#METABOLOMICS WORKBENCH araskind_20170619_105515 DATATRACK_ID:984 STUDY_ID:ST000689 ANALYSIS_ID:AN001064 PROJECT_ID:PR000488
VERSION             	1
CREATED_ON             	June 30, 2017, 3:08 pm
#PROJECT
PR:PROJECT_TITLE                 	Influence of Noxa knockdown on cell metabolism
PR:PROJECT_TYPE                  	MS analysis
PR:PROJECT_SUMMARY               	Study of the influence of Noxa knockdown on cell metabolism
PR:INSTITUTE                     	University of Minnesota
PR:DEPARTMENT                    	Masonic Cancer Center
PR:LABORATORY                    	Kelekar Lab
PR:LAST_NAME                     	Kelekar
PR:FIRST_NAME                    	Ameeta
PR:ADDRESS                       	420 Delaware Street SE, Minneapolis, MN 55455
PR:EMAIL                         	ameeta@umn.edu
PR:PHONE                         	612-626-2358
#STUDY
ST:STUDY_TITLE                   	Influence of Noxa knockdown on cell metabolism
ST:STUDY_TYPE                    	MS analysis
ST:STUDY_SUMMARY                 	Stable clones of Control lentiviral (CLV) or lentiviral Noxa knockdown cells
ST:STUDY_SUMMARY                 	(NshLV7) (as described in Lowman et al, 2010) were counted at T-18hr and 60E6
ST:STUDY_SUMMARY                 	cells were resuspended in 100ml of fresh complete medium. At T0 cells were
ST:STUDY_SUMMARY                 	counted again and 20E6 were collected into triplicate tubes. Cells were washed
ST:STUDY_SUMMARY                 	1X with ice cold PBS and resuspended in 300ul ice cold methanol. Cells were then
ST:STUDY_SUMMARY                 	snap frozen in liquid nitrogen and stored at -80C. An additional 10E6 cells were
ST:STUDY_SUMMARY                 	collected for protein concentration and Western blot analysis.
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                    	2
ST:TOTAL_SUBJECTS                	7
#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           	SU0003082	S00013526	Construct:Control lentivirus	
SUBJECT_SAMPLE_FACTORS           	SU0003083	S00013527	Construct:Control lentivirus	
SUBJECT_SAMPLE_FACTORS           	SU0003084	S00013528	Construct:Control lentivirus	
SUBJECT_SAMPLE_FACTORS           	SU0003085	S00013529	Construct:Noxa knockdown	
SUBJECT_SAMPLE_FACTORS           	SU0003086	S00013530	Construct:Noxa knockdown	
SUBJECT_SAMPLE_FACTORS           	SU0003087	S00013531	Construct:Noxa knockdown	
SUBJECT_SAMPLE_FACTORS           	SU9999996	S00020126	Construct:-	
#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	S00013526	S00013527	S00013528	S00013529	S00013530	S00013531
Factors	Construct:Control lentivirus	Construct:Control lentivirus	Construct:Control lentivirus	Construct:Noxa knockdown	Construct:Noxa knockdown	Construct:Noxa knockdown
(-)-SALSOLINOL (CAS# 27740-96-1); (M+H)+	10319	9838	9057	10607	9293	10123
(S)-DIHYDROOROTATE (CAS# 5988-19-2); (M+H)+	16976	15213	15774	9199	10314	7747
1-(5'-PHOSPHORIBOSYL)-5-AMINO-4-IMIDAZOLECARBOXAMIDE (CAS# 3031-94-5); (M+H)+	21725	21687	28062	28862	30336	24396
1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+	150137	119266	177836	23051	23368	27403
1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+				1428		
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O]	92115		118145			81958
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+	190322	140395	230574	122197	127320	194195
10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+NA)+	140935	106060	14277	19351	88399	27509
11-DEOXYCORTISOL (CAS# 152-58-9); (M+NA)+	30832		6979			
16:0 LYSO PC (CAS# 17364-16-8); (M+H)+	50073	41182	57067	23481	24341	42056
16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+	1248574	871364	1604507	821619	852870	1249225
16:0-18:0 PC (CAS# 59403-51-9); (M+H)+	240294	167650	313377	158938	140712	229957
16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+	6073198	4640836	6313300	4831050	4721635	6556550
18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+			19976			
2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE (CAS# 1032-65-1); (M+H)+		2439		4720	3683	3004
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+	52006	28819	47283	50271	59340	10946
2-AMINO-2-METHYLPROPANOATE (CAS# 62-57-7); (M+H)+	1945	2107	2187	5194	5759	5946
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+NA)+	1454			6689		9065
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M+NA)+			2263		3717	
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M+NA)+					1530	
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+H)+				3812	3090	8651
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+NA)+	44362			24324	30798	30801
2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O]	65909			58995		
20:0 LYSO PC (CAS# 108341-80-6); (M+H)+		9685				1509
20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+	21856	17745	25496	13226	12302	20708
3'-CMP (CAS# 63-37-6); (M+H)+	143179	134954	158592	141997	133313	103228
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA)+	38143	37294	39060	75733	78692	83419
3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O]	25885	26402	31018	33040	32060	31679
3-DEHYDROXYCARNITINE (CAS# 407-64-7); (M+H)+	619993	579606	660549	583773	562039	504599
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+				8174	9486	8896
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+[-H2O]				10311	12409	11907
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+NA)+			19034	346098	363613	355634
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O]	6346	5465	6404	7580	8600	7281
3-HYDROXYKYNURENINE (CAS# 2147-61-7); (M+H)+						1852
3-METHOXYTYROSINE (CAS# 4214-13-5); (M+H)+		4926	6001			4078
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+NA)+	46180			24374	30798	30801
3-METHYLADENINE (CAS# 5142-23-4); (M+NA)+	5895		5523		8964	6756
3-METHYLXANTHINE (CAS# 1076-22-8); (M+H)+	32745					
3-PHOSPHOGLYCERATE (CAS# ); (M+NA)+						2297
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+	48346	47605	52432	49127	48357	42908
4-AMINOBENZOATE (CAS# 150-13-0); (M+H)+	3432	15879	2127	6293	6256	5733
4-AMINOBUTANOATE (CAS# 56-12-2); (M+H)+				1027	1207	
4-COUMARATE (CAS# 501-98-4); (M+NA)+		1356				
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M+H)+		2193		3670		
4-HYDROXY-3-METHOXY-BENZENEMETHANOL (CAS# 498-00-0); (M+H)+[-H2O]		8476				
4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+	17518	19502	18481	26865	23056	12033
4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M+H)+			2314		1410	2316
5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+H)+	43704	47496	61451	50446	57551	51954
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+	3993656	3841061	4165753	3515531	3769328	3800148
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+	33445	36204	44095	32957	34410	30441
5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+	17518	19502	23513	25294	25310	10787
5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+	325283	281467	337507	311559	311587	228110
5-OXOPROLINE (CAS# 4042-36-8); (M+H)+	9613911	9174474	10300000	8618874	8924643	8457286
5-OXOPROLINE (CAS# 4042-36-8); (M+NA)+	2093716	2319411	2111501	1897533	1988392	2391193
5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O]	283413	180170	309320	133284	135938	225378
ABRINE (CAS# 526-31-8); (M+H)+	4009	7713	3722	2089		
ACETYLCHOLINE (CAS# 51-84-3); M+	12595	15145	17017	8044	13896	38899
ADENINE (CAS# 73-24-5); (M+H)+	324545	212424	255938	198191	187082	180338
ADENOSINE (CAS# 58-61-7); (M+H)+	52006	36050	35107	50271	50053	57957
ADENOSINE 5'-DIPHOSPHATE (CAS# 58-64-0); (M+H)+	511938	435248	92221	314539	340020	241432
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+	824586	797782	749357	831696	683247	561711
ADIPIC ACID (CAS# 124-04-9 ); (M+NA)+	46180			24343	30798	30801
ADP-RIBOSE (CAS# ); (M+H)+	19383	16187	19267	10889	13595	11428
ADP-RIBOSE (CAS# ); (M+H)+[-H2O]	253087	246888	272689	438319	479412	340496
ADP-RIBOSE (CAS# ); (M+NA)+	9008	8488	7246	3011	8508	12840
ADPGLUCOSE (CAS# ); (M+H)+	10248	8583	8982	8511	9579	13517
ADPGLUCOSE (CAS# ); (M+NA)+	3124	3283	2773	2689	3099	4635
ALANINE (CAS# 56-41-7); (2M+H)+[-H2O]			18725	35302	37991	32032
ALANINE (CAS# 56-41-7); (M+H)+	15142	7974		38377	5021	37505
ALLANTOIN (CAS# 97-59-6); (M+NA)+						1070
ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O]			6215	9804	9222	8896
ALLOSE (CAS# 2595-97-3); (M+NA)+[-H2O]			12319	346098	363613	355634
ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M+NA)+				3953	3032	1853
ANDROSTERONE (CAS# 53-41-8); (M+NA)+						1402
ANTHRANILATE (CAS# 118-92-3); (M+H)+	68827					
ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O]						1911
ASPARTATE (CAS# 56-84-8); (M+H)+	3686	61293	5791	4045	102568	86397
AZELAIC ACID (CAS# 123-99-9); (M+NA)+	171413	67602	75789	47498	79663	75280
BETA-ALANINE (CAS# 107-95-9); (M+H)+	135766	131957	152200	67338	68535	91495
BETA-MALTOSE (CAS# 69-79-4); (M+NA)+	70368	16574	18706	17155	22298	22267
BETAINE (CAS# 107-43-7); (M+H)+	296286	295665	337201	317328	311494	132021
BETAINE (CAS# 107-43-7); (M+NA)+	5322	3554		5297	4580	4878
BILIVERDIN (CAS# 114-25-0); (M+H)+	17569	17528	20254	19059	13973	12658
BILIVERDIN (CAS# 114-25-0); (M+NA)+	2248	3963	4796	4082		1784
BIOTIN (CAS# 58-85-5); (2M+NA)+					1539	
BIOTIN (CAS# 58-85-5); (M+H)+	38906	36214	43581	68594	75482	78906
BIOTIN (CAS# 58-85-5); (M+H)+[-H2O]	6520	7390	6454	11616	12308	13741
BIOTIN (CAS# 58-85-5); (M+NA)+	57408	53116	62597	107884	116910	123824
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+H)+	40534	25981	49352	25590	20441	28971
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+	5639827	4847032	7308046	3983208	3744606	5288855
BIURET (CAS# 108-19-0); (M+NA)+					3016	
BOC-ALA-OH (CAS# 15761-38-3); (M+NA)+	2853		6168	5247		7294
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+H)+[-H2O]	2028					1767
CAFFEINE (CAS# 58-08-2); (M+H)+	13601	9496			64176	9453
CAFFEINE (CAS# 58-08-2); (M+NA)+	3004				12269	
CAPECITABINE (CAS# 154361-50-9); (M+NA)+					5055	5519
CELLOBIOSE (CAS# 528-50-7); (M+NA)+	70368	16574	18706	18659	21909	22382
CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O]	237118	180170	305888	147483	135938	225349
CHOLINE (CAS# 62-49-7); M+	118265	109789	137209	142300	133265	122034
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+	2058637	1670040	1698646	1565345	5201708	1126503
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+NA)+	723934	772709	834299	657556	644451	632351
CIS-ZEATIN (CAS# 1637-39-4); (M+H)+	22600000	23200000	25500000	22300000	21600000	24900000
CITRAMALATE (CAS# 2306-22-1); (2M+NA)+				5761		14583
CITRAMALATE (CAS# 2306-22-1); (M+NA)+			3428	3010	6784	
CITRATE (CAS# 77-92-9); (M+H)+[-H2O]			2673	1764		
CITRATE (CAS# 77-92-9); (M+NA)+	554114	518791	383988	468570	454458	691980
CMP (CAS# 63-37-6); (M+H)+	142454	130230	154391	145162	133313	105737
CORTICOSTERONE (CAS# 50-22-6); (M+NA)+	2220	3358	5640			
CORTISOL 21-ACETATE (CAS# 50-03-3); (M+H)+	2374		2368			
CORTISONE (CAS# 53-06-5); (M+H)+	125537					
CORTISONE (CAS# 53-06-5); (M+NA)+	1332489			25917		
CREATINE (CAS# 57-00-1); (M+H)+	2758032	2850447	3198698	1850609	1895383	1624853
CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+H)+	8540	9774		11903	8058	14225
CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+NA)+			12759		11481	
CYTIDINE (CAS# 65-46-3); (M+H)+				1867		
CYTIDINE 5'-DIPHOSPHATE (CAS# 63-38-7); (M+H)+	8854					
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+H)+	5497	6449	8492	6149	7752	1839
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+K)+	2202	3365	1325	2489	2933	3310
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+NA)+	3710	2506	4267	5175	4523	3538
CYTOSINE (CAS# 71-30-7); (M+H)+	41196	36192	46565	32682	42966	33588
CYTOSINE (CAS# 71-30-7); (M+NA)+	2286	6745	12165	15515	18428	
D-GALACTOSAMINE (CAS# 7535-00-4); (2M+NA)+			4578			
D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+[-H2O]	492479	450575	546385	680892	600149	587391
D-GLUCOSAMINE 6-SULFATE (CAS# 91674-26-9); (M+H)+	1142	1966			3805	
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+K)+			2154			
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+NA)+				3953	3032	1853
D-MANNOSAMINE (CAS# 14307-02-9); (M+H)+[-H2O]	450091	450575	533052	698933	600149	587391
D-ORNITHINE (CAS# 348-66-3); (M+H)+[-H2O]	4109					1616
D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O]	80206	16070	19244	16559	21909	22382
DAMP (CAS# 653-63-4); (M+H)+		32038				
DECANOATE (CAS# 334-48-5); (2M+NA)+	115841	109445	119670	102023	113640	115731
DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+			2673	1764		
DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+[-H2O]			361837			35731
DEOXYADENOSINE (CAS# 16373-93-6); (M+NA)+		7092		3240	10079	9278
DEOXYCHOLIC ACID (CAS# 83-44-3); (2M+NA)+			1494			
DEOXYCYTIDINE (CAS# 951-77-9); (M+H)+						2760
DEPHOSPHO-COA (CAS# 3633-59-8); (M+2H)+2	3865	2197	3182	1597	1697	1170
DEPHOSPHO-COA (CAS# 3633-59-8); (M+H)+	1419		2294			
DETHIOBIOTIN (CAS# 533-48-2); (M+NA)+	3485	4098	4673	3791	4701	5056
DGDP (CAS# 653-63-4); (M+H)+		32038				5158
DGMP (CAS# 902-04-5); (M+H)+	96824	87134	120876	80671	85172	69036
DI-TERT-BUTYL DICARBONATE (CAS# 24424-99-5); (M+NA)+		5983	3515	4644	9105	7952
DIMETHYL MALEATE (CAS# 624-48-6); (M+NA)+			1901			
DOXYLAMINE (CAS# 469-21-6); (M+H)+						1270
EDTA (CAS# 60-00-4); (M+NA)+						1720
ELAIDIC ACID (CAS# 112-79-8); (M+NA)+	20272	13631		12335	29519	105732
ERUCIC ACID (CAS# 112-86-7); (M+NA)+				1355		
ERYTHRITOL (CAS# 149-32-6); (M+NA)+	7570	6522	6135	8021	7078	6911
ESTRONE (CAS# 53-16-7); (M+H)+						1261
ETHYLMALONIC ACID (CAS# 601-75-2); (M+NA)+	2822	28638	25080	17365	22410	5851
FERULATE (CAS# 1135-24-6); (M+H)+			1401		3945	4651
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M+H)+	57177	55486	59731	50525	55165	67971
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M+NA)+	26223	26604	27705	24643	26560	30725
FOLIC ACID (CAS# 59-30-3); (M+H)+	1589	1922	2693	2358	3838	2482
FOLIC ACID (CAS# 59-30-3); (M+NA)+					1209	
FRUCTOSE (CAS# 57-48-7); (M+NA)+	317429	333248	310794	26870	369167	365044
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+H)+	1440	1484	1690		2449	1756
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+	23721	22649	28504	34014	36811	26529
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+[-H2O]	689002	671826	721822	563377	578687	539037
GDPMANNOSE (CAS# ); (M+H)+	17999	16213		14019		11383
GDPMANNOSE (CAS# ); (M+NA)+	17935	22556	21822		19542	21830
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M+NA)+	12203	12643	22678	14431	9193	20190
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+	612343	613215	752726	545825	510939	725389
GLUCOSE (CAS# 50-99-7); (2M+NA)+					3146	
GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O]	80206	16070	18706	18659	22298	22267
GLUCOSE (CAS# 50-99-7); (M+NA)+	317429	297492	305544	349496	365295	374359
GLUCURONIC ACID (CAS# 6556-12-3); (M+NA)+	1188					
GLUTAMATE (CAS# 56-86-0); (M+H)+	1132835	1658554	1287004	2422532	2274970	1619746
GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O]	1150436	1063213	2236763	1449151	1396293	974809
GLUTAMINE (CAS# 56-85-9); (M+NA)+	125495	123613	123670	119797		125116
GLUTARATE (CAS# 110-94-1); (M+NA)+	8341	5552	8163	4724	5287	4609
GLUTATHIONE (CAS# 27025-41-8); (M+H)+	10400000	7363817	10300000	7589458	7784434	6891647
GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2	9558766	6820918	9645981	5942051	6178238	5172154
GLYCERALDEHYDE (CAS# 367-47-5); (2M+H)+[-H2O]				7431	9486	8896
GLYCERALDEHYDE (CAS# 367-47-5); (2M+NA)+[-H2O]				346136	363613	361184
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+			1535		1330	
GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+	3661		3366			
GUANINE (CAS# 73-40-5); (M+H)+	44599	11043	46618	66446	74089	70136
GUANOSINE (CAS# 118-00-3); (M+H)+	1689				1832	4622
GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M+H)+	5227	8583	8982	8459	9579	13894
GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M+NA)+	1289	2896	2077	2689	2322	4635
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M+H)+	46563	34963	35577	47768	41875	37988
HIPPURATE (CAS# 495-69-2); (M+NA)+	54917	70393	89765	115378	128610	135917
HOMOSERINE (CAS# 672-15-1); (M+H)+	13652	6833	10688	17721	11038	16231
HOMOSERINE (CAS# 672-15-1); (M+NA)+					3444	
HYPOXANTHINE (CAS# 68-94-0); (M+H)+	27204					29945
HYPOXANTHINE (CAS# 68-94-0); (M+NA)+						1911
IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+H)+[-H2O]				2364		
INDOLE (CAS# 120-72-9); (2M+NA)+				4535		
INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+	137112	142064	156591	168060	167831	150670
INOSINE (CAS# 58-63-9); (M+H)+	3006			3083	4316	3549
INOSINE 5'-PHOSPHATE (CAS# 131-99-7); (M+H)+	4791			2736		
ISOLEUCINE (CAS# 73-32-5); (M+H)+	11100000	10700000	11700000	10700000	10900000	10700000
ISOLEUCINE (CAS# 73-32-5); (M+NA)+	88672	77274	104507	82937	82141	87982
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+H)+	1093192	1427913	1612894	1437003	1291427	1627824
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+	5644470	5703286	6463499	5294166	5436907	6437631
KYNURENINE (CAS# 343-65-7); (M+H)+	76034	71966	82265	69844	68832	73392
KYNURENINE (CAS# 343-65-7); (M+NA)+		1605				
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+	6768	11636	10688	11581	11618	12568
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O]	160727	148048	178855	210592	126387	142608
L-ARGININE (CAS# 74-79-3); (M+NA)+	7167	8199	6046	7067	7086	
L-CARNITINE (CAS# 541-15-1); (M+H)+	646162	685530	733052	738046	645877	658990
L-HISTIDINE (CAS# 71-00-1); (M+H)+	2030				4396	
L-HISTIDINOL (CAS# 4836-52-6); (M+NA)+		7112		8029	9167	
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+	2877047	3740868	4160531	3718094	3376189	4158096
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M+H)+	2745859	3312935	3597064	3364274	3075301	3565578
LACTOSE (CAS# 63-42-3); (M+K)+	56880	12131	19020	14199	18207	12724
LACTOSE (CAS# 63-42-3); (M+NA)+	70368	14504	19332	18659	19307	22382
LANOSTEROL (CAS# 79-63-0); (M+NA)+		2583				2247
LANTHIONINE (CAS# 3183-08-2); (M+H)+	4929	6000	6866	4516	4715	
LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+	1040				1685	
LEUCINE (CAS# 328-39-2); (M+H)+	13400000	14600000	15500000	14800000	14800000	14900000
LEUCINE (CAS# 328-39-2); (M+NA)+	98646	105189	104507	82937	85641	88087
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+	7306	9727	9655	9755	10307	7838
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+NA)+		2609		3811		
LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+		5559			25668	
LUMICHROME (CAS# 1086-80-2); (M+NA)+	18426	24700	28874	25275	25714	21701
LYSINE (CAS# 56-87-1); (M+H)+	4281	4089	5355	4897	6326	4925
MALATE (CAS# 636-61-3); (M+NA)+	412419	446917	365246	386753	414771	508606
MALEAMATE (CAS# 557-24-4); (M+H)+	2016	7418	4296	7304	4717	3454
MALTOSE (CAS# 69-79-4); (M+NA)+	80320	16574	20797	17155	22298	22267
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M+NA)+				3953	3032	1853
MELATONIN (CAS# 73-31-4); (M+NA)+	2793					2505
MELIBIOSE (CAS# 585-99-9); (M+K)+	57816	12131	19020	14199	18207	12724
MELIBIOSE (CAS# 585-99-9); (M+NA)+	70368	16070	18706	17155	22298	22382
METHIONINE (CAS# 63-68-3); (M+H)+	912839	871006	942810	1266437	1265766	1206447
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)+		2702				
METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+	106328	138388	156324	176155	151557	150161
METHYLMALONATE (CAS# 516-05-2); (M+NA)+	25357	31066	27432	24529	28090	27965
MEVALONIC ACID (CAS# 674-26-0); (M+NA)+	4966	10858	3903	4086		
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+NA)+	46180			24343	30798	30801
MYO-INOSITOL (CAS# 87-89-8); (M+NA)+	268548	323015	303499	338694	365295	375558
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (2M+NA)+				1588		
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+[-H2O]	112834	76472	94575	104269	94463	56173
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+	158760	157617	173029	195780	199812	186342
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+[-H2O]	58417	58479	61217	67258	74969	64111
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)+	291745	392964	357761	445094	481949	473629
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+	204883	232476	270382	423065	414045	420638
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+[-H2O]	82251	73772	87022	133857	130183	135174
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+	1469292	1328284	1566897	2394976	2482652	2535128
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+	680326	590904	751645	901063	869550	704743
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O]	439517	1874613	885057	1002011	992246	861074
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+NA)+	274795	283216	249676	455234	496405	652665
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+				46706	45300	41083
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+[-H2O]		4223				
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+	115002	127747	111290	127121	130628	143818
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+	45869	48296	55067	80320	79621	73181
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+[-H2O]	37061	35280	32074	59566	60802	54663
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+NA)+	53776	82485	71676	124309	144512	162677
N-ACETYL-L-CYSTEINE (CAS# 616-91-1); (M+H)+		2170				
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+	1392				1514	1604
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+		6909	8138	9261	8775	9716
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+	2794	1958		5491	4892	4469
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+[-H2O]	112834	82813	94575	102255	94463	56173
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+H)+	29187	14058	32530	30790	29094	19374
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+NA)+	63843	66012	48066	64270	66336	64126
N-ALPHA-ACETYL-L-ASPARAGINE (CAS# 4033-40-3); (M+H)+	2290					
N-ALPHA-ACETYL-L-ASPARAGINE (CAS# 4033-40-3); (M+NA)+			2665			
N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+	8228	11334		11268	11561	
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+	7920	8333	5724	5924	5034	8806
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+	38236	32075	26140	25330	21449	
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+	1128069	1047467	1309720	2404441	2261468	1660659
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+NA)+	303304	313068	290654	305809	320259	334417
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O]	21160	20593	20072	18550	18208	
N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+	40380	9930	30415	48385	46362	44371
N1-ACETYLSPERMINE (CAS# 77928-70-2); (M+H)+	38942	41894	21654	19745	50002	80886
NAD (CAS# 53-84-9); (M+2H)+2	956251	973224	1033133	1853436	1982548	808460
NAD (CAS# 53-84-9); (M+H)+	3217042	4362951	4975237	5810174	5817265	3669350
NAD (CAS# 53-84-9); (M+NA)+	152725	162697	142736	207229	245164	265684
NICOTINAMIDE (CAS# 98-92-0); (M+H)+	1310626	1088117	1329619	1262423	1482011	994314
NICOTINAMIDE MONONUCLEOTIDE (CAS# 1094-61-7); (M+H)+				4956	2954	2820
NICOTINAMIDE MONONUCLEOTIDE (CAS# 1094-61-7); (M+NA)+	1820	1533				
NICOTINE (CAS# 54-11-5); (M+H)+	16252					
NICOTINIC ACID ADENINE DINUCLEOTIDE PHOSPHATE (CAS# 5502-96-5); (M+H)+				1124		
NORLEUCINE (CAS# 327-57-1); (M+H)+	14400000	13800000	15200000	14800000	15000000	14900000
NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O]	12900000	12300000	13900000	12500000	12900000	12700000
NORVALINE (CAS# 6600-40-4); (M+H)+	1724017	1642428	1885272	1761619	1809780	1567653
NORVALINE (CAS# 6600-40-4); M+[-CO2H]	1360266	1306483	1457628	1394811	1428892	1261496
O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+	5672291	5572353	6175881	6995974	7329369	7335389
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+NA)+	6674			9137		
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (M+H)+	18638	21477	29677	38634	39882	36016
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (M+NA)+	9740	86918	5681	101946	100379	19377
O-PHOSPHOSERINE (CAS# 407-41-0); (M+H)+	23703	21477	27797	38634	39016	36445
O-PHOSPHOSERINE (CAS# 407-41-0); (M+NA)+	8696	87693	5681	6934	11319	89330
OLEAMIDE (CAS# 301-02-0); (M+H)+				3911		10457
OLEIC ACID (CAS# 112-80-1); (M+H)+	4218	4622				
OLEIC ACID (CAS# 112-80-1); (M+NA)+	682386	1427792	1285193	644514	1383938	610668
OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+	304616	358598	427060	871931	861989	781505
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2	9859245	6612245	9645981	6110058	6178238	5432479
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+	10400000	7521690	10000000	7589458	7940973	6891647
PALATINOSE (CAS# 343336-76-5); (M+NA)+	80206	16574	17039	16559	21909	22267
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+	2178		1091	3346	2658	5300
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+NA)+			1296			2150
PANTOLACTONE (CAS# 599-04-2); (M+H)+[-H2O]				1947	1641	2591
PANTOTHENATE (CAS# 79-83-4); (M+H)+	3882652	4619794	4931595	6625800	6703808	7115810
PANTOTHENATE (CAS# 79-83-4); (M+NA)+	4246610	4091702	4357432	5397087	5596808	5626230
PARAXANTHINE (CAS# 611-59-6); (M+NA)+	14525	10596	15666	14588	17205	13732
PHENYL ACETATE (CAS# 122-79-2); (M+H)+		8688				
PHENYLACETIC ACID (CAS# 103-82-2); (M+H)+		8476				
PHENYLALANINE (CAS# 63-91-2); (M+H)+	12900000	12300000	13900000	12500000	12900000	12700000
PHENYLALANINE (CAS# 63-91-2); (M+NA)+	154617	153189	169659	149489	156679	136631
PHOSPHOCREATINE (CAS# 67-07-2); (M+H)+	92967	92296	100316	89109	75251	45346
PHTHALATE (CAS# 88-99-3); (M+NA)+	10130	4474	4970	3912	6057	4576
PINITOL (CAS# 10284-63-6); (M+NA)+		2702				
PIPECOLATE (CAS# 535-75-1); (M+NA)+	128195	121313	181802	162604	219518	189450
PROLINE (CAS# 147-85-3); (M+H)+	5181208	4964259	5738070	4801724	4668158	3875291
PROLINE (CAS# 147-85-3); (M+NA)+	166756	195204	193338	157177	163862	189793
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+[-H2O]	2190	3242		1308	4927	5424
PROTOPORPHYRIN (CAS# 553-12-8); (M+H)+	16160	11045	23525	5494	7381	11936
PURINE (CAS# 120-73-0); (M+NA)+	4076					
PYRIDOXAL (CAS# 66-72-8); (M+H)+	52833	31734	40301	56492	48200	48724
PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (M+H)+	41975	59804	63689	43898	40891	45569
PYRIDOXINE (CAS# 65-23-6); (M+H)+	1313341	1263008	1447395	1386613	1486084	1452390
PYRROLE-2-CARBOXYLIC ACID (CAS# 634-97-9); (M+H)+		1455				3100
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+	118944	107202	75449	128101	121650	109586
RAFFINOSE (CAS# 512-69-6); (M+K)+	2868	3291	4180	3074	2446	1967
RAFFINOSE (CAS# 512-69-6); (M+NA)+	4858			1564	2801	
RETINOATE (CAS# 302-79-4); (M+H)+				1110		
RIBITOL (CAS# 488-81-3); (M+NA)+	5897	8038	8707	9062	9222	7608
RIBOFLAVIN (CAS# 83-88-5); (M+H)+	16401	17936	21764	24529	28509	30332
RIBOFLAVIN (CAS# 83-88-5); (M+NA)+	19458	24822	30602	34807	42347	43619
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+	229377	199152	222128	186326	189489	195178
S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+	718336	765216	687053	514168	557558	566613
SALICYLAMIDE (CAS# 65-45-2); (M+H)+	68827					
SARCOSINE (CAS# 107-97-1); (M+H)+	135766	131957	157631	67642	69317	58892
SEBACIC ACID (CAS# 111-20-6); (M+NA)+		4675				
SELENOCYSTAMINE (CAS# 2697-61-2); (M+H)+				9224		6242
SERINE (CAS# 56-45-1); (M+H)+	66147	60859	3064	108306	110462	4830
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+	2324303	2314460	2557159	2987273	2807329	2313550
SORBIC ACID (CAS# 110-44-1); (M+H)+				1969	1620	3329
SPERMIDINE (CAS# 124-20-9); (M+H)+	725850	798199	562148	824690	828694	905018
SPERMIDINE (CAS# 124-20-9); (M+NA)+	2465	4329	1838	3544	2589	4579
SPERMINE (CAS# 71-44-3); (M+H)+	20993	15707	8768	12977	11292	11931
SPHINGANINE (CAS# 764-22-7); (M+H)+		10496	17052	7983		13123
SPHINGANINE (CAS# 764-22-7); (M+NA)+	29994		34730		14705	28230
SPHINGOSINE (CAS# 123-78-4); (M+H)+	4723	1516	3317	1047		3741
STACHYOSE (CAS# 54261-98-2); (M+K)+	1646					
STACHYOSE (CAS# 54261-98-2); (M+NA)+	4446				3241	
SUBERIC ACID (CAS# 505-48-6); (M+H)+[-H2O]	3709					
SUBERIC ACID (CAS# 505-48-6); (M+NA)+	78740	28835	26613			32700
SUCROSE (CAS# 57-50-1); (M+NA)+	80320	16574	19244	17155	22298	22382
TAURINE (CAS# 107-35-7); (M+H)+	70554		81051	86316	15665	
TAURINE (CAS# 107-35-7); (M+K)+	3343	4519	14371	5452	1702	
TAURINE (CAS# 107-35-7); (M+NA)+	65985	67266	70096	88304	91261	82070
TAUROCHOLATE (CAS# 81-24-3); (M+NA)+	1349					
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+[-H2O]			6197	1766		
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+	2844	4871	2169			
THEOBROMINE (CAS# 83-67-0); (M+H)+		2655				
THEOBROMINE (CAS# 83-67-0); (M+NA)+	14850	15596			14655	14753
THEOPHYLLINE (CAS# 58-55-9); (M+NA)+	3195	16042	17617	5693	11317	14602
THIAMIN (CAS# 59-43-8); M+	355975	303740	386381	432538	437172	436046
THIAMIN (CAS# 59-43-8); M+[-C6H9NOS]	75945	71855	77402	95566	102835	100001
THREONINE (CAS# 72-19-5); (M+H)+[-H2O]	150137	148048	178969	63857	75349	142608
THYMIDINE 5'-MONOPHOSPHATE (CAS# 365-07-1); (2M+NA)+	66690		65849			20609
THYMIDINE 5'-MONOPHOSPHATE (CAS# 365-07-1); (M+NA)+	3310		1704	1395	3673	
TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+	13109	15729	23513	25294	20294	10787
TRIMETHYLAMINE (CAS# 75-50-3); (M+H)+				17722	19921	20977
TRYPTOPHAN (CAS# 73-22-3); (M+H)+	1960412	2281304	2755957	2211084	2450980	2431648
TRYPTOPHAN (CAS# 73-22-3); (M+NA)+	115340	108923	129567	106204		104991
TYROSINE (CAS# 60-18-4); (M+H)+		5055252		5224982	5437368	4979709
TYROSINE (CAS# 60-18-4); (M+NA)+	11452	14768	11498	13133	15794	12960
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+H)+[-H2O]				9200		
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+NA)+	301850	301229	301130	362189	341646	283150
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+H)+	1143	13070	14635	15734	11987	13350
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+NA)+	6921	16475	5092	9608	7947	10030
URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M+H)+	8450		6206	8344	7618	8404
URATE (CAS# 69-93-2); (M+H)+	18441	17798		29736	30075	28304
URIDINE (CAS# 58-96-8); (M+H)+	2270	2915				
URIDINE (CAS# 58-96-8); (M+NA)+	2496		2104	1199		4493
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M+H)+	32405	1439	1138	4890	4071	4595
UROCANATE (CAS# 104-98-3); (M+H)+	85385	12958	17637	15136	25122	20755
VALINE (CAS# 72-18-4); (M+H)+	1709565	1642428	1836906	1805526	1808187	1567653
VALINE (CAS# 72-18-4); (M+NA)+		3415	13780		17343	20634
XANTHINE (CAS# 69-89-6); (M+H)+	132177	153516	188566	149302	175630	142487
XANTHOSINE (CAS# 146-80-5); (M+H)+	5736	5646	5724	5873	6149	5729
XYLOSE (CAS# 58-86-6); (2M+NA)+[-H2O]		3299	5603	5371	6217	
ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+	22600000	23400000	24900000	23000000	21600000	24600000
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+H)+	179.0952	1.492		7157331
(S)-DIHYDROOROTATE (CAS# 5988-19-2); (M+H)+	158.0321	0.77		1149667
1-(5'-PHOSPHORIBOSYL)-5-AMINO-4-IMIDAZOLECARBOXAMIDE (CAS# 3031-94-5); (M+H)+	338.0643	0.832		65110
1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+	101.0481	0.86		5460234
1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+	281.1113	2.999		27476
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O]	356.2892	22.847		5283468
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+	356.2925	22.689		5283468
10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+NA)+	188.1427	13.437		6991989
11-DEOXYCORTISOL (CAS# 152-58-9); (M+NA)+	346.215	15.74		440707
16:0 LYSO PC (CAS# 17364-16-8); (M+H)+	495.33	22.241		460602
16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+	495.3325	22.25		460602
16:0-18:0 PC (CAS# 59403-51-9); (M+H)+	761.5901	25.437		18631368
16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+	761.5935	25.434		18631368
18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+	481.3138	22.65		9547068
2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE (CAS# 1032-65-1); (M+H)+	307.0543	0.727		13945
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+	267.0955	1.775		187790
2-AMINO-2-METHYLPROPANOATE (CAS# 62-57-7); (M+H)+	103.0624	1.394		22316286
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+NA)+	164.0698	0.763		439268
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M+NA)+	118.0639	3.541		853180
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M+NA)+	150.0349	3.384		11427
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+H)+	146.0568	4.09		12046
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+NA)+	146.0587	3.562		12046
2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O]	87.069	1.14		9023
20:0 LYSO PC (CAS# 108341-80-6); (M+H)+	551.3897	23.185		24779473
20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+	551.3976	22.963		24779473
3'-CMP (CAS# 63-37-6); (M+H)+	323.0495	0.785		66535
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA)+	182.0589	3.804		9378
3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O]	103.0636	1.821		64956
3-DEHYDROXYCARNITINE (CAS# 407-64-7); (M+H)+	145.1098	0.665		725
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+	162.0526	1.649		1662
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+[-H2O]	162.0541	1.649		1662
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+NA)+	162.0535	1.645		1662
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O]	122.0372	4.825		101
3-HYDROXYKYNURENINE (CAS# 2147-61-7); (M+H)+	224.0775	1.457		11811
3-METHOXYTYROSINE (CAS# 4214-13-5); (M+H)+	211.0829	2.002		9307
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+NA)+	146.0587	3.562		12284
3-METHYLADENINE (CAS# 5142-23-4); (M+NA)+	149.0715	0.926		1673
3-METHYLXANTHINE (CAS# 1076-22-8); (M+H)+	166.0498	2.241		70639
3-PHOSPHOGLYCERATE (CAS# ); (M+NA)+	185.9923	0.779		439183
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+	145.0743	1.82		18189
4-AMINOBENZOATE (CAS# 150-13-0); (M+H)+	137.0478	2.775		978
4-AMINOBUTANOATE (CAS# 56-12-2); (M+H)+	103.0624	1.24		119
4-COUMARATE (CAS# 501-98-4); (M+NA)+	164.0464	6.9		637542
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M+H)+	189.0419	4.923		3845
4-HYDROXY-3-METHOXY-BENZENEMETHANOL (CAS# 498-00-0); (M+H)+[-H2O]	154.0641	3.911		62348
4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+	131.0592	0.622		440015
4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M+H)+	173.0476	3.302		10243
5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+H)+	251.1023	2.752		439182
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+	297.0898	4.467		439176
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+	297.0897	4.469		439176
5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+	131.0592	0.622		137
5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+	117.0787	0.652		138
5-OXOPROLINE (CAS# 4042-36-8); (M+H)+	129.0427	1.177		7405
5-OXOPROLINE (CAS# 4042-36-8); (M+NA)+	129.0436	1.179		7405
5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O]	386.3545	24.594		65728
ABRINE (CAS# 526-31-8); (M+H)+	218.107	3.591		160511
ACETYLCHOLINE (CAS# 51-84-3); M+	146.1173	3.929		187
ADENINE (CAS# 73-24-5); (M+H)+	135.0547	0.883		190
ADENOSINE (CAS# 58-61-7); (M+H)+	267.0955	1.776		60961
ADENOSINE 5'-DIPHOSPHATE (CAS# 58-64-0); (M+H)+	427.0294	0.862		6022
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+	347.0631	0.911		6083
ADIPIC ACID (CAS# 124-04-9 ); (M+NA)+	146.0587	3.562		196
ADP-RIBOSE (CAS# ); (M+H)+	559.0696	0.763		33576
ADP-RIBOSE (CAS# ); (M+H)+[-H2O]	559.0714	1.013		33576
ADP-RIBOSE (CAS# ); (M+NA)+	559.0708	0.752		33576
ADPGLUCOSE (CAS# ); (M+H)+	589.0801	0.917		16500
ADPGLUCOSE (CAS# ); (M+NA)+	589.0813	0.915		16500
ALANINE (CAS# 56-41-7); (2M+H)+[-H2O]	89.0476	1.208		5950
ALANINE (CAS# 56-41-7); (M+H)+	89.048	0.981		5950
ALLANTOIN (CAS# 97-59-6); (M+NA)+	158.0428	0.652		439714
ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O]	180.0623	1.671		439507
ALLOSE (CAS# 2595-97-3); (M+NA)+[-H2O]	180.0641	1.645		439507
ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M+NA)+	260.0286	0.701		123912
ANDROSTERONE (CAS# 53-41-8); (M+NA)+	290.2253	19.859		5879
ANTHRANILATE (CAS# 118-92-3); (M+H)+	137.0477	5.304		227
ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O]	176.0329	0.812		54670067
ASPARTATE (CAS# 56-84-8); (M+H)+	133.0378	0.794		5960
AZELAIC ACID (CAS# 123-99-9); (M+NA)+	188.1055	10.785		2266
BETA-ALANINE (CAS# 107-95-9); (M+H)+	89.0483	0.662		239
BETA-MALTOSE (CAS# 69-79-4); (M+NA)+	342.1159	0.734		439186
BETAINE (CAS# 107-43-7); (M+H)+	117.0787	0.649		247
BETAINE (CAS# 107-43-7); (M+NA)+	117.0786	0.544		247
BILIVERDIN (CAS# 114-25-0); (M+H)+	582.2506	18.482		5280353
BILIVERDIN (CAS# 114-25-0); (M+NA)+	582.2493	18.486		5280353
BIOTIN (CAS# 58-85-5); (2M+NA)+	244.0893	6.278		11966127
BIOTIN (CAS# 58-85-5); (M+H)+	244.0889	6.278		11966127
BIOTIN (CAS# 58-85-5); (M+H)+[-H2O]	244.0903	6.279		11966127
BIOTIN (CAS# 58-85-5); (M+NA)+	244.0894	6.278		11966127
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+H)+	390.2779	23.083		8343
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+	390.2771	23.082		8343
BIURET (CAS# 108-19-0); (M+NA)+	103.0383	1.089		7913
BOC-ALA-OH (CAS# 15761-38-3); (M+NA)+	189.1019	9.51		85082
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+H)+[-H2O]	643.5056	23.2		46891735
CAFFEINE (CAS# 58-08-2); (M+H)+	194.0808	5.877		2519
CAFFEINE (CAS# 58-08-2); (M+NA)+	194.0811	5.89		2519
CAPECITABINE (CAS# 154361-50-9); (M+NA)+	359.1481	13.487		60953
CELLOBIOSE (CAS# 528-50-7); (M+NA)+	342.1159	0.734		294
CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O]	386.3545	24.594		5997
CHOLINE (CAS# 62-49-7); M+	104.1079	0.629		305
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+	183.0662	0.658		1014
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+NA)+	183.066	0.603		1014
CIS-ZEATIN (CAS# 1637-39-4); (M+H)+	219.1121	3.867		688597
CITRAMALATE (CAS# 2306-22-1); (2M+NA)+	148.038	1.248		441696
CITRAMALATE (CAS# 2306-22-1); (M+NA)+	148.0372	1.239		441696
CITRATE (CAS# 77-92-9); (M+H)+[-H2O]	192.0258	0.778		311
CITRATE (CAS# 77-92-9); (M+NA)+	192.0273	1.026		311
CMP (CAS# 63-37-6); (M+H)+	323.0495	0.749		6131
CORTICOSTERONE (CAS# 50-22-6); (M+NA)+	346.2171	15.43		5753
CORTISOL 21-ACETATE (CAS# 50-03-3); (M+H)+	404.2176	15.997		5744
CORTISONE (CAS# 53-06-5); (M+H)+	360.1936	13.418		222786
CORTISONE (CAS# 53-06-5); (M+NA)+	360.1938	13.421		222786
CREATINE (CAS# 57-00-1); (M+H)+	131.0697	0.661		586
CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+H)+	114.0612	0.644		71309782
CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+NA)+	114.0629	0.641		71309782
CYTIDINE (CAS# 65-46-3); (M+H)+	243.085	0.862		6175
CYTIDINE 5'-DIPHOSPHATE (CAS# 63-38-7); (M+H)+	403.0189	0.757		6132
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+H)+	488.1057	0.655		13804
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+K)+	488.1098	0.808		13804
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+NA)+	488.1026	0.656		13804
CYTOSINE (CAS# 71-30-7); (M+H)+	111.0439	0.747		597
CYTOSINE (CAS# 71-30-7); (M+NA)+	111.0439	0.72		597
D-GALACTOSAMINE (CAS# 7535-00-4); (2M+NA)+	179.0799	0.782		3034366
D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+[-H2O]	179.0803	0.863		3034366
D-GLUCOSAMINE 6-SULFATE (CAS# 91674-26-9); (M+H)+	259.0345	0.699		3330962
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+K)+	260.0298	0.681		5958
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+NA)+	260.0286	0.701		5958
D-MANNOSAMINE (CAS# 14307-02-9); (M+H)+[-H2O]	179.0803	0.863		3034366
D-ORNITHINE (CAS# 348-66-3); (M+H)+[-H2O]	132.0888	0.496		6262
D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O]	180.0631	0.734		90008
DAMP (CAS# 653-63-4); (M+H)+	331.0668	0.94		12599
DECANOATE (CAS# 334-48-5); (2M+NA)+	172.1451	22.766		2969
DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+	174.0152	0.78		210328
DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+[-H2O]	174.0148	1.027		210328
DEOXYADENOSINE (CAS# 16373-93-6); (M+NA)+	251.1025	1.849		13730
DEOXYCHOLIC ACID (CAS# 83-44-3); (2M+NA)+	392.2951	21.56		222528
DEOXYCYTIDINE (CAS# 951-77-9); (M+H)+	227.0922	1.264		13711
DEPHOSPHO-COA (CAS# 3633-59-8); (M+2H)+2	687.1482	3.808		444485
DEPHOSPHO-COA (CAS# 3633-59-8); (M+H)+	687.1442	3.831		444485
DETHIOBIOTIN (CAS# 533-48-2); (M+NA)+	214.1326	8.517		445027
DGDP (CAS# 653-63-4); (M+H)+	427.0281	1.192		439220
DGMP (CAS# 902-04-5); (M+H)+	347.0618	1.256		6994968
DI-TERT-BUTYL DICARBONATE (CAS# 24424-99-5); (M+NA)+	218.1141	5.664		90495
DIMETHYL MALEATE (CAS# 624-48-6); (M+NA)+	144.0413	4.811		5271565
DOXYLAMINE (CAS# 469-21-6); (M+H)+	270.1722	5.858		3162
EDTA (CAS# 60-00-4); (M+NA)+	292.0888	1.246		6049
ELAIDIC ACID (CAS# 112-79-8); (M+NA)+	282.2564	22.742		637517
ERUCIC ACID (CAS# 112-86-7); (M+NA)+	338.3215	23.459		5281116
ERYTHRITOL (CAS# 149-32-6); (M+NA)+	122.0589	0.648		222285
ESTRONE (CAS# 53-16-7); (M+H)+	270.1607	16.331		5870
ETHYLMALONIC ACID (CAS# 601-75-2); (M+NA)+	132.0433	2.93		11756
FERULATE (CAS# 1135-24-6); (M+H)+	194.0563	8.467		445858
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M+H)+	785.1563	6.424		643975
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M+NA)+	785.1546	6.431		643975
FOLIC ACID (CAS# 59-30-3); (M+H)+	441.1388	5.832		6037
FOLIC ACID (CAS# 59-30-3); (M+NA)+	441.141	5.846		6037
FRUCTOSE (CAS# 57-48-7); (M+NA)+	180.0635	0.642		5984
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+H)+	86.0369	2.099		7302
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+	250.0633	0.941		123938
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+[-H2O]	250.0626	0.963		123938
GDPMANNOSE (CAS# ); (M+H)+	605.0715	0.779		18396
GDPMANNOSE (CAS# ); (M+NA)+	605.0716	0.754		18396
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M+NA)+	346.1401	8.516		6466
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+	346.1417	8.516		6466
GLUCOSE (CAS# 50-99-7); (2M+NA)+	180.0619	0.595		5793
GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O]	180.0631	0.734		5793
GLUCOSE (CAS# 50-99-7); (M+NA)+	180.0635	0.616		5793
GLUCURONIC ACID (CAS# 6556-12-3); (M+NA)+	194.0433	0.977		94715
GLUTAMATE (CAS# 56-86-0); (M+H)+	147.0536	0.63		33032
GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O]	147.0535	0.626		33032
GLUTAMINE (CAS# 56-85-9); (M+NA)+	146.0686	0.608		5961
GLUTARATE (CAS# 110-94-1); (M+NA)+	132.043	2.056		743
GLUTATHIONE (CAS# 27025-41-8); (M+H)+	612.1519	1.333		124886
GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2	612.1565	1.324		124886
GLYCERALDEHYDE (CAS# 367-47-5); (2M+H)+[-H2O]	90.0315	1.648		79014
GLYCERALDEHYDE (CAS# 367-47-5); (2M+NA)+[-H2O]	90.0324	1.644		79014
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+	449.3138	20.316		9548796
GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+	433.3218	21.825		115245
GUANINE (CAS# 73-40-5); (M+H)+	151.0485	0.969		764
GUANOSINE (CAS# 118-00-3); (M+H)+	283.0944	1.799		6802
GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M+H)+	589.0801	0.917		451
GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M+NA)+	589.0813	0.915		451
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M+H)+	363.0582	0.929		6804
HIPPURATE (CAS# 495-69-2); (M+NA)+	179.0584	4.825		464
HOMOSERINE (CAS# 672-15-1); (M+H)+	119.0593	0.705		12647
HOMOSERINE (CAS# 672-15-1); (M+NA)+	119.0588	0.628		12647
HYPOXANTHINE (CAS# 68-94-0); (M+H)+	136.0397	0.927		790
HYPOXANTHINE (CAS# 68-94-0); (M+NA)+	136.0389	0.818		790
IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+H)+[-H2O]	236.1038	12.858		10444113
INDOLE (CAS# 120-72-9); (2M+NA)+	117.0569	6.531		798
INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+	159.0682	1.784		800
INOSINE (CAS# 58-63-9); (M+H)+	268.0828	1.756		6021
INOSINE 5'-PHOSPHATE (CAS# 131-99-7); (M+H)+	348.0437	1.326		8582
ISOLEUCINE (CAS# 73-32-5); (M+H)+	131.0947	1.507		6306
ISOLEUCINE (CAS# 73-32-5); (M+NA)+	131.0944	1.595		6306
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+H)+	210.1256	13.187		5281166
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+	210.1256	13.188		5281166
KYNURENINE (CAS# 343-65-7); (M+H)+	208.0839	2.198		161166
KYNURENINE (CAS# 343-65-7); (M+NA)+	208.0833	2.195		161166
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+	119.0593	0.705		99289
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O]	119.0586	0.629		99289
L-ARGININE (CAS# 74-79-3); (M+NA)+	174.111	0.576		6322
L-CARNITINE (CAS# 541-15-1); (M+H)+	161.1051	0.641		10917
L-HISTIDINE (CAS# 71-00-1); (M+H)+	155.0683	0.718		6274
L-HISTIDINOL (CAS# 4836-52-6); (M+NA)+	141.0892	0.854		165271
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+	206.084	3.616		16217285
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M+H)+	138.0454	5.359		227
LACTOSE (CAS# 63-42-3); (M+K)+	342.1163	0.73		440995
LACTOSE (CAS# 63-42-3); (M+NA)+	342.1159	0.734		440995
LANOSTEROL (CAS# 79-63-0); (M+NA)+	426.389	23.318		246983
LANTHIONINE (CAS# 3183-08-2); (M+H)+	208.0513	0.915		102950
LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+	343.2706	17.956		168381
LEUCINE (CAS# 328-39-2); (M+H)+	131.0947	1.606		6106
LEUCINE (CAS# 328-39-2); (M+NA)+	131.0944	1.604		6106
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+	336.2283	20.721		5280492
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+NA)+	336.2326	20.748		5280492
LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+	376.2944	22.401		9903
LUMICHROME (CAS# 1086-80-2); (M+NA)+	242.0818	10.929		5326566
LYSINE (CAS# 56-87-1); (M+H)+	146.1049	0.514		5962
MALATE (CAS# 636-61-3); (M+NA)+	134.0217	0.778		222656
MALEAMATE (CAS# 557-24-4); (M+H)+	115.0262	0.895		5280451
MALTOSE (CAS# 69-79-4); (M+NA)+	342.1159	0.734		439186
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M+NA)+	260.0286	0.701		439198
MELATONIN (CAS# 73-31-4); (M+NA)+	232.1228	8.547		896
MELIBIOSE (CAS# 585-99-9); (M+K)+	342.1163	0.73		440658
MELIBIOSE (CAS# 585-99-9); (M+NA)+	342.1159	0.734		440658
METHIONINE (CAS# 63-68-3); (M+H)+	149.0513	0.994		6137
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)+	194.0799	0.909		94214
METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+	224.1402	16.11		5281929
METHYLMALONATE (CAS# 516-05-2); (M+NA)+	118.0271	1.29		487
MEVALONIC ACID (CAS# 674-26-0); (M+NA)+	148.075	1.651		439230
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+NA)+	146.0587	3.562		73917
MYO-INOSITOL (CAS# 87-89-8); (M+NA)+	180.0634	0.616		892
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (2M+NA)+	221.0921	0.699		446101
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+[-H2O]	221.0887	0.816		446101
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+	189.0637	1.281		185
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+[-H2O]	189.064	1.278		185
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)+	189.0639	1.278		185
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+	191.0616	4.088		448580
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+[-H2O]	191.0614	4.089		448580
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+	191.0619	4.089		448580
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+	147.0532	0.824		65249
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O]	147.0536	0.831		65249
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+NA)+	147.0542	0.804		65249
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+	131.0576	1.177		88064
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+[-H2O]	131.0582	1.701		88064
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+	131.0586	1.472		88064
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+	175.0481	0.944		65065
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+[-H2O]	175.048	0.935		65065
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+NA)+	175.0489	0.94		65065
N-ACETYL-L-CYSTEINE (CAS# 616-91-1); (M+H)+	324.0424	3.386		12035
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+	173.1037	7.23		75619
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+	173.1051	7.214		75619
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+	207.0906	7.735		74839
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+[-H2O]	221.0887	0.816		35717
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+H)+	309.1067	0.743		439197
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+NA)+	309.1056	0.722		439197
N-ALPHA-ACETYL-L-ASPARAGINE (CAS# 4033-40-3); (M+H)+	174.0636	0.886		99715
N-ALPHA-ACETYL-L-ASPARAGINE (CAS# 4033-40-3); (M+NA)+	174.0633	0.79		99715
N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+	188.1149	0.893		92907
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+	127.0992	7.969		13017
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+	127.0987	7.964		13017
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+	147.0536	0.63		4376
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+NA)+	147.0541	0.639		4376
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O]	161.0698	2.029		439377
N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+	137.0476	0.468		5570
N1-ACETYLSPERMINE (CAS# 77928-70-2); (M+H)+	244.2252	0.729		916
NAD (CAS# 53-84-9); (M+2H)+2	663.1118	1.022		5893
NAD (CAS# 53-84-9); (M+H)+	663.1094	1.006		5893
NAD (CAS# 53-84-9); (M+NA)+	663.1081	1.024		5893
NICOTINAMIDE (CAS# 98-92-0); (M+H)+	122.0484	1.125		936
NICOTINAMIDE MONONUCLEOTIDE (CAS# 1094-61-7); (M+H)+	334.0559	1.033		14180
NICOTINAMIDE MONONUCLEOTIDE (CAS# 1094-61-7); (M+NA)+	334.0557	0.677		14180
NICOTINE (CAS# 54-11-5); (M+H)+	162.1149	1.246		157672
NICOTINIC ACID ADENINE DINUCLEOTIDE PHOSPHATE (CAS# 5502-96-5); (M+H)+	744.0543	1.885		52942300
NORLEUCINE (CAS# 327-57-1); (M+H)+	131.0947	1.606		21236
NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O]	183.0895	2.527		688100
NORVALINE (CAS# 6600-40-4); (M+H)+	117.0794	0.875		65098
NORVALINE (CAS# 6600-40-4); M+[-CO2H]	117.08	0.876		65098
O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+	203.116	0.917		18230
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+NA)+	185.0072	0.625		106
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (M+H)+	185.0082	0.828		106
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (M+NA)+	185.0105	0.736		106
O-PHOSPHOSERINE (CAS# 407-41-0); (M+H)+	185.0082	0.82		68841
O-PHOSPHOSERINE (CAS# 407-41-0); (M+NA)+	185.0106	0.719		68841
OLEAMIDE (CAS# 301-02-0); (M+H)+	281.2694	22.605		5283387
OLEIC ACID (CAS# 112-80-1); (M+H)+	282.2542	22.553		445639
OLEIC ACID (CAS# 112-80-1); (M+NA)+	282.2565	22.532		445639
OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+	289.1273	1.208		7018721
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2	612.1565	1.324		65359
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+	612.1519	1.333		65359
PALATINOSE (CAS# 343336-76-5); (M+NA)+	342.1156	0.734		439559
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+	399.3314	21.286		11953816
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+NA)+	399.3333	21.287		11953816
PANTOLACTONE (CAS# 599-04-2); (M+H)+[-H2O]	130.0625	3.293		439368
PANTOTHENATE (CAS# 79-83-4); (M+H)+	219.1106	3.294		6613
PANTOTHENATE (CAS# 79-83-4); (M+NA)+	219.1107	3.295		6613
PARAXANTHINE (CAS# 611-59-6); (M+NA)+	180.0648	4.266		4687
PHENYL ACETATE (CAS# 122-79-2); (M+H)+	136.0535	3.911		999
PHENYLACETIC ACID (CAS# 103-82-2); (M+H)+	136.0535	3.911		999
PHENYLALANINE (CAS# 63-91-2); (M+H)+	165.0789	2.527		6140
PHENYLALANINE (CAS# 63-91-2); (M+NA)+	165.0789	2.527		6140
PHOSPHOCREATINE (CAS# 67-07-2); (M+H)+	211.0362	0.65		9548602
PHTHALATE (CAS# 88-99-3); (M+NA)+	166.0279	4.843		1017
PINITOL (CAS# 10284-63-6); (M+NA)+	194.0799	0.909		164619
PIPECOLATE (CAS# 535-75-1); (M+NA)+	129.0782	1.147		849
PROLINE (CAS# 147-85-3); (M+H)+	115.0637	0.689		145742
PROLINE (CAS# 147-85-3); (M+NA)+	115.0635	0.686		145742
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+[-H2O]	352.2246	16.911		5280360
PROTOPORPHYRIN (CAS# 553-12-8); (M+H)+	562.262	22.832		4971
PURINE (CAS# 120-73-0); (M+NA)+	120.0446	1.57		1044
PYRIDOXAL (CAS# 66-72-8); (M+H)+	167.0566	1.198		1050
PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (M+H)+	247.0251	1.323		1051
PYRIDOXINE (CAS# 65-23-6); (M+H)+	169.0739	1.142		1054
PYRROLE-2-CARBOXYLIC ACID (CAS# 634-97-9); (M+H)+	111.0317	3.302		12473
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+	302.2449	22.135		79050
RAFFINOSE (CAS# 512-69-6); (M+K)+	504.1702	0.886		439242
RAFFINOSE (CAS# 512-69-6); (M+NA)+	504.1714	0.744		439242
RETINOATE (CAS# 302-79-4); (M+H)+	300.2061	20.588		444795
RIBITOL (CAS# 488-81-3); (M+NA)+	152.0679	0.643		94154
RIBOFLAVIN (CAS# 83-88-5); (M+H)+	376.1385	7.611		493570
RIBOFLAVIN (CAS# 83-88-5); (M+NA)+	376.1393	7.611		493570
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+	384.1216	1.497		439155
S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+	398.1371	0.737		34755
SALICYLAMIDE (CAS# 65-45-2); (M+H)+	137.0477	5.304		5147
SARCOSINE (CAS# 107-97-1); (M+H)+	89.0483	0.662		1088
SEBACIC ACID (CAS# 111-20-6); (M+NA)+	202.1221	13.009		5192
SELENOCYSTAMINE (CAS# 2697-61-2); (M+H)+	247.9316	0.511		115119
SERINE (CAS# 56-45-1); (M+H)+	105.0429	0.916		617
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+	257.103	0.632		439285
SORBIC ACID (CAS# 110-44-1); (M+H)+	112.0521	3.293		643460
SPERMIDINE (CAS# 124-20-9); (M+H)+	145.1582	0.54		1102
SPERMIDINE (CAS# 124-20-9); (M+NA)+	145.1572	0.543		1102
SPERMINE (CAS# 71-44-3); (M+H)+	202.2153	0.533		1103
SPHINGANINE (CAS# 764-22-7); (M+H)+	301.2954	20.954		644260
SPHINGANINE (CAS# 764-22-7); (M+NA)+	301.2952	20.996		644260
SPHINGOSINE (CAS# 123-78-4); (M+H)+	299.2811	20.388		5280335
STACHYOSE (CAS# 54261-98-2); (M+K)+	666.2171	0.763		439531
STACHYOSE (CAS# 54261-98-2); (M+NA)+	666.2187	0.772		439531
SUBERIC ACID (CAS# 505-48-6); (M+H)+[-H2O]	174.0907	8.303		10457
SUBERIC ACID (CAS# 505-48-6); (M+NA)+	174.0907	8.307		10457
SUCROSE (CAS# 57-50-1); (M+NA)+	342.1159	0.734		5988
TAURINE (CAS# 107-35-7); (M+H)+	125.0157	0.734		1123
TAURINE (CAS# 107-35-7); (M+K)+	125.0149	0.658		1123
TAURINE (CAS# 107-35-7); (M+NA)+	125.0146	0.633		1123
TAUROCHOLATE (CAS# 81-24-3); (M+NA)+	515.2901	18.181		6675
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+[-H2O]	483.3013	22.079		439763
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+	483.3048	21.876		439763
THEOBROMINE (CAS# 83-67-0); (M+H)+	180.0661	3.46		5429
THEOBROMINE (CAS# 83-67-0); (M+NA)+	180.0644	3.51		5429
THEOPHYLLINE (CAS# 58-55-9); (M+NA)+	180.0648	4.275		2153
THIAMIN (CAS# 59-43-8); M+	265.1122	0.646		1130
THIAMIN (CAS# 59-43-8); M+[-C6H9NOS]	265.1128	0.646		1130
THREONINE (CAS# 72-19-5); (M+H)+[-H2O]	119.0586	0.724		6288
THYMIDINE 5'-MONOPHOSPHATE (CAS# 365-07-1); (2M+NA)+	322.0542	1.358		12803287
THYMIDINE 5'-MONOPHOSPHATE (CAS# 365-07-1); (M+NA)+	322.0584	1.728		12803287
TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+	131.0592	0.622		5810
TRIMETHYLAMINE (CAS# 75-50-3); (M+H)+	59.0738	0.735		1146
TRYPTOPHAN (CAS# 73-22-3); (M+H)+	204.0898	3.615		6305
TRYPTOPHAN (CAS# 73-22-3); (M+NA)+	204.0898	3.616		6305
TYROSINE (CAS# 60-18-4); (M+H)+	181.0739	1.302		6057
TYROSINE (CAS# 60-18-4); (M+NA)+	181.0756	1.294		6057
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+H)+[-H2O]	607.0858	1.065		23724461
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+NA)+	607.0807	0.784		23724461
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+H)+	607.0794	1.362		445675
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+NA)+	607.0774	1.446		445675
URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M+H)+	156.0159	1.255		6971263
URATE (CAS# 69-93-2); (M+H)+	168.0292	1.017		1175
URIDINE (CAS# 58-96-8); (M+H)+	244.0671	1.427		6029
URIDINE (CAS# 58-96-8); (M+NA)+	244.0696	1.102		6029
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M+H)+	324.0384	1.012		6030
UROCANATE (CAS# 104-98-3); (M+H)+	138.0436	0.98		736715
VALINE (CAS# 72-18-4); (M+H)+	117.0794	0.875		6287
VALINE (CAS# 72-18-4); (M+NA)+	117.0784	0.722		6287
XANTHINE (CAS# 69-89-6); (M+H)+	152.033	1.255		1188
XANTHOSINE (CAS# 146-80-5); (M+H)+	284.0756	2.276		64959
XYLOSE (CAS# 58-86-6); (2M+NA)+[-H2O]	150.0541	1.757		135191
ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+	219.1121	3.867		449093
METABOLITES_END
#END