#METABOLOMICS WORKBENCH araskind_20170619_105515 DATATRACK_ID:984 STUDY_ID:ST000689 ANALYSIS_ID:AN001063 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                      	NEGATIVE
#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
(S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M-H)-	4740	1897	1593			
(S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)-	140844	116717	147253	91699	86680	78862
(S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)-	7960	7724		5960	6015	6859
1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)-	12670	14203	13569	19175	17962	24468
16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)-	7199	5631	11162	4898	4833	8070
16:0-18:0 PC (CAS# 59403-51-9); (M+CL)-	36433	34060	27866	23344	15693	25516
16:0-18:0 PC (CAS# 59403-51-9); (M+HCOO)-	139697	84967	179778	83033	74737	128126
18:0 LYSO-PE (CAS# 69747-55-3); (M-H)-	3639	3258	6079	2701	1721	3366
2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE (CAS# 1032-65-1); (M-H)-				2422		
2-AMINO-2-METHYLPROPANOATE (CAS# 62-57-7); (M-H)-	1619		2103	2170	2370	
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)-	1005					
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+HCOO)-	4458	4210	3514	3170	4696	4361
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)-	38417	32007	39584	22511	30114	30266
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M-H)-	2448		2404	1233	1837	2762
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)-	33487	15573	17123	13588	15476	20046
2-METHYLMALEATE (CAS# 498-23-7); (M-H)-	30504	12639	20451	48018	22213	4434
3'-CMP (CAS# 63-37-6); (M-H)-		12946				7627
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)-	34801	36226	38796	74044	74987	86524
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)-	654093	1249002	1479878	4787838	3459119	4726423
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)-	35443	18545	18858	16615	17995	22049
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)-	7038	2188	2163	2098	2595	3513
3-PHOSPHOGLYCERATE (CAS# ); (M-H)-				1653		
3-SULFINO-L-ALANINE (CAS# 1115-65-7); (M-H)-	11228	11679	25850	23457	23703	18808
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)-	15667	14006	18757	19964	20852	17439
4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M-H)-	101718	86383	88626	111362	114323	108808
4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)-	123942	103225	132122	85432	79474	70755
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)-	125540	104961	132122	79114	79474	78252
4-NITROPHENOL (CAS# 100-02-7); (M-H)-	30158	289808	30006	24914	33308	30194
4-PYRIDOXATE (CAS# 82-82-6); (M-H)-	3453	4096	4249	4785	5771	7831
4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M-H)-	1038			2146		1628
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)-	384488	326862	406222	289147	314394	343021
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)-	33850	28028	39232	24282	27318	26818
5-AMINOLEVULINATE (CAS# 106-60-5); (M-H)-	92501	86383	89587	113048	114323	109761
5-OXOPROLINE (CAS# 4042-36-8); (M-H)-	6086104	5697745	6343257	5217479	5683229	5379613
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)-	7038	2188	2163	2098	2595	3513
6-HYDROXYNICOTINATE (CAS# 5006-66-6); (M-H)-				1308	5566	
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)-	102620	79023	81724	84666	70384	62039
ADIPIC ACID (CAS# 124-04-9 ); (M-H)-	35443	21432	19173	16615	18009	28504
ADP-RIBOSE (CAS# ); (M-H)-	5147	8664	5818	5279	5746	8878
ADPGLUCOSE (CAS# ); (M-H)-	35225	37561	40409	40607	41560	41221
ALANINE (CAS# 56-41-7); (M-H)-	13252	14202	14356	16974	17071	15509
ALLANTOIN (CAS# 97-59-6); (M-H)-	5983	6133	5027	4627	5254	5334
ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O]	1355270	1249002	1509300	4616038	4644533	4726423
ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M-H)-			2641			
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)-	31971	25295	28344	20795	21441	21234
ARABITOL (CAS# 7643-75-6); (M+CL)-	6730	6152	5918		4059	4342
ARACHIDIC ACID (CAS# 506-30-9); (M-H)-	1710	1401	3562	1625	1787	2056
ARACHIDONATE (CAS# 506-32-1); (M-H)-	17160	11764	20488	10784	9561	13551
ASPARTATE (CAS# 56-84-8); (M-H)-		82324	114588	69995	59277	45321
AZELAIC ACID (CAS# 123-99-9); (M-H)-	42462	17155	19328	12929	19040	19448
BEHENIC ACID (CAS# 112-85-6); (M-H)-	3779	2215	4551	2346	2278	3482
BETA-ALANINE (CAS# 107-95-9); (M-H)-	8725			16974	17071	15958
BETA-MALTOSE (CAS# 69-79-4); (M+CL)-	149032	42281	41143	45008	52045	54627
BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)-	1588					
BIOTIN (CAS# 58-85-5); (M+CL)-		1743		3013	3380	3580
BIOTIN (CAS# 58-85-5); (M-H)-	6995	7750	9408	14308	15619	14894
CELLOBIOSE (CAS# 528-50-7); (M+CL)-	144340	40384	41143	46372	52045	56319
CHOLESTEROL HYDROGEN SULFATE (CAS# 1256-86-6); (M-H)-	28556					
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+HCOO)-	13301	11121	16083	11267	7584	6523
CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)-	1051	1295	3070			1534
CIS-ACONITATE (CAS# 585-84-2); (M-H)-	1064136	1012139	1140730	1025386	977206	1108998
CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)-	58069	39652	53850	35389	25915	48568
CIS-ZEATIN (CAS# 1637-39-4); (M+CL)-	2836840	2912428	3250876	2963188	2782617	3385485
CIS-ZEATIN (CAS# 1637-39-4); (M-H)-	2916230	3051074	3404846	3006335	2852558	3250941
CITRAMALATE (CAS# 2306-22-1); (M-H)-	17108	37604	41530	56555	65646	129813
CITRATE (CAS# 77-92-9); (M-H)-	10600000	9426432	10100000	11100000	11100000	11600000
CITRULLINE (CAS# 372-75-8); (M-H)-	2884	2256		2071	1178	3020
CMP (CAS# 63-37-6); (M-H)-		12946				
CORTISONE (CAS# 53-06-5); (M+CL)-	1448538	1560		20191		
CORTISONE (CAS# 53-06-5); (M+HCOO)-	1099613	1646		20134	1339	
CREATINE (CAS# 57-00-1); (M-H)-				5455		
CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)-	40847	17292	19328	13855	21571	20021
CYTIDINE (CAS# 65-46-3); (M-H)-	5165	15555	8710	6668	16925	7581
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)-	39811	34797	49808	56769	48466	31015
D-GALACTOSAMINE (CAS# 7535-00-4); (M+CL)-			2529			
D-GALACTOSAMINE (CAS# 7535-00-4); (M-H)-[-H2O]			4388			
D-GLUCOSAMINE (CAS# 3416-24-8); (M+CL)-			2529			
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)-			2641			
D-LYXOSE (CAS# 1114-34-7); (M+CL)-	17044	8855	8185	4269	7055	3375
D-LYXOSE (CAS# 1114-34-7); (M+HCOO)-	39088	48588	49808	58726	52613	31015
D-LYXOSE (CAS# 1114-34-7); (M-H)-	28275	25321	28347	25103	25373	24558
D-MANNOSAMINE (CAS# 14307-02-9); (M-H)-[-H2O]			4388			
DAMP (CAS# 653-63-4); (M-H)-	8199	8173	9741	6174	6311	6809
DECANOATE (CAS# 334-48-5); (M-H)-			2403		1178	
DEHYDROASCORBATE (CAS# 490-83-5); (M+CL)-		1042				
DEHYDROASCORBATE (CAS# 490-83-5); (M+HCOO)-	3900	4460	3551	4317	3325	
DEHYDROASCORBATE (CAS# 490-83-5); (M-H)-	77520	70240	110404	100296	78091	77298
DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)-			4684			
DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)-	39465	41919	31998	32775	30951	25581
DEOXYCYTIDINE (CAS# 951-77-9); (M-H)-				4330		
DEOXYGUANOSINE 5'-TRIPHOSPHATE (CAS# 2564-35-4); (M-H)-		10131	1089	2781		14571
DEOXYURIDINE (CAS# 951-78-0); (M+HCOO)-					1472	
DEPHOSPHO-COA (CAS# 3633-59-8); (M-H)-	3593	2997	4555	2099	2609	1733
DETHIOBIOTIN (CAS# 533-48-2); (M+CL)-			3770			
DGDP (CAS# 653-63-4); (M-H)-	8199	8173	9741	6174	6311	6809
DGMP (CAS# 902-04-5); (M-H)-	27322	35727	23873	37327	23090	35349
DIACETYL (CAS# 431-03-8); (M+HCOO)-	11798	9433	10680	7108	8565	8005
DIHYDROXYMANDELIC ACID (CAS# 775-01-9); (M-H)-					1039	
DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)-	7927	5905	14401	6212	5649	8906
EDTA (CAS# 60-00-4); (M-H)-	2489					
ELAIDIC ACID (CAS# 112-79-8); (M-H)-	58069	39652	53850	35389	25915	48568
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)-	406396	348489	509125	290921	192942	478889
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)-	944809	871802	1256381	693206	524111	1085397
ERUCIC ACID (CAS# 112-86-7); (M-H)-			1301			1287
ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)-	25202	3440	22793	16781	19986	19528
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M-H)-	54173	50831	57906	53662	53296	62782
FRUCTOSE (CAS# 57-48-7); (M+HCOO)-	3441	3134	4210	2297	3261	3509
FUMARATE (CAS# 110-17-8); (2M-H)-	3003					
FUMARATE (CAS# 110-17-8); (M-H)-	305175	54545	290162	254005	263905	234258
GALACTURONIC ACID (CAS# 91510-62-2); (M-H)-			1668	1925	1237	
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)-	11066	10241	11864	7991	8565	8972
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)-	31971	25295	34737	20795	20049	21234
GDPGLUCOSE (CAS# ); (M-H)-	3854		1090	3171	1438	
GDPMANNOSE (CAS# ); (M-H)-	19464	21425	23529	19962	17108	13460
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)-	36083	46800	60562	41427	28377	69278
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)-	60701	61227	71441	60423	51238	71678
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)-	388322	420590	452021	408360	375436	463425
GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O]	842909	710507	1250167	1126842	866844	830952
GLUCONIC ACID (CAS# 526-95-4); (M-H)-	39088	34797	48945	58726	52613	30225
GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O]	135797	40384		46372		54492
GLUCOSE (CAS# 50-99-7); (2M+HCOO)-[-H2O]	1588					
GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)-			2641			
GLUCURONIC ACID (CAS# 6556-12-3); (M-H)-			1668	1925	1237	
GLUTAMATE (CAS# 56-86-0); (M-H)-	959618	916293	1089232	1209204	1070668	701952
GLUTARATE (CAS# 110-94-1); (M-H)-	11798	10241	10680	7991	8127	8748
GLUTATHIONE (CAS# 27025-41-8); (M-H)-	642664	487094	640833	508743	466788	392848
GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O]	1355877	1249002	1479878	4787838	4643195	4726423
GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)-	24004	20387	26216	46159	40933	11284
GLYCINE (CAS# 56-40-6); (M-H)-	25085	25275	22716	44869	44794	48008
GLYOXYLATE (CAS# 298-12-4); (M-H)-	5419	1666		5802		4126
GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M-H)-	35225	35329	31300	39588	41560	41221
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)-	6719	4806	5688	7188	5386	4400
HEPTADECANOATE (CAS# 506-12-7); (M-H)-	7886	4489	7859	3963	4609	6297
HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)-	4762	2436	5991	2591	1631	3708
HIPPURATE (CAS# 495-69-2); (M-H)-	16087	13197	17221	24436	24016	28470
HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)-	480110	387554	678003	399071	375553	350322
INDOLE-3-ACETATE (CAS# 87-51-4); (M-H)-	8293	8686	7993	7249	7938	7113
INOSINE (CAS# 58-63-9); (M-H)-	1385		1240	1770	1169	1158
INOSINE 5'-PHOSPHATE (CAS# 131-99-7); (M-H)-		4654				
ISOCITRATE (CAS# 320-77-4); (M-H)-	880209	710995	1232503	1209284	866844	922076
ISOLEUCINE (CAS# 73-32-5); (M-H)-	26032	28057	30724	22099	20614	22107
ITACONATE (CAS# 97-65-4); (M-H)-	30504	10367	20451	18395	22213	97830
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)-	102251	113333	143530	111109	87199	139984
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)-	3452851	3753116	4148879	3722777	3425681	4095570
L-FUCOSE 1-PHOSPHATE (CAS# 16562-58-6); (M-H)-	5465	2959	4717		4141	
L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O]			3332	1989		1322
L-GULONATE (CAS# 6322-07-2); (M-H)-	39088	34797	49249	58726	47365	30225
L-HISTIDINE (CAS# 71-00-1); (M-H)-	11334	13838	12090	11084	12099	11118
L-RHAMNOSE (CAS# 10030-85-0); (M+CL)-	1005					
L-RHAMNOSE (CAS# 10030-85-0); (M+HCOO)-	4958	4357	3870	3717	4662	4329
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)-	34073	36809	45163	37537	34093	46759
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)-	208674	216450	268371	237579	221461	221417
LACTOSE (CAS# 63-42-3); (M+CL)-	144340	40384	41143	46372	54014	56319
LAURIC ACID (CAS# 143-07-7); (M-H)-	1172	1689	1162	1669	1347	1492
LEUCINE (CAS# 328-39-2); (M-H)-	26342	28057	31149	22555	23791	20866
LIGNOCERIC ACID (CAS# 557-59-5); (M-H)-	1122	1319	1687	1811	4024	1620
LINOLEATE (CAS# 60-33-3); (M-H)-	7269	3241	6240	5626	3411	5073
MALATE (CAS# 97-67-6); (M-H)+[-H2O]			308656	262978	252271	1020892
MALATE (CAS# 97-67-6); (M-H)-	5672416	5769293	5792710	5861996	5824529	6059667
MALEAMATE (CAS# 557-24-4); (M-H)-		17528	18252			
MALEIC ACID (CAS# 110-16-7); (M-H)-	290771	256883	290162	262978	15433	254849
MALTOSE (CAS# 69-79-4); (M+CL)-	149032	40384	40893	46155	56049	56319
MALTOSE (CAS# 69-79-4); (M+HCOO)-	1333					
MANDELIC ACID (CAS# 611-71-2); (M-H)-	1373		1424			
MANNITOL (CAS# 69-65-8); (M-H)-	6363	7367	7930	8107		7059
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)-			2641			
MELIBIOSE (CAS# 585-99-9); (M+CL)-	135797	40384	41212	46372	54014	54627
MELIBIOSE (CAS# 585-99-9); (M+HCOO)-	1588					
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)-	9676	9958	9330	6865	6898	7836
METHYLMALONATE (CAS# 516-05-2); (M-H)-	48934	43830	57698	26475	25338	22565
MEVALONIC ACID (CAS# 674-26-0); (M-H)-	11861	11785	9970		7026	
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)-	32348	19556	17123	16615	18009	28504
MYRISTIC ACID (CAS# 544-63-8); (M-H)-	5191	5673	5851	5138	3441	4699
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)-	122454	133121	115334	135377	142135	161128
N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)-	121417	128351	108599	135377	142135	161128
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M-H)-	837139	761382	802857	1025014	1020644	892671
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)-	383516	341182	405269	783357	819171	1015551
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)-	940939	356073	1137651	672453	667756	754603
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)-	301144	294500	312843	397567	390619	375892
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)-	1076177	1039398	1076734	1335559	1329422	1295948
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)-	1199	1670	1342	2037	2078	3110
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)-	122711	126481	115334	140635	152183	166328
N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)-	28876	27789	29607	48536	37692	65228
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)-	135033	119864	169659	157280	148835	102430
N-ALPHA-ACETYL-L-ASPARAGINE (CAS# 4033-40-3); (M-H)-					9363	
N-AMIDINO-L-ASPARTATE (CAS# 6133-30-8); (M+CL)-		1260	1454	3374		
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)-	941235	869962	1089232	1373117	1070668	701952
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M-H)-			4388			
NAD (CAS# 53-84-9); (M-H)-	159216	68395	84554	87499	144791	112481
NERVONIC ACID (CAS# 506-37-6); (M-H)-	2692	1132	3672	2418	2516	4545
NICOTINIC ACID ADENINE DINUCLEOTIDE PHOSPHATE (CAS# 5502-96-5); (M-H)-	19595					
NICOTINIC ACID MONONUCLEOTIDE (CAS# ); (M-H)-				1440	1046	1357
NONANOATE (CAS# 112-05-0); (M-H)-		1577	1278		1613	1135
NORLEUCINE (CAS# 327-57-1); (M-H)-	27701	24133	29047	23586	19172	20866
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M-H)+		1216	1194	1304		
OLEIC ACID (CAS# 112-80-1); (M-H)-	52292	30031	63430	37451	33947	37345
OPHTHALMIC ACID (CAS# 495-27-2); (M-H)-	24277	21108	25521	50605	52002	43792
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-2H)-2		1250				
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)-	642664	487094	640833	508743	466788	392848
PALATINOSE (CAS# 343336-76-5); (M+CL)-	149032	42281	41143	45008	52045	54627
PALATINOSE (CAS# 343336-76-5); (M+HCOO)-	1333					
PALMITATE (CAS# 57-10-3); (M-H)-	98440	75322	86739	73784	78355	67290
PALMITOLEIC ACID (CAS# 373-49-9); (M-H)-	6582	5747	8707	4018	4123	5418
PANTOTHENATE (CAS# 79-83-4); (M+CL)-	361459	348691	358866	500660	492413	599059
PANTOTHENATE (CAS# 79-83-4); (M-H)-	2387563	2347451	2574177	3419181	3541483	4067599
PENICILLAMINE (CAS# 52-67-5); (2M-H)+[-H2]			1939			
PENTANOATE (CAS# 109-52-4); (M+HCOO)-			9970			
PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)-	37203	36782	38658	68032	74987	87539
PHENYL ACETATE (CAS# 122-79-2); (M-H)-		3321	2498	5102	3534	
PHENYLALANINE (CAS# 63-91-2); (M-H)-	45898	39248	51722	40848	44529	42003
PHYTANATE (CAS# 14721-66-5); (M-H)-	1710	1396	3562	1625	1787	2056
PROPENOATE (CAS# 79-10-7); (M-H)-		5505	49310	8204	8894	36716
PTERIN (CAS# 2236-60-4); (M-H)-	2013	1999	1811	5815	6589	5466
PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (M-H)-	4889	4943	5551	4069	4402	4632
PYRUVATE (CAS# 127-17-3); (M-H)-	9244	10892	9865	9675	11733	11319
RAFFINOSE (CAS# 512-69-6); (M+CL)-	1731					
RETINOATE (CAS# 302-79-4); (M-H)-	1467	1148	1706	1160	1130	
RIBITOL (CAS# 488-81-3); (M+CL)-	5368	6106	5022		4712	4342
RIBOFLAVIN (CAS# 83-88-5); (M+CL)-	4804	5214	6140	7531	6653	8387
RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)-			1112	1560	1127	
RIBOFLAVIN (CAS# 83-88-5); (M-H)-						1620
RIBOSE (CAS# 50-69-1); (M+CL)-	19383	8855	8281	3124	6079	2291
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+CL)-	3623	3153	3396	2584	3504	1861
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)-	30655	26669	29706	25820	26887	21545
S-CARBOXYMETHYL-L-CYSTEINE (CAS# 638-23-3); (M-H)-			2444		1889	
SEBACIC ACID (CAS# 111-20-6); (M-H)-	5187	3187	1848	3288	4124	3570
SERINE (CAS# 56-45-1); (M-H)-	2908	2608		4907	4913	
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+HCOO)-		1875	2578	1549	1134	2029
STEARATE (CAS# 57-11-4); (M-H)-	130321	107181	167609	84029	94043	84830
SUBERIC ACID (CAS# 505-48-6); (M-H)-	18314	7452	5376	5445	7780	9708
SUCCINATE (CAS# 110-15-6); (M-H)-	245105	214909	274630	192797	207958	157323
SUCROSE (CAS# 57-50-1); (M+CL)-	149032	42281	41143	45008	52045	54627
SUCROSE (CAS# 57-50-1); (M+HCOO)-	1978					
TAURINE (CAS# 107-35-7); (M-H)-	91116	89570	99200	117691	113030	60331
THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O]	940939	356073	368889	672453	667756	754603
TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M-H)-	92501	81561	88944	113048	115741	114245
TRANS-ACONITATE (CAS# 4023-65-8); (M-H)-	1036355	1052396	1140730	995102	977206	1064204
TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)-	60590	30031	73250	37451	33947	37345
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-	2663		1142			1302
TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)-	1198	1147				
TRYPTOPHAN (CAS# 73-22-3); (2M-H)-			1044			
TRYPTOPHAN (CAS# 73-22-3); (M-H)-	26327	24723	33144	24900		28367
TYROSINE (CAS# 60-18-4); (M-H)-	12329	11514	10972	12400	11820	9097
UDP-GALACTOSE (CAS# 2956-16-3); (M-H)-	31163	33355	8805	12052	12995	9205
UDP-GLUCOSE (CAS# 133-89-1); (M-H)-	31474	10113	33272	64507	11455	27101
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)-	721504	607285	1013224	1199027	931204	566809
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M-H)-	29084	58224	33890	41904	37324	49508
URACIL (CAS# 66-22-8); (M-H)-	37242	39191	51154	49699	44060	30164
URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M-H)-	2702	3052		2279	1934	2910
URIDINE (CAS# 58-96-8); (M+HCOO)-	16209	11237	15424	20905	18574	18058
URIDINE (CAS# 58-96-8); (M-H)-	13527	10965			5391	
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)-	57007	37509	42799	39806	20682	19929
URSODIOL (CAS# 128-13-2); (M-H)-			2051			
XANTHINE (CAS# 69-89-6); (M-H)-	31059	31081	41624	33995	39313	28911
XANTHOSINE (CAS# 146-80-5); (M-H)-	4074	7520	4180	4017	4119	7664
XANTHOSINE 5'-PHOSPHATE (CAS# 523-98-8); (M-H)-	2481	1822	3127	2884	2594	2563
XYLOSE (CAS# 58-86-6); (M+HCOO)-	38314	44862	49808	10654	48466	9143
ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)-	2945467	2912428	3261583	2933741	2761486	3385485
ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)-	2916419	3051832	3404846	3006907	2852558	3423846
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)-	198.0636	0.922		440473
(S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)-	130.0629	4.392		47
(S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)-	158.0323	0.773		1149667
1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)-	281.1107	3.295		27476
16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)-	495.3311	22.253		460602
16:0-18:0 PC (CAS# 59403-51-9); (M+CL)-	761.597	25.575		18631368
16:0-18:0 PC (CAS# 59403-51-9); (M+HCOO)-	761.5909	25.434		18631368
18:0 LYSO-PE (CAS# 69747-55-3); (M-H)-	481.3151	22.649		9547068
2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE (CAS# 1032-65-1); (M-H)-	307.0585	0.836		13945
2-AMINO-2-METHYLPROPANOATE (CAS# 62-57-7); (M-H)-	103.0634	1.282		22316286
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)-	164.0691	0.704		439268
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+HCOO)-	164.0671	0.681		439268
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)-	118.0628	3.543		853180
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M-H)-	150.0346	3.381		11427
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)-	146.0578	3.59		12046
2-METHYLMALEATE (CAS# 498-23-7); (M-H)-	130.0276	1.839		643798
3'-CMP (CAS# 63-37-6); (M-H)-	323.0525	0.745		66535
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)-	182.0575	3.806		9378
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)-	162.0528	1.627		1662
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)-	146.0578	3.59		12284
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)-	160.0731	5.733		12292
3-PHOSPHOGLYCERATE (CAS# ); (M-H)-	185.9936	0.916		439183
3-SULFINO-L-ALANINE (CAS# 1115-65-7); (M-H)-	153.009	0.728		109
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)-	145.0735	1.821		18189
4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M-H)-	131.0582	0.938		440015
4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)-	130.0629	4.803		70
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)-	130.0629	4.803		70
4-NITROPHENOL (CAS# 100-02-7); (M-H)-	139.0269	7.029		980
4-PYRIDOXATE (CAS# 82-82-6); (M-H)-	183.0527	1.875		6723
4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M-H)-	173.0489	4.766		10243
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)-	297.0892	4.471		439176
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)-	297.0891	4.473		439176
5-AMINOLEVULINATE (CAS# 106-60-5); (M-H)-	131.0582	0.938		137
5-OXOPROLINE (CAS# 4042-36-8); (M-H)-	129.0423	1.181		7405
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)-	160.0731	5.733		385
6-HYDROXYNICOTINATE (CAS# 5006-66-6); (M-H)-	139.0268	1.673		72924
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)-	347.0612	0.909		6083
ADIPIC ACID (CAS# 124-04-9 ); (M-H)-	146.0578	3.59		196
ADP-RIBOSE (CAS# ); (M-H)-	559.0693	0.775		33576
ADPGLUCOSE (CAS# ); (M-H)-	589.0813	0.915		16500
ALANINE (CAS# 56-41-7); (M-H)-	89.0483	0.938		5950
ALLANTOIN (CAS# 97-59-6); (M-H)-	158.0432	0.66		439714
ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O]	180.0644	1.627		439507
ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M-H)-	260.0302	0.729		123912
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)-	278.2223	22.828		5280934
ARABITOL (CAS# 7643-75-6); (M+CL)-	152.0691	0.669		94154
ARACHIDIC ACID (CAS# 506-30-9); (M-H)-	312.3024	23.587		10467
ARACHIDONATE (CAS# 506-32-1); (M-H)-	304.2403	22.69		444899
ASPARTATE (CAS# 56-84-8); (M-H)-	133.0371	0.735		5960
AZELAIC ACID (CAS# 123-99-9); (M-H)-	188.1047	10.786		2266
BEHENIC ACID (CAS# 112-85-6); (M-H)-	340.3333	24.101		8215
BETA-ALANINE (CAS# 107-95-9); (M-H)-	89.0483	0.865		239
BETA-MALTOSE (CAS# 69-79-4); (M+CL)-	342.1175	0.726		439186
BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)-	342.114	0.74		439186
BIOTIN (CAS# 58-85-5); (M+CL)-	244.0867	6.274		11966127
BIOTIN (CAS# 58-85-5); (M-H)-	244.0875	6.28		11966127
CELLOBIOSE (CAS# 528-50-7); (M+CL)-	342.1176	0.726		294
CHOLESTEROL HYDROGEN SULFATE (CAS# 1256-86-6); (M-H)-	466.3116	23.564		65076
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+HCOO)-	183.0662	0.898		1014
CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)-	310.2881	23.249		5282768
CIS-ACONITATE (CAS# 585-84-2); (M-H)-	174.0167	1.151		643757
CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)-	282.2557	22.912		5282761
CIS-ZEATIN (CAS# 1637-39-4); (M+CL)-	219.1122	3.867		688597
CIS-ZEATIN (CAS# 1637-39-4); (M-H)-	219.1123	3.867		688597
CITRAMALATE (CAS# 2306-22-1); (M-H)-	148.0374	1.497		441696
CITRATE (CAS# 77-92-9); (M-H)-	192.0269	1.015		311
CITRULLINE (CAS# 372-75-8); (M-H)-	175.0963	0.661		9750
CMP (CAS# 63-37-6); (M-H)-	323.0525	0.746		6131
CORTISONE (CAS# 53-06-5); (M+CL)-	360.1933	13.414		222786
CORTISONE (CAS# 53-06-5); (M+HCOO)-	360.1936	13.414		222786
CREATINE (CAS# 57-00-1); (M-H)-	131.0695	0.662		586
CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)-	142.0994	10.786		15091
CYTIDINE (CAS# 65-46-3); (M-H)-	243.087	0.646		6175
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)-	150.0521	0.679		66308
D-GALACTOSAMINE (CAS# 7535-00-4); (M+CL)-	179.0787	0.852		3034366
D-GALACTOSAMINE (CAS# 7535-00-4); (M-H)-[-H2O]	179.0792	0.679		3034366
D-GLUCOSAMINE (CAS# 3416-24-8); (M+CL)-	179.0787	0.852		439213
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)-	260.0302	0.729		5958
D-LYXOSE (CAS# 1114-34-7); (M+CL)-	150.0533	0.679		65550
D-LYXOSE (CAS# 1114-34-7); (M+HCOO)-	150.0521	0.679		65550
D-LYXOSE (CAS# 1114-34-7); (M-H)-	150.0527	0.706		65550
D-MANNOSAMINE (CAS# 14307-02-9); (M-H)-[-H2O]	179.0792	0.679		3034366
DAMP (CAS# 653-63-4); (M-H)-	331.0672	1.185		12599
DECANOATE (CAS# 334-48-5); (M-H)-	172.1457	19.87		2969
DEHYDROASCORBATE (CAS# 490-83-5); (M+CL)-	174.0156	0.665		210328
DEHYDROASCORBATE (CAS# 490-83-5); (M+HCOO)-	174.0164	1.044		210328
DEHYDROASCORBATE (CAS# 490-83-5); (M-H)-	174.0163	0.769		210328
DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)-	392.2933	21.987		222528
DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)-	227.0907	0.955		13711
DEOXYCYTIDINE (CAS# 951-77-9); (M-H)-	227.09	0.713		13711
DEOXYGUANOSINE 5'-TRIPHOSPHATE (CAS# 2564-35-4); (M-H)-	506.9913	3.915		65103
DEOXYURIDINE (CAS# 951-78-0); (M+HCOO)-	228.0748	1.61		13712
DEPHOSPHO-COA (CAS# 3633-59-8); (M-H)-	687.1444	3.786		444485
DETHIOBIOTIN (CAS# 533-48-2); (M+CL)-	214.1307	8.322		445027
DGDP (CAS# 653-63-4); (M-H)-	427.0284	1.185		439220
DGMP (CAS# 902-04-5); (M-H)-	347.0604	1.256		6994968
DIACETYL (CAS# 431-03-8); (M+HCOO)-	86.0361	2.05		650
DIHYDROXYMANDELIC ACID (CAS# 775-01-9); (M-H)-	184.0385	0.738		85782
DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)-	328.2408	22.677		445580
EDTA (CAS# 60-00-4); (M-H)-	292.0882	1.206		6049
ELAIDIC ACID (CAS# 112-79-8); (M-H)-	282.2557	22.912		637517
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)-	480.3448	19.858		115196
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)-	480.3449	19.86		115196
ERUCIC ACID (CAS# 112-86-7); (M-H)-	338.3178	23.657		5281116
ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)-	132.0419	2.656		11756
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M-H)-	785.1568	6.366		643975
FRUCTOSE (CAS# 57-48-7); (M+HCOO)-	180.0637	0.584		5984
FUMARATE (CAS# 110-17-8); (2M-H)-	116.0114	1.245		444972
FUMARATE (CAS# 110-17-8); (M-H)-	116.0111	1.235		444972
GALACTURONIC ACID (CAS# 91510-62-2); (M-H)-	194.0409	0.692		84740
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)-	86.0361	2.05		7302
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)-	278.2223	22.828		5280933
GDPGLUCOSE (CAS# ); (M-H)-	605.0783	1.104		644106
GDPMANNOSE (CAS# ); (M-H)-	605.0763	0.799		18396
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)-	346.1408	8.513		6466
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)-	346.1414	8.513		6466
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)-	346.1415	8.514		6466
GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O]	210.0385	0.768		33037
GLUCONIC ACID (CAS# 526-95-4); (M-H)-	196.0576	0.679		10690
GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O]	180.0647	0.725		5793
GLUCOSE (CAS# 50-99-7); (2M+HCOO)-[-H2O]	180.0649	0.742		5793
GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)-	260.0302	0.729		65533
GLUCURONIC ACID (CAS# 6556-12-3); (M-H)-	194.0409	0.692		94715
GLUTAMATE (CAS# 56-86-0); (M-H)-	147.0533	0.636		33032
GLUTARATE (CAS# 110-94-1); (M-H)-	132.0416	2.051		743
GLUTATHIONE (CAS# 27025-41-8); (M-H)-	612.1516	1.319		124886
GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O]	90.0317	1.627		79014
GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)-	172.0137	0.738		2526
GLYCINE (CAS# 56-40-6); (M-H)-	75.0327	0.83		750
GLYOXYLATE (CAS# 298-12-4); (M-H)-	74.0011	0.779		760
GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M-H)-	589.0817	0.915		451
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)-	363.0573	0.928		6804
HEPTADECANOATE (CAS# 506-12-7); (M-H)-	270.2556	22.945		10465
HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)-	396.3966	25.725		10469
HIPPURATE (CAS# 495-69-2); (M-H)-	179.0578	4.823		464
HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)-	392.2946	22.829		5283820
INDOLE-3-ACETATE (CAS# 87-51-4); (M-H)-	175.0628	8.125		802
INOSINE (CAS# 58-63-9); (M-H)-	268.0801	1.804		6021
INOSINE 5'-PHOSPHATE (CAS# 131-99-7); (M-H)-	348.0489	1.04		8582
ISOCITRATE (CAS# 320-77-4); (M-H)-	192.0268	0.768		5318532
ISOLEUCINE (CAS# 73-32-5); (M-H)-	131.094	1.606		6306
ITACONATE (CAS# 97-65-4); (M-H)-	130.0276	1.75		811
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)-	210.1253	13.184		5281166
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)-	210.1258	13.185		5281166
L-FUCOSE 1-PHOSPHATE (CAS# 16562-58-6); (M-H)-	244.0333	0.765		439871
L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O]	196.0567	0.95		152304
L-GULONATE (CAS# 6322-07-2); (M-H)-	196.0576	0.679		152304
L-HISTIDINE (CAS# 71-00-1); (M-H)-	155.0686	0.696		6274
L-RHAMNOSE (CAS# 10030-85-0); (M+CL)-	164.0691	0.704		25310
L-RHAMNOSE (CAS# 10030-85-0); (M+HCOO)-	164.068	0.681		25310
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)-	206.0835	3.615		16217285
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)-	138.0444	5.36		227
LACTOSE (CAS# 63-42-3); (M+CL)-	342.1175	0.726		440995
LAURIC ACID (CAS# 143-07-7); (M-H)-	200.1765	21.75		3893
LEUCINE (CAS# 328-39-2); (M-H)-	131.094	1.606		6106
LIGNOCERIC ACID (CAS# 557-59-5); (M-H)-	368.3647	24.783		11197
LINOLEATE (CAS# 60-33-3); (M-H)-	280.2402	22.703		5280450
MALATE (CAS# 97-67-6); (M-H)+[-H2O]	134.0228	1.086		222656
MALATE (CAS# 97-67-6); (M-H)-	134.0216	0.776		222656
MALEAMATE (CAS# 557-24-4); (M-H)-	115.0261	0.937		5280451
MALEIC ACID (CAS# 110-16-7); (M-H)-	116.0111	1.187		444266
MALTOSE (CAS# 69-79-4); (M+CL)-	342.1176	0.726		439186
MALTOSE (CAS# 69-79-4); (M+HCOO)-	342.1141	0.74		439186
MANDELIC ACID (CAS# 611-71-2); (M-H)-	152.046	6.881		11914
MANNITOL (CAS# 69-65-8); (M-H)-	182.0782	0.662		6251
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)-	260.0302	0.729		439198
MELIBIOSE (CAS# 585-99-9); (M+CL)-	342.1175	0.726		440658
MELIBIOSE (CAS# 585-99-9); (M+HCOO)-	342.114	0.74		440658
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)-	194.0782	0.678		94214
METHYLMALONATE (CAS# 516-05-2); (M-H)-	118.0268	1.497		487
MEVALONIC ACID (CAS# 674-26-0); (M-H)-	148.0723	1.768		439230
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)-	146.0578	3.59		73917
MYRISTIC ACID (CAS# 544-63-8); (M-H)-	228.2091	22.438		11005
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)-	221.0899	0.693		446101
N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)-	221.0899	0.693		53477792
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M-H)-	189.0639	1.282		185
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)-	191.0615	4.087		448580
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)-	147.0531	0.774		65249
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)-	131.0586	1.49		88064
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)-	175.0482	0.937		65065
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)-	173.1051	7.232		75619
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)-	221.0899	0.693		35717
N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)-	117.0423	1.186		1097
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)-	309.1052	0.726		439197
N-ALPHA-ACETYL-L-ASPARAGINE (CAS# 4033-40-3); (M-H)-	174.0623	0.89		99715
N-AMIDINO-L-ASPARTATE (CAS# 6133-30-8); (M+CL)-	175.0585	0.671		439918
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)-	147.0533	0.636		4376
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M-H)-	161.0687	0.679		439377
NAD (CAS# 53-84-9); (M-H)-	663.1077	1.032		5893
NERVONIC ACID (CAS# 506-37-6); (M-H)-	366.349	24.185		5281120
NICOTINIC ACID ADENINE DINUCLEOTIDE PHOSPHATE (CAS# 5502-96-5); (M-H)-	744.0633	1.833		52942300
NICOTINIC ACID MONONUCLEOTIDE (CAS# ); (M-H)-	335.0393	0.759		4484
NONANOATE (CAS# 112-05-0); (M-H)-	158.1296	18.396		8158
NORLEUCINE (CAS# 327-57-1); (M-H)-	131.094	1.606		21236
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M-H)+	185.0075	1.115		106
OLEIC ACID (CAS# 112-80-1); (M-H)-	282.2557	22.912		445639
OPHTHALMIC ACID (CAS# 495-27-2); (M-H)-	289.1271	1.211		7018721
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-2H)-2	612.1493	1.448		65359
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)-	612.1516	1.319		65359
PALATINOSE (CAS# 343336-76-5); (M+CL)-	342.1175	0.726		439559
PALATINOSE (CAS# 343336-76-5); (M+HCOO)-	342.114	0.74		439559
PALMITATE (CAS# 57-10-3); (M-H)-	256.24	22.832		985
PALMITOLEIC ACID (CAS# 373-49-9); (M-H)-	254.2245	22.586		445638
PANTOTHENATE (CAS# 79-83-4); (M+CL)-	219.1106	3.293		6613
PANTOTHENATE (CAS# 79-83-4); (M-H)-	219.1108	3.294		6613
PENICILLAMINE (CAS# 52-67-5); (2M-H)+[-H2]	149.0524	1.242		5852
PENTANOATE (CAS# 109-52-4); (M+HCOO)-	102.0671	1.776		7991
PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)-	136.052	3.806		999
PHENYL ACETATE (CAS# 122-79-2); (M-H)-	136.0531	3.849		999
PHENYLALANINE (CAS# 63-91-2); (M-H)-	165.0786	2.525		6140
PHYTANATE (CAS# 14721-66-5); (M-H)-	312.3024	23.587		10380830
PROPENOATE (CAS# 79-10-7); (M-H)-	72.0218	1.396		6581
PTERIN (CAS# 2236-60-4); (M-H)-	163.0502	1.523		73000
PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (M-H)-	247.0246	1.287		1051
PYRUVATE (CAS# 127-17-3); (M-H)-	88.0162	0.778		1060
RAFFINOSE (CAS# 512-69-6); (M+CL)-	504.1709	0.733		439242
RETINOATE (CAS# 302-79-4); (M-H)-	300.2079	22.257		444795
RIBITOL (CAS# 488-81-3); (M+CL)-	152.0691	0.669		94154
RIBOFLAVIN (CAS# 83-88-5); (M+CL)-	376.1382	7.61		493570
RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)-	376.1351	7.61		493570
RIBOFLAVIN (CAS# 83-88-5); (M-H)-	376.1383	7.607		493570
RIBOSE (CAS# 50-69-1); (M+CL)-	150.0533	0.679		5779
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+CL)-	384.1219	1.5		439155
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)-	384.1211	1.497		439155
S-CARBOXYMETHYL-L-CYSTEINE (CAS# 638-23-3); (M-H)-	179.0252	0.831		193653
SEBACIC ACID (CAS# 111-20-6); (M-H)-	202.1207	13.003		5192
SERINE (CAS# 56-45-1); (M-H)-	105.0425	0.835		617
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+HCOO)-	257.1006	0.884		439285
STEARATE (CAS# 57-11-4); (M-H)-	284.2715	23.17		5281
SUBERIC ACID (CAS# 505-48-6); (M-H)-	174.0886	8.302		10457
SUCCINATE (CAS# 110-15-6); (M-H)-	118.0267	1.294		1110
SUCROSE (CAS# 57-50-1); (M+CL)-	342.1176	0.726		5988
SUCROSE (CAS# 57-50-1); (M+HCOO)-	342.1141	0.74		5988
TAURINE (CAS# 107-35-7); (M-H)-	125.0151	0.675		1123
THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O]	119.0581	0.774		6288
TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M-H)-	131.0582	0.938		5810
TRANS-ACONITATE (CAS# 4023-65-8); (M-H)-	174.0167	1.151		444212
TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)-	282.2557	22.912		5281127
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-	176.0322	1.29		14925
TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)-	354.3498	24.408		17085
TRYPTOPHAN (CAS# 73-22-3); (2M-H)-	204.09	3.61		6305
TRYPTOPHAN (CAS# 73-22-3); (M-H)-	204.0896	3.613		6305
TYROSINE (CAS# 60-18-4); (M-H)-	181.0735	1.303		6057
UDP-GALACTOSE (CAS# 2956-16-3); (M-H)-	566.0541	1.364		44134987
UDP-GLUCOSE (CAS# 133-89-1); (M-H)-	566.0541	1.295		53477679
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)-	607.0811	0.814		23724461
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M-H)-	607.0808	1.417		445675
URACIL (CAS# 66-22-8); (M-H)-	112.027	0.718		1174
URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M-H)-	156.0172	1.249		6971263
URIDINE (CAS# 58-96-8); (M+HCOO)-	244.0678	1.088		6029
URIDINE (CAS# 58-96-8); (M-H)-	244.0695	1.11		6029
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)-	324.0363	0.799		6030
URSODIOL (CAS# 128-13-2); (M-H)-	392.2923	21.734		31401
XANTHINE (CAS# 69-89-6); (M-H)-	152.0331	1.25		1188
XANTHOSINE (CAS# 146-80-5); (M-H)-	284.0757	2.274		64959
XANTHOSINE 5'-PHOSPHATE (CAS# 523-98-8); (M-H)-	364.0402	1.101		73323
XYLOSE (CAS# 58-86-6); (M+HCOO)-	150.0521	0.736		135191
ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)-	219.1122	3.867		449093
ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)-	219.1122	3.867		449093
METABOLITES_END
#END