#METABOLOMICS WORKBENCH araskind_20170619_110512 DATATRACK_ID:988 STUDY_ID:ST000693 ANALYSIS_ID:AN001071 PROJECT_ID:PR000165
VERSION             	1
CREATED_ON             	June 30, 2017, 3:48 pm
#PROJECT
PR:PROJECT_TITLE                 	Tumor suppression by diet in mice fed HFWD
PR:PROJECT_TYPE                  	MS analysis
PR:PROJECT_SUMMARY               	Tumor suppression by diet in mice fed HFWD
PR:INSTITUTE                     	University of Michigan
PR:DEPARTMENT                    	Animal Medicine
PR:LABORATORY                    	Bergin Lab
PR:LAST_NAME                     	Bergin
PR:FIRST_NAME                    	Ingrid
PR:ADDRESS                       	Ann Arbor, MI
PR:EMAIL                         	ingridbe@med.umich.edu
PR:PHONE                         	734-936-1701
#STUDY
ST:STUDY_TITLE                   	Lanthanide-mineral induced alteration of bile acid metabolism in a murine model
ST:STUDY_TITLE                   	of steatohepatitis
ST:STUDY_TYPE                    	MS analysis
ST:STUDY_SUMMARY                 	120 mice (equal number of males and females) were randomized into 3 equal
ST:STUDY_SUMMARY                 	groups. One group is on a high-fat "Western-style" diet (HFWD) alone, a second
ST:STUDY_SUMMARY                 	group is on HFWD supplemented with lanthanides and calcium, and a third control
ST:STUDY_SUMMARY                 	group is supplemented with calcium alone. At study termination (18 months) we
ST:STUDY_SUMMARY                 	will harvest hepatocytes and colonic enterocytes for evaluation of epithelial
ST:STUDY_SUMMARY                 	gene expression patterns. We will also harvest cecal contents and feces for
ST:STUDY_SUMMARY                 	microbial profiling by 16S rRNA pyrosequencing. For this small pilot proposal,
ST:STUDY_SUMMARY                 	we wish to add an untargeted metabolomic analysis component. We will harvest
ST:STUDY_SUMMARY                 	liver (right medial lobe with gall bladder), serum, and feces. We will assay
ST:STUDY_SUMMARY                 	representative liver/gall bladder samples (8 from the HFWD group and 8 from the
ST:STUDY_SUMMARY                 	lanthanide/calcium supplemented group). Remaining liver samples and the serum
ST:STUDY_SUMMARY                 	and feces will be archived for future investigation. Liver is being targeted
ST:STUDY_SUMMARY                 	first since both steatohepatitis and hepatocellular carcinoma were seen in our
ST:STUDY_SUMMARY                 	previous study in mice on HFWD. Additionally, alterations of bile acid profiles
ST:STUDY_SUMMARY                 	and bile acid metabolism have been associated with both steatohepatitis and
ST:STUDY_SUMMARY                 	hepatic cancers.
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                	21
#SUBJECT
SU:SUBJECT_TYPE                  	Mouse
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	SU0004301	S00015175	DIET:HFWD	
SUBJECT_SAMPLE_FACTORS           	SU0004302	S00015176	DIET:HFWD	
SUBJECT_SAMPLE_FACTORS           	SU0004303	S00015177	DIET:HFWD	
SUBJECT_SAMPLE_FACTORS           	SU0004304	S00015178	DIET:HFWD	
SUBJECT_SAMPLE_FACTORS           	SU0004305	S00015179	DIET:HFWD	
SUBJECT_SAMPLE_FACTORS           	SU0004306	S00015180	DIET:HFWD	
SUBJECT_SAMPLE_FACTORS           	SU0004307	S00015181	DIET:HFWD	
SUBJECT_SAMPLE_FACTORS           	SU0004308	S00015182	DIET:HFWD	
SUBJECT_SAMPLE_FACTORS           	SU0004309	S00015183	DIET:HFWD	
SUBJECT_SAMPLE_FACTORS           	SU0004310	S00015184	DIET:HFWD	
SUBJECT_SAMPLE_FACTORS           	SU0004311	S00015185	DIET:HFWD + La/Ca	
SUBJECT_SAMPLE_FACTORS           	SU0004312	S00015186	DIET:HFWD + La/Ca	
SUBJECT_SAMPLE_FACTORS           	SU0004313	S00015187	DIET:HFWD + La/Ca	
SUBJECT_SAMPLE_FACTORS           	SU0004314	S00015188	DIET:HFWD + La/Ca	
SUBJECT_SAMPLE_FACTORS           	SU0004315	S00015189	DIET:HFWD + La/Ca	
SUBJECT_SAMPLE_FACTORS           	SU0004316	S00015190	DIET:HFWD + La/Ca	
SUBJECT_SAMPLE_FACTORS           	SU0004317	S00015191	DIET:HFWD + La/Ca	
SUBJECT_SAMPLE_FACTORS           	SU0004318	S00015192	DIET:HFWD + La/Ca	
SUBJECT_SAMPLE_FACTORS           	SU0004319	S00015193	DIET:HFWD + La/Ca	
SUBJECT_SAMPLE_FACTORS           	SU0011516	S00016588	DIET:-	
SUBJECT_SAMPLE_FACTORS           	SU9999996	S00020137	DIET:-	
#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	S00015175	S00015176	S00015177	S00015178	S00015179	S00015180	S00015181	S00015182	S00015183	S00015184	S00015185	S00015186	S00015187	S00015188	S00015189	S00015190	S00015191	S00015192	S00015193
Factors	DIET:HFWD	DIET:HFWD	DIET:HFWD	DIET:HFWD	DIET:HFWD	DIET:HFWD	DIET:HFWD	DIET:HFWD	DIET:HFWD	DIET:HFWD	DIET:HFWD + La/Ca	DIET:HFWD + La/Ca	DIET:HFWD + La/Ca	DIET:HFWD + La/Ca	DIET:HFWD + La/Ca	DIET:HFWD + La/Ca	DIET:HFWD + La/Ca	DIET:HFWD + La/Ca	DIET:HFWD + La/Ca
(S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M-H)-										8040				4757				1663	
(S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)-								7219	8975	8012		27503	16611				12968	12881	2812
(S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)-	59939			29619	56491		2216			2414									
1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)-				8503	5816			3805					4542	7176					
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+HCOO)-	7860	3193	11247	20814	6664	7789	5539	2783	5552	1856	2570	1134	24996		1798	1568		1440	
11-DEOXYCORTISOL (CAS# 152-58-9); (M+CL)-	2196	1316		4383		2303		1374	4629	4538	5222	3231	3572	8305	2564		5759		
11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)-	34685	29933	13912	81058	10754	45547	22770	33810	74113	85051	86276	59260	72096	145574	58229	58555	120036	18951	17529
16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)-	1267324	850614	1049602	2759034	1308223	1680866	1109618	923937	1022914	621106	984739	1182576	1057410	729979	918615	712917	985275	799190	701659
16:0-18:0 PC (CAS# 59403-51-9); (M+CL)-		2124				10126	5747				1689				1739		1780	3029	
16:0-18:0 PC (CAS# 59403-51-9); (M+HCOO)-	27348	19122	17908	114961	24091	47910	19306	24511	23248	6968	25357	18308	11385	8912	13363	9124	42049	14072	10462
18:0 LYSO-PE (CAS# 69747-55-3); (M-H)-	82130	37976	70318	417183	117191	200656	34076	42734	41208	14706	46790	93251	52942	34025	72736	33983	36223	52817	24133
2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE (CAS# 1032-65-1); (2M-H)-												1937			5982				
2'-DEOXYINOSINE (CAS# 890-38-0); (M-H)-														3912		14146	12959		
2-AMINOETHYL DIHYDROGEN PHOSPHATE (CAS# 1071-23-4 ); (M-H)-								2677	3419	2470			2723	2260					
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)-									43046										
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)-	30499	177963	108006	443275	39340	293147	375154	57946	247898	618128	260782	184710	31153	11925	33606	11131	59009	96510	40474
2-HYDROXYBUTYRATE (CAS# ); (M-H)-	26351	59920	37719	71546	51530	47517	51194	47981	70095	75843	37284	20193	43146	42689	21206	41990	12687		42501
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)-	26481	25517	14410	22187	1414	30464	18231		33536	30447	32480	17220	34250	112603	34313	40342	36875	41151	12374
2-METHYLMALEATE (CAS# 498-23-7); (M-H)-		32110		36132		41650	21635	53024	79987	35667		9736		51846		6302	10139	46719	
2-OXOADIPATE (CAS# 3184-35-8); (M-H)-					4512	2978	4307					7376						1514	
20:0 LYSO PC (CAS# 108341-80-6); (M+CL)-	2360			7152		5403					1608		1688		6042	3592			1516
20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)-	1042	10860	10576	8328	4115			2322	11682	7005	7512	1883	24261	9845			2398	7645	9204
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+HCOO)-	60761	22969	28262	337690	98683	88439	27027	97657	42135	14193	55410	25705	17117	2982	23812	4821	28190	45298	6276
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)-	219801	94406	110080	374041	221292	220543	245380	195845	243669	402737	157225	156886	130078	61374	191466	135000	164849	277787	119209
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)-	30438	27794	16469	28839	94685	72876	31408	63780	44168	88622	126167	20009	94992	238284	115679	37334	103836	289191	22661
3-HYDROXYKYNURENINE (CAS# 2147-61-7); (M-H)-	16251	36410	9443	33505	8414	28411	32535		18547	11025		37015	30134		23990	15170			42677
3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)-								3610											
3-HYDROXYPYRUVIC ACID (CAS# 1113-60-6); (M-H)-			20365		26040			45619		15706				15508				41994	26302
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)-	26518	25589	14410	22187	17914	32093	18166		35992	30344	32549	17220	34250	112617	34183	40342	36875	43383	12471
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)-	10828	7857	6434	12870	10095	16098	9387	25040	20575	13692	12132	8796	12428	11329	8704	10833	10121	12867	7573
3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M-H)-			9574						40862									17684	
3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+CL)-[-H2O]							2186				5214								
3BETA-HYDROXYANDROST-5-EN-17-ONE 3-SULFATE (CAS# ); (M-H)-											1219								
4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)-						1993	2159												
4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)-	6363	5361	2836		10925	15955	15043	41742	23296	20903	21301	68579	48967	5591	7146	9511	32230	41567	15547
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)-	6363	5361	4048		10925	15955	15043	41742	23296	20903	21301	68579	48967	5591	7146	9511	32230	41567	15547
4-NITROBENZOIC ACID (CAS# 62-23-7); (M-H)-	13799	26891	26334	18493	11844	28139	28928	30457	42708	27136	25218	27914	43692	34192	35760	24014	41056	31845	26298
4-NITROPHENOL (CAS# 100-02-7); (M-H)-	13823	12811	14976	13724	14852	17363	19782	16093	19341	16633	12982	15577	16002	14113	13322	12500	12340	18836	12502
4-PYRIDOXATE (CAS# 82-82-6); (M-H)-	213410	196722	152467	252661	270616	302517	116581	176312	107283	116683	455391	283453	363204	296004	213811	186405	236265	350398	158155
5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)-	3347	11031	4011		13792	15194		21087					23537						
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)-	17123	17950	12206	27456	23634	29396	23975	26657	25287	35350	17064	17508	14101	15836	22044	18578	25366	48920	14308
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)-	106952	110995	74241	178420	145344	188208	154760	165239	165917	225931	105375	117367	87779	93572	133460	117069	164475	313390	80937
5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)-	471406	165556	238159	544449	533171	380724	225013	214646	73247	225624		329302	476284		295080	224499	628242	537589	199550
5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M-H)-							30732												
5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M-H)-	1205													2771	1645	1732	1960	12133	
5-OXOPROLINE (CAS# 4042-36-8); (M-H)-	1471540	1672595	895596	1001191	1173546	1110190	577374	1081264	1641753	1030290	1133549	1284408	1920198	2055688	1638221	810581	1210079	1594561	909501
5-VALEROLACTONE (CAS# 542-28-9); (M+HCOO)-	4804	16889	10338	23956			14982		15484			33317	22345	18674	10152	8076		15042	21866
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)-	10828	7857	6434	12870	10095	16098	9387	25040	20575	13692	12132	8796	12428	11329	8704	10833	10121	12867	7573
7-AMINOCEPHALOSPORANIC ACID (CAS# 957-68-6); (M-H)-													3600						
ACETOACETATE (CAS# 541-50-4); (M-H)-	12536	5319	5268	1083	13721	10305	3306	6276		4038	13192	7210	9670		7937	7764	10809	5023	
ADENOSINE (CAS# 58-61-7); (M+HCOO)-	262653	343011	384492	537938	430027	507995	433871	379123	500572	299954	272522	278351	249026	248182	391163	203268	132023	126123	407595
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (2M-H)+		3506		17368	9038	15294	6103	10873	19586		10710		8834		6527			15111	
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)-	360707	368566	539715	745433	599931	698412	399190	559387	723864	1178755	533361	324856	535469	334205	431853	643861	181441	612596	198199
ADENOSINE 5'-PHOSPHOSULFATE (CAS# 485-84-7); (M-H)-		1201																	
ADIPIC ACID (CAS# 124-04-9 ); (M-H)-	26518	25589	14410	22187	17914	32093	18166		35992	30344	32549	17220	34250	112617	34183	40342	36875	43383	12471
ADP-RIBOSE (CAS# ); (M-H)-	4814	1252	7836	11339	11015	9126	8452	12714	9515	15651						6638		3679	1943
ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O]	30438	27794	30113	28839	94430	48132	52522	63780	45736	88622	126167	20009	103586	241060	88020	37334	103836	287912	22661
ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M-H)-			154023										82968			165274			182478
ALPHA-HYDROXYISOBUTYRIC ACID (CAS# 594-61-6); (M-H)-	26351	59920	37719	71546	51530	47517	51194	47981	70095	75843	37284	20193	43146	42689	21206	41990	12687		42501
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)-	41767	46808	47702	76640	48857	62578	57095	39180	47738	41427	37386	59303	87029	43575	61917	57881	41532	48152	49248
ARABITOL (CAS# 7643-75-6); (M+CL)-			4438			4507													6113
ARABITOL (CAS# 7643-75-6); (M+HCOO)-																1227			
ARACHIDONATE (CAS# 506-32-1); (M-H)-	2394956	1916185	1282041	2235243	1312577	1831725	734560	449461	659568	415508	1691733	1798024	1473148	1598542	2108420	1656392	746697	822715	1145379
ASPARAGINE (CAS# 70-47-3); (M-H)-			9574						40862									17684	
ASPARTATE (CAS# 56-84-8); (M-H)-					1469					6744	4831	2844	4229		2129				2863
AZELAIC ACID (CAS# 123-99-9); (M-H)-	113958	133633	86081	112471	113523	242586	193917	269624	341964	217681	204599	115547	182632	86850	89524	124686	116597	169560	77738
BETA-ALANINE (CAS# 107-95-9); (M-H)-					6087														
BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M-H)-				2014															
BETA-MALTOSE (CAS# 69-79-4); (2M+CL)-[-H2O]	1493995	1207279	2168897	981634	1308907	1347703	818575	1001653	631922	612263	1509671	1652560	1642869	221360	1231241	1312360	1775850	1645902	2215852
BETA-MALTOSE (CAS# 69-79-4); (2M-H)-[-H2O]	190114	151481	327924	138500	159735	177751	96662	124237			232384	227890	309217		161498	190854	43906	286426	58075
BETA-MALTOSE (CAS# 69-79-4); (M+CL)-		5506705	7045535				4578939	5782764	3492137	4314316	7585903		9845439			7176013	5990399	8203398	8562291
BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)-			92721									121751	166911						39143
BIOTIN (CAS# 58-85-5); (2M-H)-																		1950	
BIOTIN (CAS# 58-85-5); (M-H)-					2525	1534		2547											
BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M-H)-						3628			35636						2826	3434		19150	
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+CL)-				3212		1201													
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+HCOO)-				4632	2008		1804		3052		3019	1159			1644	4580			
CAPRYLIC ACID (CAS# 124-07-2); (M-H)-									6368							1662			
CATECHOL (CAS# 120-80-9); (M-H)-															1297				
CELLOBIOSE (CAS# 528-50-7); (M+CL)-		5506705	7045535				4578939	5779509	3492137	4314316	7585903		9845439			7176013	5990399	8203398	8562291
CHOLATE (CAS# 81-25-4); (2M-H)-					13385				2949	325496			10537					4763	
CHOLATE (CAS# 81-25-4); (M+CL)-					8928	3011	2071		4287	43530	1537		8163					4765	
CHOLATE (CAS# 81-25-4); (M-H)-	39818	101230	144808	153435	552640	144319	128686	35629	213235	2710479	149971	25186	508498	48544	102437	124406	12545	327189	24230
CHOLESTEROL HYDROGEN SULFATE (CAS# 1256-86-6); (M-H)-															9133	4318			
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+HCOO)-			1928								1319			4073					
CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)-	13209	2738	3652	45185	4433	23830	2652		1935		2294	6272	5116	4977	5092	3486		1828	1688
CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)-	317675	237112	205622	632281	228691	390973	162949	79481	77092	96292	145149	319865	370299	190775	356469	267566	98608	105380	125681
CIS-ZEATIN (CAS# 1637-39-4); (M+CL)-	205001	215438	209163	252042	231749	246027	271281	254196	258297	283401	222225	231143	203532	216952	219664	220868	207605	241008	216554
CIS-ZEATIN (CAS# 1637-39-4); (M-H)-	3748510	4174199	4216389	4745102	4493971	4711411	5013430	4867342	4962092	5265011	4188265	4281815	3960348	3968220	4046006	4135994	3978886	4776805	4256334
CITRAMALATE (CAS# 2306-22-1); (M-H)-	1661									45884				70676			98727		
CITRATE (CAS# 77-92-9); (M-H)-	135320		162551		192741				227882	381170	314765	4526	134384				217014	184554	157875
CORTICOSTERONE (CAS# 50-22-6); (M+CL)-	2193	1787		3573		2396		1346	3396	4310	5176	3228	3573	8305	2653		5725		
CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)-	34734	29933	13912	81494	10785	45568	22901	33810	74316	85128	87226	59260	72096	145574	58349	59136	120036	18946	17529
CORTISONE (CAS# 53-06-5); (M+HCOO)-												12937							
CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)-	113958	133633	86081	112479	113523	242586	193917	269624	341964	217681	206486	115547	182632	86850	89524	124686	116597	169560	77738
CYSTATHIONINE (CAS# 56-88-2); (M-H)-				29964		58416		37781			91563			28573	32733		81815		
CYSTINE (CAS# 56-89-3); (M-H)-	3191		2864		1299				2381		1348				2012				2517
CYTIDINE (CAS# 65-46-3); (M-H)-	24332			42010	65331				202490					2737					47255
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (2M-H)-	3019		2479	1884		2381	3080				2263			2138	3505		1907	1018	
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+CL)-														1063					
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)-									84343										
D-GALACTOSAMINE (CAS# 7535-00-4); (M+CL)-												39536							
D-GLUCOSAMINE (CAS# 3416-24-8); (M+CL)-												39536							
D-GLUCOSAMINE (CAS# 3416-24-8); (M-H)-																	1360		
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)-			154023										82968			165274			182478
D-LYXOSE (CAS# 1114-34-7); (M+CL)-			1452						27317									36073	
D-LYXOSE (CAS# 1114-34-7); (M-H)-	3152					1857					3093					4625			
D-ORNITHINE (CAS# 348-66-3); (M-H)-	3309				1037				1735		3582	2051	3349		1519		7812	9512	
D-PSICOSE (CAS# 551-68-8); (M+CL)-	4752427	6882798	6767215	3310124	5107191	3565575					5639480	4253859	2590927	3424998	5524491			3790038	
D-TAGATOSE (CAS# 87-81-0); (M+CL)-	4752427	6882798	6767215	3310124	5107191	3565575					5639480	4253859	2590927	3424998	5524491			3790038	
DEHYDROASCORBATE (CAS# 490-83-5); (M+CL)-	51158		88442	33513	48650			73256	66538			54905		64080		18070	36033		121302
DEHYDROASCORBATE (CAS# 490-83-5); (M+HCOO)-	10675		10964	32274	15042	32256	54445	34265	29054	20315	20312		8320	24481	35092		23829		14631
DEHYDROASCORBATE (CAS# 490-83-5); (M-H)-			324542																
DEOXYADENOSINE (CAS# 16373-93-6); (M-H)-																		1311	
DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)-	50461						35808				25006	25202		24349					
DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)-		57071	59889	90920	76304	69776	57042	85167	166129	166300			48104	125672		84040		209911	60280
DEOXYCYTIDINE (CAS# 951-77-9); (M-H)-													1472			1453			
DEOXYURIDINE (CAS# 951-78-0); (M+CL)-	2026		4707							7742									
DEOXYURIDINE (CAS# 951-78-0); (M+HCOO)-		19181		23061	7089	2125	8546					3224		48427	10370	6787			2042
DEOXYURIDINE (CAS# 951-78-0); (M-H)-	15854	26092			17668		15293	20570							14634		12619		
DEPHOSPHO-COA (CAS# 3633-59-8); (M-H)-				7792		4273		4936	4463	9578	5092			11010	1319	3176	9677	32638	4212
DGMP (CAS# 902-04-5); (M-H)-	360707	368566	539715	80430	599931	87214	399190	65468	723864	1178755	533361	324856	74090	56397	58842	87969	33031	89881	25998
DIACETYL (CAS# 431-03-8); (M+HCOO)-	168300	90589	60577	177940	76013	110703	171455	87096	103409	220818	125129	53713	92356	88720	60842	84494	121608	91202	76029
DIHYDROXYMANDELIC ACID (CAS# 775-01-9); (M-H)-					1106														
DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)-	1399933	1347030	654769	1733784	847944	1221817	349765	153069	180768	181339	808015	1195519	1195576	2313792	1843984	1532502	336830	439762	476219
EDTA (CAS# 60-00-4); (M-H)-								30906		14493				1049		24837	85113	200778	
ELAIDIC ACID (CAS# 112-79-8); (M-H)-	319741	237112	205622	632281	228691	390973	162949	79481	77092	96292	145149	319865	370299	190775	356469	267566	98608	105380	125681
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)-	156698	205957	228838	256567	268038	251309	306311	308539	273101	317215	226492	214685	166572	180501	174067	205579	186643	248489	192147
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)-	4991962	6088230	6887460	7611610	7552777	7374232	8713928	8828774	8136743	9079004	6564366	6568165	4821952	5307119	5191675	5698970	5636918	7197878	5996914
ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M-H)-		1909						2095	3550	3222			2723	2282					
ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)-	41600	88386	24242	45135	14673	77817	42120	88708	55678	9569	21520	27108	61103	323519	32663	17684	48041	252119	20188
FRUCTOSE (CAS# 57-48-7); (M+CL)-	4752427	6882798	6767215	3310124	5107191	3565575					5639480	4253859	2590927	3424998	5524491			3790038	
FRUCTOSE (CAS# 57-48-7); (M+HCOO)-	20741	17012	167452	11958	19146			172668			12561	19486	14178	8548		19289	200268	13057	202892
FUMARATE (CAS# 110-17-8); (2M-H)-										4352						2366			
FUMARATE (CAS# 110-17-8); (M-H)-	12929				1361				68729		41858	30137	43602	80130		15140		143382	12300
GALACTURONIC ACID (CAS# 91510-62-2); (M-H)-					1329								1278						
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)-	168300	90589	60577	157394	76013	110703	171455	87096	103409	220818	125129	53713	92356	88720	60842	84494	121608	91202	76029
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M-H)-	50280	31439	20722	44587	47630	33506	11559		46303	57491	23245	21537	19430	64255	34181	53402		57736	
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)-	41767	46808	47702	76879	48857	62578	57095	39180	47738	41427	37386	59184	87029	43575	61917	57881	41532	48152	47811
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)-	6772	9982	10398	16230	13767	14070	21071	20519	18184	27456	11373	11720	6616	8836	8603	10436	8511	19201	10257
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)-	8846	9506	10477	12616	10872	11730	16296	15644	13542	17109	10180	11406	7375	10714	9245	10874	10387	13797	10109
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)-	437932	522624	541952	690666	629750	654885	796639	773271	762096	900165	563051	571464	437155	494878	487795	545265	487563	742227	530227
GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O]	135320		277103	267807	192741	52887	463032		225560	381170	314319		143862		217136	302718	213331	256495	156403
GLUCONIC ACID (CAS# 526-95-4); (M-H)-									84343									502795	
GLUCOSE (CAS# 50-99-7); (M+CL)-	4752427	6882798	6767215	3310124	5107191	3565575					5639480	4253859	2590927	3424998	5524491			3790038	
GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)-			154023										82968			165274			182478
GLUCURONIC ACID (CAS# 6556-12-3); (M+CL)-							1747												
GLUCURONIC ACID (CAS# 6556-12-3); (M-H)-					1329								1278						
GLUTAMINE (CAS# 56-85-9); (M-H)-	138511		235912	71896		172810			287750		98701					156972			
GLUTARATE (CAS# 110-94-1); (M-H)-	168300	90589	60577	157394	76013	110703	171455	87096	103409	220818	125129	53713	92356	88720	60842	84494	121608	91202	76029
GLUTATHIONE (CAS# 27025-41-8); (M-H)-	1176785	1098581	848426	2478104	1291791	1997784	2029611	2128313	2747401	2980303	905506	491336	324196	1688956	1661847	2192168	1552276	5525002	749148
GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O]	30438	27794	16469	45967	94685	47862	22405	63780	44168	88622	126167	20009	94992	238284	54149	37334	103836	289191	22661
GLYCERALDEHYDE 3-PHOSPHATE DIETHYL ACETAL (CAS# 93965-35-6); (M-H)-								1491						3199					
GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)-	87946	67311	47093	126260	78480	123638			262121	155101	49401	23254			148578	158630	186217	206563	103398
GLYCINE (CAS# 56-40-6); (M-H)-	6134				3311								2736	4568			4713		
GLYCOCHOLATE (CAS# 475-31-0); (M-H)-	9710	10305	22321	14253	31651		4928	6254	11792	53919	35946	9351	310909	13927	30177	40409	6429	23462	6076
GUANINE (CAS# 73-40-5); (M-H)-								1820											
GUANOSINE (CAS# 118-00-3); (M+CL)-		1502															14525	17843	
GUANOSINE (CAS# 118-00-3); (M-H)-	139015	85875					199553							232177	220386		334734	304186	
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)-			15901																
HEPTADECANOATE (CAS# 506-12-7); (M-H)-	2548		1405	3677	1659	2862	2452	1166	2673	1859	1124	2037	2048	2777	1633	3073			
HOMOVANILLATE (CAS# 306-08-1); (M-H)-		4272		4624	3842	7355	2314	9239	7169	4988					3556	4279		6014	2227
HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)-	307259	158039	446231	142857	219444	231913	274976	310645	979624	207813	133989	518760	424603	580004	162243	176263	304041	332740	371652
HYPOTAURINE (CAS# 300-84-5); (M-H)-			2657		9250				1993										
HYPOXANTHINE (CAS# 68-94-0); (M-H)-	2981242	2318085	1478085		1928189	2211574	2446252	2309555	1816287	1254935	3045930	2601687	2025082	3476211	2312026	2092418	4204274	4913584	2518809
INDICAN (CAS# 487-60-5); (2M+CL)-[-H2O]																		52322	
INOSINE (CAS# 58-63-9); (M+CL)-	709633				580304	777883	967010	1077176			893443	660527	589488	697388	998902	736742	1059105	1118610	815633
INOSINE (CAS# 58-63-9); (M-H)-	18300000	12800000	11700000	17000000	15000000	18100000	22600000	24400000	13800000	15600000	22300000	19600000	17300000	17900000	23200000	19300000	29000000	30500000	24200000
ISOCITRATE (CAS# 320-77-4); (M-H)-	135320		162551		192741	33589			227882	378346	314765		134384				217014	288224	157875
ISOLEUCINE (CAS# 73-32-5); (M-H)-	765926	757237	561670	798887	939193	826730	903217	960786	1012078	968183	786923	640117	814420	515627	416943	417376	1045721	1280771	834262
ITACONATE (CAS# 97-65-4); (M-H)-			1979	8051		7286	8258							2329		5550	2453		3147
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)-	11545	15349	15952	30010	25202	27239	44528	44687	37700	55102	16205	17134	10401	13168	14182	15276	11516	41337	13803
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)-	1470294	1664301	1740703	2258820	2004100	2219833	2587473	2562039	2495501	2896905	1754366	1815924	1478715	1548725	1649122	1708384	1484895	2485710	1699163
L-ARGININE (CAS# 74-79-3); (M-H)-	1483						2029												
L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O]	2502	1298			1181												4290	1791	
L-HISTIDINE (CAS# 71-00-1); (M-H)-	112956	103864	108208	101206	126215	102413	115954	131751	113172	150651	113430	96496	93018	119199	79895	84979	154721	165016	137763
L-METHIONINE SULFOXIMINE (CAS# 15985-39-4); (M-H)-												200731			147476				
L-ORNITHINE (CAS# 70-26-8); (M-H)-	3309				1037				1735		3582	2051	3349		1519		7812	9512	
L-RHAMNOSE (CAS# 10030-85-0); (M+CL)-									43046										
L-RHAMNOSE (CAS# 10030-85-0); (M-H)-	1839		2752		1469						5780	1458		1426	1669				
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)-	80945	104320	107536	116604	119278	122083	146870	137697	150703	161932	108580	117847	83387	97984	90893	102495	93431	129648	100446
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)-		162671	171089	208567	193376	214332	216175				184656	176132	123328	155635	134220	147362	166831		156617
LACTOSE (CAS# 63-42-3); (M+CL)-		5506705	7045535				4578939	5782764	3492137	4314316	7601163		9845439			7176013	5990399	8203398	8562291
LACTOSE (CAS# 63-42-3); (M-H)-	146284	80698	147814	54221	95711						134484	141112	238826				150127	286978	181263
LANTHIONINE (CAS# 3183-08-2); (M-H)-	15070	9410	22773					25219		40300		11095			6493	18753	42628	42681	20572
LEUCINE (CAS# 328-39-2); (M-H)-	765926	757237	561670	798887	939193	826730	904449	960786	1012078	968183	786923	640117	814420	515627	416943	417376	1046126	1280771	834262
LEUKOTRIENE B4 (CAS# 71160-24-2); (M-H)-	4464	3511		4651		3962	3850	4812	6578	3528	8859	2127				9407		3973	2366
LINOLEATE (CAS# 60-33-3); (M-H)-	323046	473608	282390	367415	306637	373830	203668	105095	114613	154364	227670	385865	521145	406344	758042	642494	141513	203566	211767
LUMICHROME (CAS# 1086-80-2); (M-H)-	6638	4981	3198	10723	8837	10412	8157	10155	4347	6354	4723	4705	9452	4614	7742		5395	13299	8834
LYSINE (CAS# 56-87-1); (M-H)-	7004	5440	3227	5482	4283	5133	5221	6511	5039	4664	9699	5420	10230	7490	4058	4273	20069	26945	6890
MALATE (CAS# 97-67-6); (M-H)+[-H2O]	107145	113142	38926	114375		22932	58935	85220	177908		163014		77629	362913	84606		197932	234592	37979
MALATE (CAS# 97-67-6); (M-H)-	104799	134912	106274		113184	122395	320045	600316		477330	237822		162373	386597		96033	406286	2366908	70516
MALEAMATE (CAS# 557-24-4); (M-H)-	3302	22983					24364	46048	8794	24208	4579				4358	8759	32099		12798
MALEIC ACID (CAS# 110-16-7); (M-H)-	12929		39845		1361	24881			71153		41858	30137	43602	80130		15140		143382	12300
MALONATE (CAS# 141-82-2); (M-H)-			20365		26040			26907		15706				15508				41113	26302
MALONIC ACID-D4 (CAS# 813-56-9); (M-H)-			20365		26040			26907		15706				15508				38457	26302
MALTOSE (CAS# 69-79-4); (M+CL)-		5506705	7045535				4578939	5782764	3492137	4314316	7601163		9845439			7176013	5990399	8203398	8562291
MALTOSE (CAS# 69-79-4); (M+HCOO)-			92721									121751	166911						39143
MANDELIC ACID (CAS# 611-71-2); (M-H)-	1292			4984		4006	2013	1931			4157	2611	2474		2232			5030	3141
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)-			154023										82968			165274			182478
MELIBIOSE (CAS# 585-99-9); (M+CL)-		5506705	7045535				4578939	5782764	3492137	4314316	7601163		9845439			7176013	5990399	8203398	8562291
MELIBIOSE (CAS# 585-99-9); (M+HCOO)-			92721									121751	166911						39143
METHIONINE (CAS# 63-68-3); (M-H)-	190439	95392		128784	123144	99092	77671				189507		158081	36977	111489		307036	434643	
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)-		9365		30165						33509		10132		11936	24995			25674	10668
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)-										5078			1282						
METHYLMALONATE (CAS# 516-05-2); (M-H)-	5732843	5140893	4939788	8456226	7908142	7840641	3912802	6115003	5654694	8461910	4139997	3188476	3022366	6232966	6661542	7526767	3674316	4008655	2852964
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)-	26518	25589	14410	22243	17914	32093	18166		35992	31888	32514	17220	34252	113093	34183	40342	36875	43383	12471
MYRISTIC ACID (CAS# 544-63-8); (M-H)-	13735	11827	14787	20064	14496	18834	14104	6854	11465	9836	9819	20881	21492	8123	17705	16270	6206	8298	9683
MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)-		1512	1190	4183		1762	1211					4686	1702	4751	4299	2190		1487	
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)-		5198	8154	16023	11085		15334	19206	8714	21234	8743					8022			2538
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)-	318984	276489	133525	316424	260663	321340	323555	440598	369318	405050	222539	209772	163215	326486	202118	261072	335765	553427	157422
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)-	346905		176384	309528	324913		294556	402352	380367	297665	581929	375209	427271	464982				1260223	325648
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)-				13829										34533	20329				
N-ACETYL-L-CYSTEINE (CAS# 616-91-1); (M-H)-																		2449	
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)-	69190	71663	104836	230542	248604	181727	235569	235107	370491	582104	64963	99057	75910	34885	89760	127681	88917	166942	81741
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)-	8896	14996	32529	102095	61044	71257	83499	134576	62828	109202	42822	31723	26321	13448	41962	35324	21554	58768	13515
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)-					2076		5149		2816	48341							78040	3573	
N-AMIDINO-L-ASPARTATE (CAS# 6133-30-8); (M+CL)-							2245												
N-NITROSODIETHANOLAMINE (CAS# 1116-54-7); (M+CL)-									3447										
N-OLEOYLGLYCINE (CAS# 2601-90-3); (2M-H)-				1008															
N-OLEOYLGLYCINE (CAS# 2601-90-3); (M-H)-	5896	3034	3353	7158	3469	6677	1702	1567		1127	4656	5631	4459	5675		4298	1922	2190	2104
NAD (CAS# 53-84-9); (M-H)-		1318				5347	7911			6287		1621			1774				1852
NERVONIC ACID (CAS# 506-37-6); (M-H)-	1089																		
NICOTINAMIDE HYPOXANTHINE DINUCLEOTIDE (CAS# 22052-73-9); (M-H)-	4559																		
NICOTINATE (CAS# 59-67-6); (M-H)-	188426		200249			24719	116113		72015	113957	214135		119968	166832	121849	110857		198472	18290
NORLEUCINE (CAS# 327-57-1); (M-H)-	765926	757237	561670	798887	939193	826730	904496	960786	1012078	968183	786923	640117	814420	515627	416943	417376	1048538	1280771	834262
O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M-H)-																		5911	
OLEIC ACID (CAS# 112-80-1); (M-H)-	319741	237112	205622	635669	228691	390973	162949	79481	77092	96292	145149	319865	370299	192398	356469	267566	98541	105380	125681
OPHTHALMIC ACID (CAS# 495-27-2); (M-H)-									300109										
OROTATE (CAS# 65-86-1); (M-H)-	30965	23741							21598	27435									
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-2H)-2																		11138	
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)-	1176785	1098641	848426	2477452	1291791	1997784	2029485	2127982	2747348	2978772	905495	491285	324196	1688870	1661782	2191635	1552276	5524992	749020
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (2M-H)-												1302							
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M-H)-																1130			
PALATINOSE (CAS# 343336-76-5); (M+CL)-		5506705	7045535				4578939	5782764	3492137	4314316	7585903		9845439			7176013	5990399	8203398	8562291
PALATINOSE (CAS# 343336-76-5); (M+HCOO)-			92721									121751	166911						39143
PALMITATE (CAS# 57-10-3); (M-H)-	66102	60927	60705	118881	59164	83366	71434	37762	41763	47374	41808	71626	165243	57656	88712	74903	43291	49159	57659
PALMITOLEIC ACID (CAS# 373-49-9); (M-H)-	88021	79103	116245	200577	99579	172272	92145	28511	26162	42434	61421	221217	186422	67052	172607	136460	36035	49624	72891
PANTOTHENATE (CAS# 79-83-4); (M+CL)-		7649		17311	12559	13623		9098		7811	17361	13089	10837	16667	18331	15651		24119	7777
PANTOTHENATE (CAS# 79-83-4); (M-H)-	922366	876436	797912	2006987	1521236	1619730	408315	948450	646038	913143	2099327	1490780	1357665	1970583	2315788	1722242	1027720	2855397	978237
PARAXANTHINE (CAS# 611-59-6); (M-H)-			6113	40951		6339		21546		58652						3869	6770		18996
PENTANOATE (CAS# 109-52-4); (M+HCOO)-								10033	7109								8833		
PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)-	219801	94406	110080	374041	221292	220543	245380	195845	243669	402737	157225	156886	130078	61374	191466	135000	164849	277787	119209
PHENYL ACETATE (CAS# 122-79-2); (M-H)-	16769		13273	27462	14980	17792	14690	15021	20979	28447	13066	11822	13232		16045	9938	15693	21454	12128
PHENYLACETIC ACID (CAS# 103-82-2); (M+HCOO)-					3842										3556	4279		6014	2227
PHENYLALANINE (CAS# 63-91-2); (M-H)-	1564082	1259468	792413	1545919	1445440	1480160	1832486	2273172	1793710	1730767	2098228	1384154	1509557	1550060	1125842	1041736	3537104	5298454	1704138
PHENYLPYRUVATE (CAS# 156-06-9); (M-H)-												1045							
PHOSPHOCREATINE (CAS# 67-07-2); (M-H)-	2199				1241						1464	1023						1406	
PICOLINIC ACID (CAS# 98-98-6); (M-H)-	188426	184321	117477		4899		113365	24057	71964	115354	214134		119968	166899	121930	105227		197403	
PINITOL (CAS# 10284-63-6); (M+CL)-		9319		30165						33509		10132		11936	24995			25674	9164
PROPENOATE (CAS# 79-10-7); (M-H)-				12348										15834					
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+CL)-						5049										1462			
PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)-	1960	14498	2147	10583	7081	9111	3726	7753	25496		14035	3373					9733	12843	3364
PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)-[-H2O]									3638		1545						6288	1600	1453
PTERIN (CAS# 2236-60-4); (M-H)-															3021				
PURINE (CAS# 120-73-0); (M-H)-										5178									
PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (2M-H)+																		2492	
PYRUVATE (CAS# 127-17-3); (M-H)-	1581		26911		2420	1590			15442							1107		30063	
RAFFINOSE (CAS# 512-69-6); (M+CL)-	4641987	4133995	6179594	3290383	4336999	4198510	2993036	3918948	2444839	2600561	5209540	5619207	6833458	1090432	4310602	4850405	5665990	5823715	7318365
RAFFINOSE (CAS# 512-69-6); (M+HCOO)-	141503	103845	228902	95741	115325	114276	69535	99172	56584	69497	172857	273153	298536		119592	149808	209521	209476	274881
RESORCINOL MONOACETATE (CAS# 102-29-4); (M-H)-								3610											
RETINOATE (CAS# 302-79-4); (M-H)-	21056	25252	20947		15702		30091	7491	15148	13810	13054	29128	16010	30876	23195	23625		12753	15515
RIBITOL (CAS# 488-81-3); (M+CL)-			4438			4507													6113
RIBOFLAVIN (CAS# 83-88-5); (M+CL)-								1110									3007		
RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)-	9163	5118	3811	6681	7423	10286	8081	19843	9585	11760	16214	10295	11734	17841	13224	13213	20698	53210	5060
RIBOFLAVIN (CAS# 83-88-5); (M-H)-	9182	4646	2294	5986	8038	9423	6805	17444	8014	10145	16266	9197	11323	17139	13090	11157	18881	49729	5385
RIBOSE (CAS# 50-69-1); (M+CL)-			1452						25625									33811	
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)-	81999		56265	171656	98771	102999	159539			152940	134736	85881	112713	83268	114022	146351	131634	449974	90225
SALICYLATE (CAS# 69-72-7); (M-H)-	8836	12321						20251		19450	16579			50180	34496	45859			
SEBACIC ACID (CAS# 111-20-6); (M-H)-	8547	8417	5786	10345	8752	16217	13790	11020	17586	11059	9687	7721	10647	10499	9746	8986	8430	11657	6302
SERINE (CAS# 56-45-1); (M-H)-	12845	5827	6240		4428	2992	3089	3468	3515	4456	4892	6947	7011	7434	3804	3356	8530	6231	5134
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+CL)-			64411		168799												105489		
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+HCOO)-											1972					1422			
STACHYOSE (CAS# 54261-98-2); (M+CL)-	1493995	1207279	2168897	981634	1308907	1347703	821463	1001653	631922	612263	1509671	1652560	1642869	221360	1231241	1312360	1775850	1645902	2215852
STACHYOSE (CAS# 54261-98-2); (M+HCOO)-	36047		60231	26095	30180		19149					44483	60277	4608	33514	38391	52616		72804
STACHYOSE (CAS# 54261-98-2); (M-H)-	189935	151481	64040	138500	159735	177751	96662	124237	71995	85320	232384	49575	56131	27084	161498	190854	40384	286426	58075
STEARATE (CAS# 57-11-4); (M-H)-	64084	37241	32051	80553	33279	53307	40963	20703	36281	33575	25069	40720	38734	48327	44203	42483	20921	25884	29904
SUBERIC ACID (CAS# 505-48-6); (M-H)-	35190	30395		38470	27050	60320	35478	62594	88504	53992	41945	29266	43492	47500		38186	35048	39223	
SUCCINATE (CAS# 110-15-6); (M-H)-	5732843	5140893	4951247	8440495	7904613	7884397	3912802	6150537	5672633	8469251	4139997	3188476	3022366	6232966	6649709	7529291	3674316	3983434	2852964
SUCROSE (CAS# 57-50-1); (M+CL)-		5506705	7045535				4578939	5782764	3492137	4314316	7585903		9845439			7176013	5990399	8203398	8562291
SUCROSE (CAS# 57-50-1); (M+HCOO)-			92721									121751	166911						39143
TAURINE (CAS# 107-35-7); (M-H)-	1097665		2004634	1362129	1183411	1532233		1661974	1559341		1950652			2058058		1923016		1680069	
TAUROLITHOCHOLATE (CAS# 516-90-5); (M-H)-		48002	33136	24356	99018	65901	35134	64961	24778		58180	29134	52340	24425	85700	72885	29235	86178	50978
THEOPHYLLINE (CAS# 58-55-9); (M-H)-			6077	32802		6250				10294						3864			19013
THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-									4837		7178	4164					68822	19999	1567
THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O]	1960	14498	2147	10583	7081	9111	3726	7753	25496		14035	3373					9733	12843	3364
THYMIDINE (CAS# 50-89-5); (M+CL)-									11209										
THYMIDINE (CAS# 50-89-5); (M+HCOO)-	15532	26248				17356	18645		31513	21721	16599		9293	24364	12794	10918	15693		3961
THYMIDINE (CAS# 50-89-5); (M-H)-	13189	16731	3691		8460	11282	13565	10849	24004	15954	11093			15177	8872	6643	12305	12970	
TRANS-ACONITATE (CAS# 4023-65-8); (M-H)-			324542																
TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)-	319741	237112	205622	635669	228691	390973	162949	79481	77092	96292	145149	319865	370299	192398	356469	267566	98541	105380	125681
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-				44378	16585				16628		31033			79679				25267	
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O]	90499		117174	53495		93907	111037	53607		63568	48298	118491					53374	26931	114357
TRYPTOPHAN (CAS# 73-22-3); (M-H)-	455950			549368				604225			549874		452121	391943	410459		844273	1189360	
TYROSINE (CAS# 60-18-4); (M-H)-	481200	393982	331091	259141	240338	364010	468956	438728	357060	304689	536778	447456		253855	206474	162203	708883	884250	449602
UDP-GALACTOSE (CAS# 2956-16-3); (M-H)-			11547	43638		23606				12778						11239	24295	89170	
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M-H)-		158701			162575		164194			278724					139582				
URACIL (CAS# 66-22-8); (M-H)-			108823		127395									164031		123491			
URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M-H)-	26672	23741							21598	27435									
URATE (CAS# 69-93-2); (M-H)-	272616	308340	197846	848126	565018	1020967	438534	1646783	2445107	1881039	534390	211716	836983	505467	688178	797555	367701	1055741	175209
URIDINE (CAS# 58-96-8); (M+CL)-	1841767	1882727	1141272	2545032	1895493	1956143	1711445	2346430	1487418	2208048	2065876	1369361	1402769	1700477	1983440	1959302	2328109	2149141	1450494
URIDINE (CAS# 58-96-8); (M+HCOO)-	1399375	1666415	1200320	1341310	1250937		1159112				1571729	1470204	1383858	1005020	1393168	949059			1315809
URIDINE (CAS# 58-96-8); (M-H)-	3104802	4091630	3908384	3319172	2920940	2753869	3598926	2930209	2096539	2951324	4057543	4369314	4254200	2830237	3049219	4948840	5322620	6962940	4007898
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)-	125090	200540	205912	226419	171614	228190	156945	197928	300245	455193	180062	165425	249711	194379		274077	118002	290234	
UROCANATE (CAS# 104-98-3); (M-H)-	62720	46263	67845	75963	72076		66253			36110	1381	81125		26641	80874	47339	2048	38579	
URSODIOL (CAS# 128-13-2); (M+HCOO)-		1025			1507	1796					4350	1850	9278	1664	3100			3815	
URSODIOL (CAS# 128-13-2); (M-H)-							35808							24349					
VALINE (CAS# 72-18-4); (M-H)-	465286	165556	238159	546623	533806	381702	226245	214646	73247	225232		329302	476284		295080	224499	637657	738425	199550
XANTHINE (CAS# 69-89-6); (M-H)-	4047248	3456783	2333845	3830856	3405720	3839884	4171387	12000000	9837470	3377557	13900000	11000000	5457903	10600000	4201770	3361190	7618926	18400000	12400000
XANTHOSINE (CAS# 146-80-5); (M-H)-	381690	434342	407887	353968	556901	519215	359007	964383	1182974	876276	976256	707659	1177973	622718	453407	882536	1154661	2377113	500894
XANTHURENIC ACID (CAS# 59-00-7); (M-H)-					2528										1674			1561	
XYLOSE (CAS# 58-86-6); (M+HCOO)-									84343										
ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)-	205001	215438	209163	252042	231749	246027	271281	254196	258297	283401	222225	231143	203532	213788	219687	220868	207605	241008	216554
ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)-	3748510	4177743	4216389	4744496	4494528	4716687	5013430	4867342	4962092	5265011	4167005	4285866	3943405	3953014	4027561	4135994	3978886	4782959	4256657
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)-	198.0658	0.819		440473
(S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)-	130.0632	4.494		47
(S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)-	158.0327	0.766		1149667
1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)-	281.1104	3.259		27476
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+HCOO)-	356.2915	22.648		5283468
11-DEOXYCORTISOL (CAS# 152-58-9); (M+CL)-	346.2161	15.397		440707
11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)-	346.2145	15.392		440707
16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)-	495.333	22.299		460602
16:0-18:0 PC (CAS# 59403-51-9); (M+CL)-	761.594	25.448		18631368
16:0-18:0 PC (CAS# 59403-51-9); (M+HCOO)-	761.5907	25.541		18631368
18:0 LYSO-PE (CAS# 69747-55-3); (M-H)-	481.3165	22.669		9547068
2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE (CAS# 1032-65-1); (2M-H)-	307.0554	0.706		13945
2'-DEOXYINOSINE (CAS# 890-38-0); (M-H)-	252.0876	2.092		65058
2-AMINOETHYL DIHYDROGEN PHOSPHATE (CAS# 1071-23-4 ); (M-H)-	141.0183	0.683		1015
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)-	164.0677	0.688		439268
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)-	118.0629	3.388		853180
2-HYDROXYBUTYRATE (CAS# ); (M-H)-	104.0477	1.756		11266
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)-	146.0583	3.565		12046
2-METHYLMALEATE (CAS# 498-23-7); (M-H)-	130.0267	2.401		643798
2-OXOADIPATE (CAS# 3184-35-8); (M-H)-	160.0364	1.486		71
20:0 LYSO PC (CAS# 108341-80-6); (M+CL)-	551.3937	22.726		24779473
20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)-	551.4004	22.918		24779473
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+HCOO)-	814.6944	27.834		44260127
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)-	182.0578	3.813		9378
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)-	162.052	1.599		1662
3-HYDROXYKYNURENINE (CAS# 2147-61-7); (M-H)-	224.0816	1.093		11811
3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)-	152.0464	7.492		12122
3-HYDROXYPYRUVIC ACID (CAS# 1113-60-6); (M-H)-	104.0104	0.844		964
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)-	146.0583	3.555		12284
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)-	160.0733	5.701		12292
3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M-H)-	132.0524	0.719		111
3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+CL)-[-H2O]	318.259	20.519		92787
3BETA-HYDROXYANDROST-5-EN-17-ONE 3-SULFATE (CAS# ); (M-H)-	368.1674	15.579		12594
4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)-	138.0325	4.014		135
4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)-	130.0626	4.899		70
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)-	130.0626	4.899		70
4-NITROBENZOIC ACID (CAS# 62-23-7); (M-H)-	167.0219	8.514		101532566
4-NITROPHENOL (CAS# 100-02-7); (M-H)-	139.0271	7.037		980
4-PYRIDOXATE (CAS# 82-82-6); (M-H)-	183.0531	1.903		6723
5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)-	251.1	2.519		439182
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)-	297.0899	4.487		439176
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)-	297.0896	4.486		439176
5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)-	117.0781	0.99		138
5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M-H)-	191.0585	4.27		1826
5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M-H)-	459.1889	3.664		9825434
5-OXOPROLINE (CAS# 4042-36-8); (M-H)-	129.0423	1.152		7405
5-VALEROLACTONE (CAS# 542-28-9); (M+HCOO)-	100.0531	1.926		10953
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)-	160.0733	5.701		385
7-AMINOCEPHALOSPORANIC ACID (CAS# 957-68-6); (M-H)-	272.0445	1.569		441328
ACETOACETATE (CAS# 541-50-4); (M-H)-	102.0322	2.847		96
ADENOSINE (CAS# 58-61-7); (M+HCOO)-	267.0972	1.657		60961
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (2M-H)+	347.0597	0.963		6083
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)-	347.0628	0.954		6083
ADENOSINE 5'-PHOSPHOSULFATE (CAS# 485-84-7); (M-H)-	427.0163	0.593		10238
ADIPIC ACID (CAS# 124-04-9 ); (M-H)-	146.0583	3.555		196
ADP-RIBOSE (CAS# ); (M-H)-	559.075	0.957		33576
ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O]	180.0638	1.604		439507
ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M-H)-	260.0274	0.726		123912
ALPHA-HYDROXYISOBUTYRIC ACID (CAS# 594-61-6); (M-H)-	104.0475	1.756		440873
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)-	278.2223	22.847		5280934
ARABITOL (CAS# 7643-75-6); (M+CL)-	152.0676	0.671		94154
ARABITOL (CAS# 7643-75-6); (M+HCOO)-	152.0673	0.731		94154
ARACHIDONATE (CAS# 506-32-1); (M-H)-	304.2409	22.707		444899
ASPARAGINE (CAS# 70-47-3); (M-H)-	132.0524	0.719		6267
ASPARTATE (CAS# 56-84-8); (M-H)-	133.0371	0.65		5960
AZELAIC ACID (CAS# 123-99-9); (M-H)-	188.1049	10.724		2266
BETA-ALANINE (CAS# 107-95-9); (M-H)-	89.0479	0.646		239
BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M-H)-	240.1214	0.622		112072
BETA-MALTOSE (CAS# 69-79-4); (2M+CL)-[-H2O]	342.1152	0.719		439186
BETA-MALTOSE (CAS# 69-79-4); (2M-H)-[-H2O]	342.1137	0.838		439186
BETA-MALTOSE (CAS# 69-79-4); (M+CL)-	342.1133	0.686		439186
BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)-	342.1135	0.777		439186
BIOTIN (CAS# 58-85-5); (2M-H)-	244.0875	5.887		11966127
BIOTIN (CAS# 58-85-5); (M-H)-	244.0866	6.254		11966127
BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M-H)-	498.1047	1.042		90657696
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+CL)-	643.5007	23.252		46891735
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+HCOO)-	643.4989	22.94		46891735
CAPRYLIC ACID (CAS# 124-07-2); (M-H)-	144.1149	10.095		379
CATECHOL (CAS# 120-80-9); (M-H)-	110.0368	2.732		289
CELLOBIOSE (CAS# 528-50-7); (M+CL)-	342.1133	0.686		294
CHOLATE (CAS# 81-25-4); (2M-H)-	408.2875	20.35		221493
CHOLATE (CAS# 81-25-4); (M+CL)-	408.2853	20.348		221493
CHOLATE (CAS# 81-25-4); (M-H)-	408.2877	20.341		221493
CHOLESTEROL HYDROGEN SULFATE (CAS# 1256-86-6); (M-H)-	466.3123	23.964		65076
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+HCOO)-	183.0651	0.624		1014
CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)-	310.2875	23.257		5282768
CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)-	282.2562	22.929		5282761
CIS-ZEATIN (CAS# 1637-39-4); (M+CL)-	219.112	3.896		688597
CIS-ZEATIN (CAS# 1637-39-4); (M-H)-	219.1124	3.892		688597
CITRAMALATE (CAS# 2306-22-1); (M-H)-	148.0372	1.351		441696
CITRATE (CAS# 77-92-9); (M-H)-	192.0273	0.885		311
CORTICOSTERONE (CAS# 50-22-6); (M+CL)-	346.2161	15.395		5753
CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)-	346.2145	15.392		5753
CORTISONE (CAS# 53-06-5); (M+HCOO)-	360.1938	13.38		222786
CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)-	142.0994	10.724		15091
CYSTATHIONINE (CAS# 56-88-2); (M-H)-	222.069	0.69		439258
CYSTINE (CAS# 56-89-3); (M-H)-	240.0219	0.637		6857538
CYTIDINE (CAS# 65-46-3); (M-H)-	243.0833	0.657		6175
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (2M-H)-	488.1119	0.577		13804
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+CL)-	488.1069	0.75		13804
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)-	150.0517	0.783		66308
D-GALACTOSAMINE (CAS# 7535-00-4); (M+CL)-	179.0778	0.646		3034366
D-GLUCOSAMINE (CAS# 3416-24-8); (M+CL)-	179.0778	0.646		439213
D-GLUCOSAMINE (CAS# 3416-24-8); (M-H)-	179.0782	0.616		439213
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)-	260.0274	0.726		5958
D-LYXOSE (CAS# 1114-34-7); (M+CL)-	150.052	0.728		65550
D-LYXOSE (CAS# 1114-34-7); (M-H)-	150.0514	0.682		65550
D-ORNITHINE (CAS# 348-66-3); (M-H)-	132.0898	0.568		6262
D-PSICOSE (CAS# 551-68-8); (M+CL)-	180.0625	0.656		90008
D-TAGATOSE (CAS# 87-81-0); (M+CL)-	180.0625	0.656		90008
DEHYDROASCORBATE (CAS# 490-83-5); (M+CL)-	174.015	0.801		210328
DEHYDROASCORBATE (CAS# 490-83-5); (M+HCOO)-	174.0168	0.847		210328
DEHYDROASCORBATE (CAS# 490-83-5); (M-H)-	174.0163	0.8		210328
DEOXYADENOSINE (CAS# 16373-93-6); (M-H)-	251.1027	1.556		13730
DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)-	392.2908	21.778		222528
DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)-	227.0892	0.996		13711
DEOXYCYTIDINE (CAS# 951-77-9); (M-H)-	227.0903	0.618		13711
DEOXYURIDINE (CAS# 951-78-0); (M+CL)-	228.0763	1.616		13712
DEOXYURIDINE (CAS# 951-78-0); (M+HCOO)-	228.0733	1.64		13712
DEOXYURIDINE (CAS# 951-78-0); (M-H)-	228.0725	1.637		13712
DEPHOSPHO-COA (CAS# 3633-59-8); (M-H)-	687.1456	3.759		444485
DGMP (CAS# 902-04-5); (M-H)-	347.0634	1.164		6994968
DIACETYL (CAS# 431-03-8); (M+HCOO)-	86.0366	2.056		650
DIHYDROXYMANDELIC ACID (CAS# 775-01-9); (M-H)-	184.0371	0.919		85782
DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)-	328.2408	22.688		445580
EDTA (CAS# 60-00-4); (M-H)-	292.0918	1.159		6049
ELAIDIC ACID (CAS# 112-79-8); (M-H)-	282.2562	22.929		637517
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)-	480.3452	19.808		115196
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)-	480.3458	19.809		115196
ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M-H)-	141.0183	0.696		1015
ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)-	132.0422	2.596		11756
FRUCTOSE (CAS# 57-48-7); (M+CL)-	180.0625	0.656		5984
FRUCTOSE (CAS# 57-48-7); (M+HCOO)-	180.0623	0.674		5984
FUMARATE (CAS# 110-17-8); (2M-H)-	116.0104	1.22		444972
FUMARATE (CAS# 110-17-8); (M-H)-	116.0116	1.266		444972
GALACTURONIC ACID (CAS# 91510-62-2); (M-H)-	194.041	0.813		84740
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)-	86.0366	2.056		7302
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M-H)-	250.0603	1.003		123938
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)-	278.2223	22.847		5280933
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)-	346.1423	8.497		6466
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)-	346.1425	8.502		6466
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)-	346.1418	8.498		6466
GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O]	210.0387	0.724		33037
GLUCONIC ACID (CAS# 526-95-4); (M-H)-	196.0572	0.818		10690
GLUCOSE (CAS# 50-99-7); (M+CL)-	180.0625	0.656		5793
GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)-	260.0274	0.726		65533
GLUCURONIC ACID (CAS# 6556-12-3); (M+CL)-	194.0424	0.666		94715
GLUCURONIC ACID (CAS# 6556-12-3); (M-H)-	194.041	0.813		94715
GLUTAMINE (CAS# 56-85-9); (M-H)-	146.0679	0.635		5961
GLUTARATE (CAS# 110-94-1); (M-H)-	132.0422	2.056		743
GLUTATHIONE (CAS# 27025-41-8); (M-H)-	612.152	1.367		124886
GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O]	90.0309	1.647		79014
GLYCERALDEHYDE 3-PHOSPHATE DIETHYL ACETAL (CAS# 93965-35-6); (M-H)-	244.0716	3.348		3334922
GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)-	172.012	0.72		2526
GLYCINE (CAS# 56-40-6); (M-H)-	75.032	0.634		750
GLYCOCHOLATE (CAS# 475-31-0); (M-H)-	465.3084	18.867		10140
GUANINE (CAS# 73-40-5); (M-H)-	151.049	0.844		764
GUANOSINE (CAS# 118-00-3); (M+CL)-	283.0927	1.768		6802
GUANOSINE (CAS# 118-00-3); (M-H)-	283.091	1.833		6802
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)-	363.0605	1		6804
HEPTADECANOATE (CAS# 506-12-7); (M-H)-	270.2554	22.999		10465
HOMOVANILLATE (CAS# 306-08-1); (M-H)-	182.0564	5.707		1738
HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)-	392.2952	22.889		5283820
HYPOTAURINE (CAS# 300-84-5); (M-H)-	109.0188	0.629		107812
HYPOXANTHINE (CAS# 68-94-0); (M-H)-	136.0377	1.116		790
INDICAN (CAS# 487-60-5); (2M+CL)-[-H2O]	295.107	1.025		441564
INOSINE (CAS# 58-63-9); (M+CL)-	268.0826	1.777		6021
INOSINE (CAS# 58-63-9); (M-H)-	268.0813	1.826		6021
ISOCITRATE (CAS# 320-77-4); (M-H)-	192.0269	0.734		5318532
ISOLEUCINE (CAS# 73-32-5); (M-H)-	131.094	1.613		6306
ITACONATE (CAS# 97-65-4); (M-H)-	130.0274	1.852		811
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)-	210.1252	13.139		5281166
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)-	210.1258	13.139		5281166
L-ARGININE (CAS# 74-79-3); (M-H)-	174.1116	0.62		6322
L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O]	196.0569	0.673		152304
L-HISTIDINE (CAS# 71-00-1); (M-H)-	155.0691	0.627		6274
L-METHIONINE SULFOXIMINE (CAS# 15985-39-4); (M-H)-	180.0581	0.673		89034
L-ORNITHINE (CAS# 70-26-8); (M-H)-	132.0898	0.568		6262
L-RHAMNOSE (CAS# 10030-85-0); (M+CL)-	164.0677	0.688		25310
L-RHAMNOSE (CAS# 10030-85-0); (M-H)-	164.0692	0.62		25310
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)-	206.0842	3.625		16217285
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)-	138.0445	5.359		227
LACTOSE (CAS# 63-42-3); (M+CL)-	342.1133	0.686		440995
LACTOSE (CAS# 63-42-3); (M-H)-	342.1147	0.811		440995
LANTHIONINE (CAS# 3183-08-2); (M-H)-	208.0522	0.838		102950
LEUCINE (CAS# 328-39-2); (M-H)-	131.094	1.613		6106
LEUKOTRIENE B4 (CAS# 71160-24-2); (M-H)-	336.229	20.73		5280492
LINOLEATE (CAS# 60-33-3); (M-H)-	280.2405	22.728		5280450
LUMICHROME (CAS# 1086-80-2); (M-H)-	242.0802	10.913		5326566
LYSINE (CAS# 56-87-1); (M-H)-	146.1054	0.574		5962
MALATE (CAS# 97-67-6); (M-H)+[-H2O]	134.0205	0.771		222656
MALATE (CAS# 97-67-6); (M-H)-	134.0216	0.867		222656
MALEAMATE (CAS# 557-24-4); (M-H)-	115.027	0.669		5280451
MALEIC ACID (CAS# 110-16-7); (M-H)-	116.0116	1.036		444266
MALONATE (CAS# 141-82-2); (M-H)-	104.0104	0.876		867
MALONIC ACID-D4 (CAS# 813-56-9); (M-H)-	108.0351	0.876		867
MALTOSE (CAS# 69-79-4); (M+CL)-	342.1133	0.686		439186
MALTOSE (CAS# 69-79-4); (M+HCOO)-	342.1135	0.777		439186
MANDELIC ACID (CAS# 611-71-2); (M-H)-	152.0467	5.63		11914
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)-	260.0274	0.726		439198
MELIBIOSE (CAS# 585-99-9); (M+CL)-	342.1133	0.686		440658
MELIBIOSE (CAS# 585-99-9); (M+HCOO)-	342.1135	0.777		440658
METHIONINE (CAS# 63-68-3); (M-H)-	149.0499	1.043		6137
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)-	194.0808	0.953		94214
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)-	194.0771	0.656		94214
METHYLMALONATE (CAS# 516-05-2); (M-H)-	118.0271	1.328		487
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)-	146.0583	3.555		73917
MYRISTIC ACID (CAS# 544-63-8); (M-H)-	228.2089	22.456		11005
MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)-	226.1928	22.128		5281119
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)-	246.1001	7.952		439917
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)-	191.0615	4.081		448580
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)-	131.0581	1.521		88064
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)-	175.0467	0.649		65065
N-ACETYL-L-CYSTEINE (CAS# 616-91-1); (M-H)-	324.0442	3.614		12035
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)-	173.1052	7.191		75619
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)-	207.0889	7.727		74839
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)-	309.1049	0.535		439197
N-AMIDINO-L-ASPARTATE (CAS# 6133-30-8); (M+CL)-	175.0608	0.785		439918
N-NITROSODIETHANOLAMINE (CAS# 1116-54-7); (M+CL)-	134.0695	0.746		14223
N-OLEOYLGLYCINE (CAS# 2601-90-3); (2M-H)-	339.2746	22.286		6436908
N-OLEOYLGLYCINE (CAS# 2601-90-3); (M-H)-	339.274	22.531		6436908
NAD (CAS# 53-84-9); (M-H)-	663.1115	0.926		5893
NERVONIC ACID (CAS# 506-37-6); (M-H)-	366.3489	24.15		5281120
NICOTINAMIDE HYPOXANTHINE DINUCLEOTIDE (CAS# 22052-73-9); (M-H)-	664.094	1.219		440334
NICOTINATE (CAS# 59-67-6); (M-H)-	123.0318	1.076		938
NORLEUCINE (CAS# 327-57-1); (M-H)-	131.094	1.613		21236
O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M-H)-	219.0758	0.901		439406
OLEIC ACID (CAS# 112-80-1); (M-H)-	282.2562	22.929		445639
OPHTHALMIC ACID (CAS# 495-27-2); (M-H)-	289.1266	1.227		7018721
OROTATE (CAS# 65-86-1); (M-H)-	156.0159	0.875		967
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-2H)-2	612.1522	1.398		65359
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)-	612.152	1.367		65359
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (2M-H)-	327.0936	1.948		83944
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M-H)-	327.0953	2.257		83944
PALATINOSE (CAS# 343336-76-5); (M+CL)-	342.1133	0.686		439559
PALATINOSE (CAS# 343336-76-5); (M+HCOO)-	342.1135	0.777		439559
PALMITATE (CAS# 57-10-3); (M-H)-	256.2403	22.847		985
PALMITOLEIC ACID (CAS# 373-49-9); (M-H)-	254.2247	22.59		445638
PANTOTHENATE (CAS# 79-83-4); (M+CL)-	219.109	3.279		6613
PANTOTHENATE (CAS# 79-83-4); (M-H)-	219.1109	3.281		6613
PARAXANTHINE (CAS# 611-59-6); (M-H)-	180.0647	4.386		4687
PENTANOATE (CAS# 109-52-4); (M+HCOO)-	102.0671	2.218		7991
PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)-	136.0523	3.813		999
PHENYL ACETATE (CAS# 122-79-2); (M-H)-	136.0532	3.845		999
PHENYLACETIC ACID (CAS# 103-82-2); (M+HCOO)-	136.0512	5.707		999
PHENYLALANINE (CAS# 63-91-2); (M-H)-	165.079	2.521		6140
PHENYLPYRUVATE (CAS# 156-06-9); (M-H)-	164.0459	5.515		997
PHOSPHOCREATINE (CAS# 67-07-2); (M-H)-	211.0376	1.136		9548602
PICOLINIC ACID (CAS# 98-98-6); (M-H)-	123.0311	1.065		1018
PINITOL (CAS# 10284-63-6); (M+CL)-	194.0808	0.96		164619
PROPENOATE (CAS# 79-10-7); (M-H)-	72.0218	1.001		6581
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+CL)-	352.2237	16.865		5280360
PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)-	352.2232	16.88		5280360
PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)-[-H2O]	352.223	16.908		5280360
PTERIN (CAS# 2236-60-4); (M-H)-	163.0499	1.53		73000
PURINE (CAS# 120-73-0); (M-H)-	120.0426	1.594		1044
PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (2M-H)+	247.0222	1.025		1051
PYRUVATE (CAS# 127-17-3); (M-H)-	88.0166	0.719		1060
RAFFINOSE (CAS# 512-69-6); (M+CL)-	504.1673	0.712		439242
RAFFINOSE (CAS# 512-69-6); (M+HCOO)-	504.1665	0.81		439242
RESORCINOL MONOACETATE (CAS# 102-29-4); (M-H)-	152.0468	7.504		5055
RETINOATE (CAS# 302-79-4); (M-H)-	300.2109	22.286		444795
RIBITOL (CAS# 488-81-3); (M+CL)-	152.0676	0.671		94154
RIBOFLAVIN (CAS# 83-88-5); (M+CL)-	376.14	7.616		493570
RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)-	376.1388	7.607		493570
RIBOFLAVIN (CAS# 83-88-5); (M-H)-	376.1391	7.606		493570
RIBOSE (CAS# 50-69-1); (M+CL)-	150.052	0.728		5779
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)-	384.1193	1.534		439155
SALICYLATE (CAS# 69-72-7); (M-H)-	138.0318	8.281		338
SEBACIC ACID (CAS# 111-20-6); (M-H)-	202.1203	12.944		5192
SERINE (CAS# 56-45-1); (M-H)-	105.0424	0.627		617
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+CL)-	257.1004	0.724		439285
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+HCOO)-	257.1005	0.642		439285
STACHYOSE (CAS# 54261-98-2); (M+CL)-	666.2209	0.719		439531
STACHYOSE (CAS# 54261-98-2); (M+HCOO)-	666.2171	0.839		439531
STACHYOSE (CAS# 54261-98-2); (M-H)-	666.2194	0.821		439531
STEARATE (CAS# 57-11-4); (M-H)-	284.2717	23.187		5281
SUBERIC ACID (CAS# 505-48-6); (M-H)-	174.089	8.249		10457
SUCCINATE (CAS# 110-15-6); (M-H)-	118.0271	1.328		1110
SUCROSE (CAS# 57-50-1); (M+CL)-	342.1133	0.686		5988
SUCROSE (CAS# 57-50-1); (M+HCOO)-	342.1135	0.777		5988
TAURINE (CAS# 107-35-7); (M-H)-	125.0143	0.646		1123
TAUROLITHOCHOLATE (CAS# 516-90-5); (M-H)-	483.3013	21.68		439763
THEOPHYLLINE (CAS# 58-55-9); (M-H)-	180.0647	4.366		2153
THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-	370.2325	16.519		5283137
THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O]	370.2338	16.88		5283137
THYMIDINE (CAS# 50-89-5); (M+CL)-	242.0905	2.687		5789
THYMIDINE (CAS# 50-89-5); (M+HCOO)-	242.0887	2.761		5789
THYMIDINE (CAS# 50-89-5); (M-H)-	242.0892	2.757		5789
TRANS-ACONITATE (CAS# 4023-65-8); (M-H)-	174.0165	1.198		444212
TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)-	282.2562	22.929		5281127
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-	176.032	1.304		14925
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O]	176.0311	1.087		14925
TRYPTOPHAN (CAS# 73-22-3); (M-H)-	204.0892	3.624		6305
TYROSINE (CAS# 60-18-4); (M-H)-	181.0735	1.35		6057
UDP-GALACTOSE (CAS# 2956-16-3); (M-H)-	566.0586	1.661		44134987
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M-H)-	607.0814	1.67		445675
URACIL (CAS# 66-22-8); (M-H)-	112.0263	0.891		1174
URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M-H)-	156.0157	0.875		6971263
URATE (CAS# 69-93-2); (M-H)-	168.0277	1.034		1175
URIDINE (CAS# 58-96-8); (M+CL)-	244.07	1.367		6029
URIDINE (CAS# 58-96-8); (M+HCOO)-	244.0711	1.376		6029
URIDINE (CAS# 58-96-8); (M-H)-	244.0696	1.377		6029
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)-	324.0332	0.882		6030
UROCANATE (CAS# 104-98-3); (M-H)-	138.0421	1.077		736715
URSODIOL (CAS# 128-13-2); (M+HCOO)-	392.2922	21.596		31401
URSODIOL (CAS# 128-13-2); (M-H)-	392.2908	21.696		31401
VALINE (CAS# 72-18-4); (M-H)-	117.0781	0.99		6287
XANTHINE (CAS# 69-89-6); (M-H)-	152.0336	1.29		1188
XANTHOSINE (CAS# 146-80-5); (M-H)-	284.0762	2.295		64959
XANTHURENIC ACID (CAS# 59-00-7); (M-H)-	205.0366	4.61		5699
XYLOSE (CAS# 58-86-6); (M+HCOO)-	150.0517	0.783		135191
ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)-	219.112	3.896		449093
ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)-	219.1124	3.892		449093
METABOLITES_END
#END