (M-H)-	254.2243	22.624		445638
PANTOTHENATE (CAS# 79-83-4); (M+CL)-	219.1099	3.336		6613
PANTOTHENATE (CAS# 79-83-4); (M-H)-	219.1104	3.321		6613
PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)-	136.0521	3.801		999
PHENYL ACETATE (CAS# 122-79-2); (M-H)-	136.0514	3.979		999
PHENYLALANINE (CAS# 63-91-2); (M-H)-	165.0787	2.59		6140
PHENYLPYRUVATE (CAS# 156-06-9); (M-H)-	164.048	5.434		997
PHOSPHOCREATINE (CAS# 67-07-2); (M-H)-	211.0353	0.874		9548602
PHTHALATE (CAS# 88-99-3); (M-H)-	166.0269	5.336		1017
PICOLINIC ACID (CAS# 98-98-6); (M-H)-	123.0326	0.898		1018
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M-H)-	162.1003	0.584		83228
PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)-	352.2218	16.89		5280360
PURINE (CAS# 120-73-0); (M-H)-	120.0436	1.431		1044
PYRUVATE (CAS# 127-17-3); (M-H)-	88.0168	0.874		1060
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+CL)-	302.2471	22.223		79050
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+HCOO)-	302.2446	22.192		79050
RAFFINOSE (CAS# 512-69-6); (M+CL)-	504.1665	0.719		439242
RETINOATE (CAS# 302-79-4); (M-H)-	300.2119	22.339		444795
RIBOFLAVIN (CAS# 83-88-5); (M+CL)-	376.1409	7.71		493570
RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)-	376.1396	7.706		493570
RIBOFLAVIN (CAS# 83-88-5); (M-H)-	376.1419	7.711		493570
RIBOSE (CAS# 50-69-1); (M+CL)-	150.0541	0.716		5779
RIBOSE 5-PHOSPHATE (CAS# 4300-28-1); (M-H)-	230.0199	0.75		439167
ROSMARINIC ACID (CAS# 20283-92-5); (M-H)-	360.0879	10.085		639655
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)-	384.1242	1.429		439155
SALICYLATE (CAS# 69-72-7); (M-H)-	138.0314	8.399		338
SALICYLURIC ACID (CAS# 487-54-7); (M-H)-	195.053	6.327		10253
SEBACIC ACID (CAS# 111-20-6); (M-H)-	202.12	12.896		5192
SERINE (CAS# 56-45-1); (M-H)-	105.0429	0.66		617
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+HCOO)-	257.1007	0.871		439285
STACHYOSE (CAS# 54261-98-2); (M+CL)-	666.2181	0.722		439531
STEARATE (CAS# 57-11-4); (M-H)-	284.2711	23.222		5281
SUBERIC ACID (CAS# 505-48-6); (M-H)-	174.0884	8.378		10457
SUCCINATE (CAS# 110-15-6); (M-H)-	118.0267	1.364		1110
SUCROSE (CAS# 57-50-1); (M+CL)-	342.1171	0.72		5988
SUCROSE (CAS# 57-50-1); (M+HCOO)-	342.1164	0.568		5988
TAURINE (CAS# 107-35-7); (M-H)-	125.0153	0.669		1123
TEREPHTHALATE (CAS# 100-21-0); (M-H)-	166.0262	5.941		7489
THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-	370.2321	16.672		5283137
THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O]	370.232	16.876		5283137
THYMIDINE (CAS# 50-89-5); (M+CL)-	242.0901	2.785		5789
THYMIDINE (CAS# 50-89-5); (M+HCOO)-	242.0898	2.802		5789
THYMIDINE (CAS# 50-89-5); (M-H)-	242.0895	2.826		5789
THYMINE (CAS# 65-71-4); (M-H)-	126.0434	1.853		1135
THYROXINE (CAS# 51-48-9); (M-H)-	776.6843	16.278		5819
TRANS-ACONITATE (CAS# 4023-65-8); (M-H)-	174.0165	1.196		444212
TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)-	282.2559	22.964		5281127
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-	176.0321	1.388		14925
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O]	176.032	1.246		14925
TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)-	354.3466	24.415		17085
TRYPTOPHAN (CAS# 73-22-3); (M-H)-	204.0886	3.717		6305
TYROSINE (CAS# 60-18-4); (M-H)-	181.0734	1.392		6057
URATE (CAS# 69-93-2); (M-H)-	168.0282	1.083		1175
URIDINE (CAS# 58-96-8); (M+CL)-	244.0697	1.415		6029
URIDINE (CAS# 58-96-8); (M+HCOO)-	244.0673	1.41		6029
URIDINE (CAS# 58-96-8); (M-H)-	244.0688	1.409		6029
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)-	324.0338	1.063		6030
UROCANATE (CAS# 104-98-3); (M-H)-	138.0418	0.901		736715
URSODIOL (CAS# 128-13-2); (M+HCOO)-	392.2922	21.646		31401
URSODIOL (CAS# 128-13-2); (M-H)-	392.2898	21.735		31401
VALINE (CAS# 72-18-4); (M-H)-	117.0779	0.921		6287
XANTHOSINE (CAS# 146-80-5); (M-H)-	284.0744	2.349		64959
XANTHURENIC ACID (CAS# 59-00-7); (M-H)-	205.0361	4.6		5699
XYLOSE (CAS# 58-86-6); (M+HCOO)-	150.0521	0.825		135191
ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)-	219.112	3.973		449093
ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)-	219.112	3.973		449093
METABOLITES_END
#END