#METABOLOMICS WORKBENCH araskind_20170619_111852 DATATRACK_ID:995 STUDY_ID:ST000698 ANALYSIS_ID:AN001084 PROJECT_ID:PR000495
VERSION             	1
CREATED_ON             	July 1, 2017, 4:46 pm
#PROJECT
PR:PROJECT_TITLE                 	Analysis of Sirt5 knockdown (KD) melanoma
PR:PROJECT_TYPE                  	MS analysis
PR:PROJECT_SUMMARY               	Sirt5 nontageted metabolites analysis
PR:INSTITUTE                     	University of Michigan
PR:DEPARTMENT                    	UMich Pathology
PR:LABORATORY                    	Lombard Lab
PR:LAST_NAME                     	Beecher
PR:FIRST_NAME                    	Chris
PR:ADDRESS                       	University Michigan, 2900 Huron Parkway, Ann Arbor, MI 48105
PR:EMAIL                         	chrisbee@med.umich.edu
PR:PHONE                         	734-232-0815
#STUDY
ST:STUDY_TITLE                   	Metabolomics analysis of Sirt5 knockdown (KD) melanoma
ST:STUDY_TYPE                    	MS analysis
ST:STUDY_SUMMARY                 	Determine what kind of metabolites changing with Sirt5 KD. Con stands for the
ST:STUDY_SUMMARY                 	different condition of media
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                    	3
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           	SU0012208	S00018244	Condition:yes | KD#1:no | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012208	S00018245	Condition:yes | KD#1:no | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012208	S00018246	Condition:yes | KD#1:no | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012208	S00018247	Condition:yes | KD#1:no | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012208	S00018248	Condition:yes | KD#1:no | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012209	S00018249	Condition:no | KD#1:yes | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012209	S00018250	Condition:no | KD#1:yes | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012209	S00018251	Condition:no | KD#1:yes | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012209	S00018252	Condition:no | KD#1:yes | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012209	S00018253	Condition:no | KD#1:yes | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012210	S00018254	Condition:no | KD#1:no | KD#2:yes	
SUBJECT_SAMPLE_FACTORS           	SU0012210	S00018255	Condition:no | KD#1:no | KD#2:yes	
SUBJECT_SAMPLE_FACTORS           	SU0012210	S00018256	Condition:no | KD#1:no | KD#2:yes	
SUBJECT_SAMPLE_FACTORS           	SU0012210	S00018257	Condition:no | KD#1:no | KD#2:yes	
SUBJECT_SAMPLE_FACTORS           	SU0012210	S00018258	Condition:no | KD#1:no | KD#2:yes	
SUBJECT_SAMPLE_FACTORS           	SU0012211	S00018259	Condition:yes | KD#1:no | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012211	S00018260	Condition:yes | KD#1:no | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012211	S00018261	Condition:yes | KD#1:no | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012211	S00018262	Condition:yes | KD#1:no | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012211	S00018263	Condition:yes | KD#1:no | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012212	S00018264	Condition:no | KD#1:yes | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012212	S00018265	Condition:no | KD#1:yes | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012212	S00018266	Condition:no | KD#1:yes | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012212	S00018267	Condition:no | KD#1:yes | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012212	S00018268	Condition:no | KD#1:yes | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012213	S00018269	Condition:no | KD#1:no | KD#2:yes	
SUBJECT_SAMPLE_FACTORS           	SU0012213	S00018270	Condition:no | KD#1:no | KD#2:yes	
SUBJECT_SAMPLE_FACTORS           	SU0012213	S00018271	Condition:no | KD#1:no | KD#2:yes	
SUBJECT_SAMPLE_FACTORS           	SU0012213	S00018272	Condition:no | KD#1:no | KD#2:yes	
SUBJECT_SAMPLE_FACTORS           	SU0012213	S00018273	Condition:no | KD#1:no | KD#2:yes	
SUBJECT_SAMPLE_FACTORS           	SU9999996	S00020150	Condition:Pooled melanoma | KD#1:Pooled melanoma | KD#2:Pooled melanoma	
#COLLECTION
CO:COLLECTION_SUMMARY            	-
#TREATMENT
TR:TREATMENT_SUMMARY             	-
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	-
SP:SAMPLEPREP_PROTOCOL_FILENAME  	A003 - Untargeted Metabolomics.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Agilent
CH:COLUMN_NAME                   	Waters Acquity HSS T3 (50 x 2.1mm, 1.8um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:ANALYSIS_PROTOCOL_FILE        	A003 - Untargeted Metabolomics.pdf
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Agilent 6530 QTOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	peak area normalized
MS_METABOLITE_DATA_START
Samples	S00018244	S00018245	S00018246	S00018247	S00018248	S00018249	S00018250	S00018251	S00018252	S00018253	S00018254	S00018255	S00018256	S00018257	S00018258	S00018259	S00018260	S00018261	S00018262	S00018263	S00018264	S00018265	S00018266	S00018267	S00018268	S00018269	S00018270	S00018271	S00018272	S00018273
Factors	Condition:yes | KD#1:no | KD#2:no	Condition:yes | KD#1:no | KD#2:no	Condition:yes | KD#1:no | KD#2:no	Condition:yes | KD#1:no | KD#2:no	Condition:yes | KD#1:no | KD#2:no	Condition:no | KD#1:yes | KD#2:no	Condition:no | KD#1:yes | KD#2:no	Condition:no | KD#1:yes | KD#2:no	Condition:no | KD#1:yes | KD#2:no	Condition:no | KD#1:yes | KD#2:no	Condition:no | KD#1:no | KD#2:yes	Condition:no | KD#1:no | KD#2:yes	Condition:no | KD#1:no | KD#2:yes	Condition:no | KD#1:no | KD#2:yes	Condition:no | KD#1:no | KD#2:yes	Condition:yes | KD#1:no | KD#2:no	Condition:yes | KD#1:no | KD#2:no	Condition:yes | KD#1:no | KD#2:no	Condition:yes | KD#1:no | KD#2:no	Condition:yes | KD#1:no | KD#2:no	Condition:no | KD#1:yes | KD#2:no	Condition:no | KD#1:yes | KD#2:no	Condition:no | KD#1:yes | KD#2:no	Condition:no | KD#1:yes | KD#2:no	Condition:no | KD#1:yes | KD#2:no	Condition:no | KD#1:no | KD#2:yes	Condition:no | KD#1:no | KD#2:yes	Condition:no | KD#1:no | KD#2:yes	Condition:no | KD#1:no | KD#2:yes	Condition:no | KD#1:no | KD#2:yes
(-)-COTININE (CAS# 486-56-6); (M+H)+		13551	16094	16374	14434	16161	25822	26977	35524	27836	12219	20230	16328	22149	28655	15547	19382	16987	22131	27725	19850	25979	25996	18259	20124	23540	24924	19808	28952	20439
1-(5'-PHOSPHORIBOSYL)-5-AMINO-4-IMIDAZOLECARBOXAMIDE (CAS# 3031-94-5); (M+H)+		4365				2374							1150									5520						2489		
1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+	111135	92881	138517	135679	117395	156173	35460	125655	45073	30749		31297	148297	134913		161794				154069	232008	35369		6395	38083	49232		110110	135638	154307
1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+	1619		8142	2666	1728	2410	2197		3254	1951	2735	4148	1955	3535		3459	6117	4867	4367	6801	5831	7673	3956	2471	7057	3827		3861	2471	2199
1-METHYLNICOTINAMIDE (CAS# ); M+		164770	135108		232953	166319	115330			112357			153841	188025	291092	216729	43227	133468	161682	182246	154542	180948	142827				346502		313397	111133
1-METHYLXANTHINE (CAS# 6136-37-4); (M+H)+	651525	419982	446299	559107	313594	529888	975344	824452	1723781	1153083	648140	1060481	713420	979065	821022	600103	1019147	588791	658275	1042727	756264	1211491	868915	1012639	1412916	1930973	1082762	1400546	1592829	1537028
1-METHYLXANTHINE (CAS# 6136-37-4); (M+NA)+	5672	3011	2997	4857		4523	9069	5973		9538	4749	8865	5340	8025	6567	3515	7865		3853		4616		6237	7280	9287	15535	9080	12275	9704	11321
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+	30761	21285	22849	22115	23219	22896	17385	8851	16510	10444	32515	25463	22658	21698	21703	39420	14077			9981		9641		64991		47738		12315		118337
16:0 LYSO PC (CAS# 17364-16-8); (M+H)+	49065	34258	83655	66327	43302	83587	68412	71116	64432	56914	61499	72853	60811	78652	53258	73003	143403	68284	110914	82692	78886	75190	76382	118825	80088	69320	52567	46435	63289	110501
16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+	251940	170360	408914	317082	211503	487972	400734	389761	416738	334628	348932	484737	442179	512141	296959	398547	806511	359003	605911	463589	436076	436519	390031	619519	444826	416869	289971	288825	338970	620981
16:0-18:0 PC (CAS# 59403-51-9); (M+H)+	21290	18120	52442	37317	25734	56866	30034	50549	19821	20116	44859	40939	50224	68953	36460	37713	43058	83994	103513	59956	48313	95843	40653	46380	52357	60916	72757	41383	65210	43886
16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+	226687	198428	475075	339119	263610	554028	326621	485917	215348	213595	445621	417180	530280	720918	383074	393904	418466	833504	1026760	640652	470711	926197	378231	449485	492032	601050	653563	388191	594391	407835
18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+																6681														
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+	912633	250979	722179	594059	142440	1012469	1657422	644687	1407962	760644	2741403	3197011	1572135	1894002	232192	2731025	3759972	2119079	1279130	1304515	1459101	2309070	1292630	3347699	6093995	7948545	1228998	4515578	1764737	4955855
2-METHYLMALEATE (CAS# 498-23-7); (M+H)+		4831	1951	8131		8357	8083			5238									7507	5082				6541						
20:0 LYSO PC (CAS# 108341-80-6); (M+H)+				4153			2696									2629			3894			5592								
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+	29911	18260	39629	42571	43442	93631		74817	48429	27908																				
3'-CMP (CAS# 63-37-6); (M+H)+	48961	45017	95121	61409	54180	63840	59280	62462	26094	39452	70544	49723	58470	73302	84089	104714	25514	93629	97375	67773	92618	63381	92214	100557	72528	1795	98341	76137	76908	
3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O]								8563	23528	15021	4454	11670	5995	8555	6023	1841	6582			8471		10101			10365	11313	1664	6610		
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+NA)+				6020						4668																				
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+	3390	5522	6683	20484	12600		1913	1604	4770		1475	2088		1964		1190													2272	
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+	53986	41390	20178	43578	6100	31667	16721	13993	43700	25913	43146	16657	10001	40790	11868	29133	38800	14201	20121	29313	27185	32206	28471	31137	35476	32614	7323	28862	26965	24834
4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4); (M+H)+[-H2O]	42345		32146		48711	41469	37531	33785	38158		52979	64279			18780		51201		37488	36565	71872	35232		31164	35101	29773		26441	45141	29358
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+	47610	37382	58521	52851	40527	51553	75936	74591	56481	61120	103684	86900	81811	101758	115397	73804	112766	80587	92591	92614	102990	114439	116100	105330	136217	173240	162440	110834	201250	204237
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+	1123	1212	1858	1748		2163	1597	2270		1337	3503	2345	1270	2115		1534	2714			1911		1469		2463	1904	4148	3483	3779	2745	2782
5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+	975231	885868	962517	970548	958458	1262905	1366757	1366471	1381637	1168833	1313327	1403276	1265230	1266578	1444494	1474847	1463258	1453472	1386706	1390638	2663659	1443655	1619756	1782651	5247168	4381264	5120492	5943447	5765979	5755476
5-OXOPROLINE (CAS# 4042-36-8); (M+H)+		947082	756407	905470		837959	1036299	1010539	2389770	1534397	700576	1283075	790023	1093598	837582	535871	821782		478824	1012780	575459	1140133		843483		2679688		881241		
5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O]	26362	25847	61074	42900	37105	62053	36813	54880	26233	28107	49115	47096	60138	69724	76461	38570	44436	63273	81742	64667	42856	90325	49611	49088	44299	64557	83151	42218	76583	60742
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+	3390	5522	6683	22672	12600		1913	1604	3597		1475	2088		1964		1190													2272	
ACETOACETATE (CAS# 541-50-4); (M+H)+			2080	2494	2684	3148	2598	3945			3471				2389		1904	3227		2146		2531					3148		2757	
ACETYLCARNITINE (CAS# 461-77-8); (M+H)+	84563	59002	364392	76810	71656	248839	307886	315216	274067	257771	527231	576419	528968	639918	687457	264841	617228	330211	307442	255850	1619654	1404171	1302779	1570429	1371063	2410881		2289932	2123626	2324648
ACETYLCHOLINE (CAS# 51-84-3); M+			1194	4412		21264	21835	4049	4219	4336	18511	28125	30579	23163		9761	20820	15032	17840	12815	31826	22895			18854			27077		
ADENINE (CAS# 73-24-5); (M+H)+			44581		30317	43495	33058	39116		28922	64065	12803		42008		102143	110596			44322		58022	72231	136492	73525	80305	76929		70566	171834
ADENOSINE (CAS# 58-61-7); (M+H)+	912633	250979	722179	594059	142440	1012469	1652841	644687	1407962	760644	2741403	3197011	1572054	1894002	232192	2731025	3759972	2119079	1279130	1304515	1459101	2309070	1292630	3347699	6089845	7948545	1225277	4515578	1759669	4948408
ADENOSINE 5'-DIPHOSPHATE (CAS# 58-64-0); (M+H)+	131473	72767	201970	37955	47421	82280	96532	113258	122317	78579	248026	150741	30456	129496	184924	331040	300490	133768	87512	92020	122379	128566	245354	410540	200321	377825	209180	158730	225380	359673
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+	202908	67611	121713	51816	39408	53441	34420		25510	38890	146735	38591	62019	86287	78955	276716	276741	91228	53213	37614	56795	43908	119861	301640	145073	236694	98815	56267	69419	635183
ADP-RIBOSE (CAS# ); (M+H)+[-H2O]	21003	33426	35448	34472	32440	34919	28654	31059	15187	24893	35508	55007	33228	39909	35465	40555	51380	28641	40947	35073	43637	34616	42596	40213	35394	41495	40413	38053	42076	43993
ADP-RIBOSE (CAS# ); (M+NA)+	1716			1254		1457		2340										1634				2815		1606						
ALLOSE (CAS# 2595-97-3); (M+NA)+[-H2O]			8251	6020		4806		7131		4668						3623														
ASPARTATE (CAS# 56-84-8); (M+H)+	12316	22513	36083	36727	29914	54462	11724	22776		9883	16392	3503	10562	11922	23433	38677	14319	36230	26054	91446	31140	21201	21658	79554			99339	46986	13133	7532
AZELAIC ACID (CAS# 123-99-9); (M+NA)+	35467	27574	43586	124161	61537	38151	18586	16632	25465	18353		22828	18720	13803	14719	19819	22853			15604	21334	16638			16027	6007	13297	3471	10183	16708
BETA-ALANINE (CAS# 107-95-9); (M+H)+		130253	196321	151859	147361	169722	163419	180676	118215	151336	219412	185674	193118	201030	225969	174430	169415			167339		164132			172589		92854			122406
BETA-MALTOSE (CAS# 69-79-4); (M+NA)+	15808	10205		12165	8218	11740	16479	1124	20845	14286	8648	12981	11316	12955	7829			6836		9212	7385	9243	9306		9358	7920	10879	11409	9670	
BETAINE (CAS# 107-43-7); (M+H)+	960960	887215	938646	971341	958458	1248233	1366757	1351756	1381072	1168833	1283937	1389392	1252349	1253055	1458767	1474847	1462571	1439192	1386706	1391497	2663659	1443650	2854919	1798855	5242794	4378652	4689733	5856411	5869028	5683068
BETAINE (CAS# 107-43-7); (M+NA)+	14449	18086	8577	13316		12917	9301	9814	19733	13403	3941	7587	10855	7307	6659		5141	10889	5550	9459	5894	12613	5067	5365	8855	4784	2026	5329	2927	2243
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+H)+	89981	78493	105159	150312	114238	222326	99943	142503	49974	66841	148779	97712	139704	181612	144169	121618	189823	181070	211473	107826	126823	141297	89949	163340	99681	66794	114313		78069	80988
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+	4449031	4232993	4965629	6963970	5423143	7723924	5233958	6655254	2983614	3769888	5978396	5139544	6409822	8046629	6883623	6126829	9223442	9395337	9181582	6900123	7842812	8621612	6981321	10000000	7650268	5764652	8550653	2943744	6759649	5996006
BUTYRYLCARNITINE (*) (CAS# 25576-40-3); (M+H)+	31883	27818	48964	36780	32301	41639	49606	52274	54063	44441	68446	77383	68421	88007	86713	54152	72517	53009	59478	63418	72617	65871	110092	80679	123638	219892	140566	124162	163622	217092
CARNITINE (CAS# 541-15-1); (M+H)+		67346					18291		184412	22226				50336	78714		13695	24541	37025			35271	33396						67661	21570
CARNOSINE (CAS# 305-84-0); (M+H)+		1844		2981	3553		1690	1753		2445					3157	3546	3514					1286					3288	3371	3536	4166
CARNOSINE (CAS# 305-84-0); (M+NA)+						6535	1140					3861	10484										1297							
CELLOBIOSE (CAS# 528-50-7); (M+NA)+	15808	10205		12165	8200	11740	16479	1124	20845	14286	8552	12981	11316	12955	7829	1472		8101		9212	7385	9243	9306		9358	7920	10879	11409	9670	
CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O]	26362	25847	61074	42900	37105	62053	36813	54880	26233	27993	49115	47125	60288	69715	76644	38570	44317	63253	81742	64667	41576	96013	49651	49088	44299	64557	83151	42246	76583	58074
CHOLESTEROL HYDROGEN SULFATE (CAS# 1256-86-6); M+[-HSO4]																		1556	3345	2250										
CHOLINE (CAS# 62-49-7); M+	23275	46567	18722	67551	15635	14846	45889	53798		6198	18833	11253	16174	17515	13838	14953	38576	19738	9475	4122	16883	11151	20788	17046		33144	13258	15371	10812	22448
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+	781978		590702	825445	799813	693976	703311	867355	422506	517715	1215692	1124107	1074944	1234679	1258172	1194150	1460043	1647901	1679876	1407693	1637609	1258013	1428983	1224674	1295945					
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+NA)+			8316	23458	25455	21868	22444	30871					29321	128149	113114	23134					75076	126397	83384						1187	
CIS-VACCENIC ACID (CAS# 506-17-2); (M+K)+				3005	3289	4539			5079	2371	3873		2325	3094	2756		4411	4212		3516	3207	3140			5886		1269	3531	2916	
CIS-ZEATIN (CAS# 1637-39-4); (M+H)+	1740517	1707403	1724180	1653816	1773376	1716061	1777685	1729742	1757647	1762498	1770838	1750735	1785069	1787431	1767255	1721694	1792898	1728899	1761643	1856062	1876054	1863674	1904708	1884808	1843046	1812223	1680518	1361787	1887504	1852660
CITRATE (CAS# 77-92-9); (M+NA)+	199920	135141	131825	163293	152222	164516	180587	192589		152505	163207	149435	139793	150003	144012	68370	80723	70751	78993	75526	82096	86662	68086	79552	102987	120696	81521	85477	80692	71984
CITRULLINE (CAS# 372-75-8); (M+H)+	4037			2157		1765			1221						2745			2585	1148		2530						5077			
CITRULLINE (CAS# 372-75-8); (M+NA)+				1781	1228		93524		6201		46545	122810	58941												4151					
CMP (CAS# 63-37-6); (M+H)+	50262	45017	95121	61409	54180	63840	59280	62462	26094	39452	70544	49723	58470	73302	84089	107411	25514	93629	97375	67773	92618	63204	92214	100557	72528	83074	98341	76137	76908	
CREATINE (CAS# 57-00-1); (M+H)+	4079219	3757914	5774715	4415719	4294588	5040345	5168180	5273495	1434907	4444392	6369327	5553366	6032320	6047639	6573577	5125298	31660	5591022	12723	4908373	13166	4872700	6021	15520	4917749	2732720		6572	4426	9575
CREATININE (CAS# 60-27-5); (M+H)+	39506	44098	38355	45064	38053			49496	67499		62726	74452	70882	68551	62574	29703	44604					39065	27472		52347					31785
CYSTATHIONINE (CAS# 56-88-2); (M+NA)+																								1158						
CYTIDINE 5'-DIPHOSPHATE (CAS# 63-38-7); (M+H)+																			17914											
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+H)+	2148	1810		3698	3282		1139					2713	2288		4291	5198	4686	5894			7353	1648	6044	4984			7470			
CYTOSINE (CAS# 71-30-7); (M+H)+		8083	25967	9136	14377	21991	19273	12965	2388	2818	23377	14705	19175	26180	26332	35608	56782	31503	27298	15118	23930	9887	28050	43059	29831	31647	20529	26983		
D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+[-H2O]	3023	29864		32925		5340	4390	23800	8474	4200	2731	4422	4027	4115	66787		3361	1493	2488		2712	3690		1518	2705	2307				
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+K)+			16244	7669	9210	12716	6410			1297	22374		14991	10889	14135	29713	20514	13708	14410	3944			21282	38371			23043	14145		90994
D-MANNOSAMINE (CAS# 14307-02-9); (M+H)+[-H2O]	3023	29864		32925		5340	4390	23800	8474	4200	2731	4422	4027	4115	66787		3361	1493	2488		2712	3690		1518	2705	2307				
D-ORNITHINE (CAS# 348-66-3); (M+H)+	2944	3617	4686	2251		2812	3234	2935	3935	3333	1605	2910	2619		2661	2542	2638	2128	2226	2435	2412	2638	2054	1871	2438	2782	1839	2112	2551	1953
D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O]	15808				8200				20845	14286		14812		12955	8968			8101				9243	9306		9358					
DECANOATE (CAS# 334-48-5); (2M+NA)+	15410	6660		17049	6154	19082		17156	5999	5849	39274	23444		6978	5669		10780	21876	8565	6752	16615	10806	10959			12596	13011	5964	12772	13053
DEOXYCYTIDINE (CAS# 951-77-9); (M+NA)+		1872															1386	1244	3836		4779		2010			1944		1907		
DETHIOBIOTIN (CAS# 533-48-2); (M+NA)+			3107													2331			1075	1495	2572					1530				
DGMP (CAS# 902-04-5); (M+H)+	25717	27586	50523	33756	31740	29414	34325		24579		22128	38280	21922	40117	47507	45339	51377	31348	42095	37368		37990	60458	62905	59442	67825	60575	50232	50577	71820
EDTA (CAS# 60-00-4); (M+H)+	44630	26307	27518	16473	15094	16051	14461	12110	9969	4711																				
EICOSATRIENOYLCARNITINE (*) (CAS# 000-00-0); M+						3120			2607		5020	3628		3476		3501		5580									2296			
ELAIDIC ACID (CAS# 112-79-8); (M+NA)+	1871				15687	17699					16683			13978	13075	15926	17761		13297		15461			24462		15700				25835
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+H)+	520139	481951	517039	673464	572906	517533	621441	707527	426552	459439	454145	417260	416020	499708	593723	493005	612567	495527	522772	470641	474520	440810	473077	456768	424829	386606	428047	292705	442576	409514
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+NA)+	4847987	4607843	4812497	5728287	5168044	5245777	5476506	5677699	4592421	4545852	4690103	4784756	5070444	5434056	5534032	5152491	6921190	6424030	6999130	6562343	6062753	6380786	6456839	6560567	6557289	6563704	6475423	5638652	6593094	5864625
ERYTHRITOL (CAS# 149-32-6); (M+NA)+		14375	13759		12774			18278	22566	16999		17810		16867		16331			19691	30318			16268	18510	24572		24005	24963	25323	
ETHYLMALONIC ACID (CAS# 601-75-2); (M+NA)+	76086	71634	5302	58661	52699	35468	83134	78592	194387	119440	26842	60923	25414	53360	58357			2071	2571	2157			2026	1399		5466		1754		
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M+H)+			8139	1003		2074	3284	3114			3805		1234				1750		2004	1445	4815				2474		5351	2395	5073	5529
FLUCYTOSINE (CAS# 2022-85-7); (M+H)+				285283							901117		1080936		1102974	1140424	952509			466950	1299407	665919	1276119		475346		1701882	906061		1439491
FOLIC ACID (CAS# 59-30-3); (M+H)+	22689	13896	26994	14137	11622	15909	33711	27595	67723	39607	10607	33418	17651	24850	17059	17151	36101	16815	18536	38726	22286	43318	26880	28822	52814	53599	15420	36914	37272	27965
FOLIC ACID (CAS# 59-30-3); (M+NA)+	5832	3444	7371	3339	2373	4272	8898	8210	18881	11671	2161	8875	5266	6779	4973	4833	10976	4296	4393	9823	6447	12570	7877	7136	14552	16396	3313	10061	10125	6784
FRUCTOSE (CAS# 57-48-7); (M+NA)+	907285	592266	327148	529327	496852	466136	870265	783840	2158038	1454711		123456	350474	740614						1035021		925046			933346					
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+	16707	14476	17263	14269	14155	13961	12698	15739		8907	26908	17492	20387	17461	29223	12371	13708	13519	10903	10126	10717	6991	23163		8821	8894	31595		25575	11663
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+[-H2O]	47286	48822	124832	71459	74401	88808	78984	105899	10479	46601	160128	137232	146925	162055	191750	144119	196530	192394	208805	157593	254938	200896	257427	235565	208359	329597	330062	286603	353067	375357
GDPMANNOSE (CAS# ); (M+H)+	1977			3424	2957	3058	3992	3704	2778	2643	2926	2704	1440	3018	1729						2397									
GDPMANNOSE (CAS# ); (M+NA)+						1434											1318		1646								1320			
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+	42297	39551	43007	55111	50070	47291	49700	55668	30745	36391	40986	33832	39612	44190	52787	45913	57211	44887	46178	43029	43176	42633	43967	43200	42246	39193	40205	33418	46375	42648
GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O]	15808				8218				20845	14286		12981		12955	7829			6836	3118		5841	9243	9306		9358	8207				
GLUCOSE (CAS# 50-99-7); (M+NA)+	907285	592266	192314	529327	134128	427774	870265	125185	2158038	1454711		123456	350474	119005	94423	113088	105448			1035021	77053	157893	111368	155270	192825					52743
GLUTAMATE (CAS# 56-86-0); (M+H)+	1783161		2443119	2195964	2229109	2357728	1834029	1569241	751700	1228803	2783430	1735774	2228062	2025718	3121155	2591744	2577985	3147188	3302856	2211343	3320965	2086350	3182533	2262924	2101183	2147093	78991	1990931	2628356	
GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O]	913253	458893	340306	1083249	441417	303779	141942	311362	299756	154815	1333596	93210	190232	219764	314836	1222153	95441	134521	152239	278927	204175	133758	233330	1379914	1209775		203535		1518891	117983
GLUTAMINE (CAS# 56-85-9); (M+NA)+		146431					80051			127935						15732	63900		52734		21814									37614
GLUTARYLCARNITINE (*) (CAS# 102636-82-8); (M+H)+	10104	5728	5814	6391		5427	11832	8563	29328	12220	4710	8907	6541	13175	6832	4468	10213	5666	5276	11759	4848	10621	8909	9560	13055	16024	9167	10617	16590	10206
GLUTATHIONE (CAS# 27025-41-8); (M+H)+	267777	199777	458335	285266	175290	344001	552269	459856	440163	384193	623017	758323	553303	782516	510370	624099	1286444	547158	630723	672450	967428	986269	763887	967248	1347956	1305177	877575	1536986	1214741	1158262
GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2	1804487	1531897	2093456	1845067	1349956	2026500	2733012	2370326	2413074	2259793	2921114	3420897	2707662	3472902	2636537	3096092	5057216	3125989	3575857	3865684	4830198	4974619	4005462	4678239	7516145	5097921	4660555	7214990	6094739	5867277
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+	1790	1561		2519	1025	1459	4264	3279		3819				1248	1137													2207		
GUANINE (CAS# 73-40-5); (M+H)+		81181	75941	89030	67760	88555	132282	116847	181045	143325	96767	138084	93027	119152	105211	83623	123892	78450	88807		89985						1908			
GUANOSINE (CAS# 118-00-3); (M+H)+	43105	16957	29287	39026	9320	80539	61810	50435	102852	50570	84842	125688	60060	69828	30615	141975	244059	65583	49534	56281	126138	77927	48529	234926	197165	214248	44330	103725	60645	258877
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M+H)+	38107	19041	26360	20480	16821		9470		9945	9007	27513	14573	10089	8746	17764	66171	52354			6839	15012		20098	86417		17047	16074			100037
HIPPURATE (CAS# 495-69-2); (M+NA)+	11385	7477		7388	6048		18799	15221	49125	26207	6628	18712		14213	9578	4667	12350	4093	4266	17671		19345	8452		23753	27752		18373	13845	10012
INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+	40473	46004	49058	50303	39462	46728	71440	74389	108222	75646	44648	56732	49122	65318	78771	46596	57277	51173	65679	79854	68432	81082	81694	53557	54334	67941	85172	65398	91754	63223
INOSINE (CAS# 58-63-9); (M+NA)+	27607	20094	12533			27608	19184	11474	21177	16312	22885	23632	19451	31742	10088	34727	54537			18617	50694	28239	18067	96683	43391	33994		28477	36369	70228
INOSINE 5'-PHOSPHATE (CAS# 131-99-7); (M+H)+							8314			14059								5278												
ISO-BUTYRYLCARNITINE (*) (CAS# 25576-40-3); (M+H)+	31883	17733	48964	36780	32301	18581	49606	52274	54063	44441	68446	77383	68421	88007	86713	54152	72517	53009	59478	63418	72617	65871	110092	80679	123638	219892	140566	124162	163622	217092
ISOLEUCINE (CAS# 73-32-5); (M+H)+	7584692	6418259	6338046	6863984	5449173	6421071	10000000	9466892	14200000	10900000	7472040	10700000	7550711	10000000	8659948	6977354	10100000	6577938	7050690	25800000	21000000	27400000	22700000	23800000	30200000	36500000	26100000	29700000	31500000	30400000
ISOLEUCINE (CAS# 73-32-5); (M+NA)+	30049	13908		28836	23004	26382	15456	39130		49991		39253	24573	33321	30718		29984			36658		35965		27028	37917	44235	21849	42694	41426	30752
ISOVALERYLCARNITINE (*) (CAS# 31023-24-2); (M+H)+	10597	25277	1589	12789	10195	13708	2180	2597	57437	3697	24188	20197	2646	29176	4072	17720	21250	75015	83127	74517	105615	5680	102240	110922	124911	222613	208048	147433	178619	242171
KYNURENINE (CAS# 343-65-7); (M+H)+		10743	9034	11959	7445	12896			30280		11099		12116	15993	14009	9829		9405	12216		11050		14388	15892		35693	14133			
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O]	111135	92881	138517	135679	117395	156173	114421	125655	54996	85084	177881	113338	148297	134913	10372	161794	3852	215655	6846	154069	232008	121146	203645	5015	143205	49232	2800	97485		154307
L-ARGININE (CAS# 74-79-3); (M+H)+	136880	132350	91861	118338	109889	113306	102256	109491	222764	131845	70051	106877	85303	85671	82273	91709	87677	74392	79215	132334	75836	109902	89089	105339	126794		68543	107115	93278	69068
L-ARGININE (CAS# 74-79-3); (M+NA)+	20027	17593	7251	12862	11589	9307	15736	13425	34160		5349	13795	8745		7380	7198	9989	7166	7228	19706	5633	16468	9005	9720	18237			11723	10613	6281
L-HISTIDINE (CAS# 71-00-1); (M+H)+	30658	22465	27872	28424	23670	31445	37506	33767	40092	41733	34785	43276	42683	41955	41952	35704	52177	35896	35999	38026	44425	42425	39683	41426	45618	50926			43280	43876
L-HISTIDINE (CAS# 71-00-1); (M+NA)+			5395		7252	5256		9521	16123			8698	6049	8010		5804						11816			9421			10392	8094	5870
L-ORNITHINE (CAS# 70-26-8); (M+H)+	2944	2611	4686	1823		1932	3234	2123	3935	3333	1971	2910	2619		2661	2542	2638	2128	1336	2435	1686	2638	2054	2198	2438	2782	1839	1474	2551	1135
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+	781721	723106	771273	994445	855545	876661	1025109	1096501	671631	718997	782524	733022	758385	855718	949312	776070	1017340	801277	836962	762226	790861	726393	738630	728082	703483	626869	656958	466103	671931	631399
LACTOSE (CAS# 63-42-3); (M+K)+	13504	9075	12980	13187	8495	15684	14412	14391	9608	10129	15935	12935	14612	10918											9413					
LACTOSE (CAS# 63-42-3); (M+NA)+	15808	10167		12419	8200	13039	16479		21925	14286	8552	14812	11316	12955	8968			8101		9136	7385	9243	9306		9358	9566		11409	9670	
LANOSTEROL (CAS# 79-63-0); (M+NA)+							1908							7368													4834			
LEUCINE (CAS# 328-39-2); (M+H)+	11500000	9519093	9055015	10500000	8382907	10200000	14500000	13700000	21500000	16300000	10700000	15300000	11600000	14400000	13200000	10900000	14700000	11100000	12400000	25800000	21000000	27400000	22700000	23800000	30200000	36400000	26100000	29700000	31500000	30400000
LEUCINE (CAS# 328-39-2); (M+NA)+	30049	13908		28836	23004	26382	24749	39130		29089		37663	24573	33321	30718		29984			36658		35965		27028	37917	44235	21849	42694	41426	27940
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O]			9769						6364	13106					20617		7955						17108	16770				8155		
LINOLEOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+			1296														2751									3578				1130
LUMICHROME (CAS# 1086-80-2); (M+NA)+	2916		21017	3115		2348					5052	5350	4659	5599	5548	4145	7680	5163	6282	4256	6134		6488	4809	1699			1077		7177
LYSINE (CAS# 56-87-1); (M+H)+	192771	170839	140495	160213	142326	139479	203983	194387	241588	248293	125245	204471	144470	162668	146852	142482	167769	127745	125374	190248	116015	156683	139958	131255	176208	154856	101346	152871	134067	114779
MALATE (CAS# 636-61-3); (M+NA)+				26535					18938	18961				22445	19361									5974					6410	
MALTOSE (CAS# 69-79-4); (M+NA)+	15808	10167		12419	8200	13039	16479		20845	14286	8552	12981	11316	12955	8968			8101		9212	7385	9243	9306		9358	9566	10879	11409	9670	
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M+H)+[-H2O]	2882	2991	3820		2420			4025		1752				2882		2691							2693	4137			2904			
MELIBIOSE (CAS# 585-99-9); (M+K)+	12105	9075	12980	13187	8495	15684	14412	14391	9608	10129	15935	12935	14612	10918											9413					
MELIBIOSE (CAS# 585-99-9); (M+NA)+	15808	10205		12165	8200	11740	16479	1124	20845	14286	8552	12981	11316	12955	7829	1472		8101		9212	7385	9243	9306		9358	7920	10879	11409	9670	
METHIONINE (CAS# 63-68-3); (M+H)+	2342901	1794274	1648909	2016616	1551889	1923475	3048867	2849968	4671322	3298999	2117996	3180060	2232235	2771507	2520361	1904519	2785193	1830948	2042492	2890375	2220902	3099314	2444131	2706751	3386424	4274817	2785678	3284515	3431632	3393346
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)+		11860	3953	4993	6653	3833			1296			3068	4323		24317									1728					1210	8940
METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+	26778	30770	28439	25551	30173	28765	34982	29640	24662		24396	29211	25950	28518	28502	23011	34599	34997	39170	34810	34131	28730	33610	33208	35422	38106	34326	30399	33188	31372
MYO-INOSITOL (CAS# 87-89-8); (M+NA)+	907285	592266	192314	529327	134128	466136	870265	159567	2158038	1454711		123456	350634	119005	94423	113088	105448			1035021	98191	157893	111368	155270	192825					52743
MYRISTOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+	2454	1260	2648	1859	1582	2055	1860	2119		1630	3178	2638	2105	2825	2196	2517	4713	2284	1413	2887		2107	3320	1297	2345	3076	1745	1322	1213	3840
N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+	6763	4680	7078	7808	5734	8092	11470	6943	7062	7302	11508	8118	10075	9533	5851	12368	12548	11087	10773	8431	10863	9325	6461	6995	9552	6938	8153	9802	7795	6302
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+[-H2O]	19925	19289		16080	13769	111337	197889	173427	225983	186195	77764	31212																		
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (2M+NA)+			1229										1240		2183												1593			2104
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+			62853	40131	37287	42805					91304	73401	77615	95025	103017	57092		61716	65965	50304		67712	71946	73747						
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+[-H2O]		8813	20030			13245	17093	15636			28915	23782	22747	30473	30281	18216	20928		18980	14901	22559	18787	21492	21570	20856		41959		34820	
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)+		36030	61135	49342	41666	46227	46525	49749	30547							47820	53429	49595	53025	43525	57672	48651	49559	49831	41632		83365	67155		84084
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+	1426			1210		1318	1240	1342		2335				2690	2464	2382					4560					9248	7803	5651	9039	
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+			3950		1996	2524		3063	1940	2580	5357	5583		5943	6885	5970	8698	5782			9826	8460	9598	9107	8886	19336	16073		20037	19493
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+	1783161		201582	2195964	235636	2557949	1837362	1569241	751700	1228803	3015901	1735774	2393458	2025442	3121155	2591744	2718761	3146765	3296710	2211343	3491353	2082975	3391433	2262924	2100287	2145388	157924	127696	2625207	74165
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O]	409202	458893	340306	1170018	441417	303779	141942	311362	299756	154815	1428190	93210	190232	219764	314836	336974	156433	134486	231649	278927	303019	203212	233330	843483	1208905	2679688	295990	881241	1580312	117983
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+	1535		8828		1625							1817	4252	3464		3943	2518	5587			6375		2339	5438			2989		5816	
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+	68073	62437	125023	74909	67393	79540	78857	74768	54841	61572	96259	92111	84174	97945	91909	112875	125777	110547	111353	107315	130831	117074	117600	120878	118785	149864	145980			144137
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+[-H2O]			66769	38194		41016		41193			47058	44723	45898			61856	66975				71291	64341		62156	63748	78192	81291			77936
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+NA)+	26215	21916	42528	27173	26497	24529	24975	22692	17079	19471	27974	24540	22714	24085	25420	29026	31886	30711	32668	37929	37148	35294	36021	31601	41571	42089	41974	37747	39649	34721
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+	5803	3375	2490	4036	1890	2753	7854	4137	6457	4414	7358	6827	4105	3891	1506	4725	7480		1225	1264	5397	1293					1579		2145	
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+	62082	37961	26122	39881	16068	37483	76295	43593	75132	47751	76914	74596	39940	37860	18389	45410	86637	19639	23521	22467	68667	30653	37835	26221	28575	29330	24898	63703	30240	22151
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+[-H2O]	19925	19289		16080	8574	111337	197889	173427	225983	186195	77764	31212																		
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+H)+	19876	2168	46997				30197	28511	15887	18589								3498	31843	26746		31299	45599	39988	36531	35919		61571	42509	
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+NA)+						32685	42649	44475													20624			30377					28696	
N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+			2983								6134		3861			12831					2168	2660		36964			3201			60692
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+	22666	12661	11577	13107	11039	34094	43047	34673	18105	16704	18255	35799	29256	16732	16574	15997	21169	17110		13851	15149	15927	11336	12541	12250	16225	12069	10647	13346	14822
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+	23903		10340	9121		31097	37557	32952	16579		14819	30067	28800	16712	10314	10440	15423	13932	13690		14661	14984	12265	13079				12400		15138
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+	1783161		2370636	2195964	2229109	2357915	1834097	1569241	751700	1228803	2783430	1735774	2228035	2025718	3121155	2591744	2718761	3340260	3297842	2211343	3309960	2080785	3182602	2262924	2235815	2253842	78991	2098672	2624592	
N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+	27515						46174	40515	54003	40870	26760		17578	16708	20688	22502	14934					5327								
N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+H)+												1359		1395	3710		3390									4822		2951		6541
N1-ACETYLSPERMINE (CAS# 77928-70-2); (M+H)+	4240	3617		5852	2502	86725	26820	8844	17626	9687	27317	14780	13277	12566	3724	9747	17752	7336	12652	4092	29227	25892		10800	5538	6716		6245	1661	1668
NAD (CAS# 53-84-9); (M+2H)+2	246735	230100	385195	320372	266334	364217	395062	386599	252976	295636	412786	391149	382750	455907	484541	343822	437462	383674	380684	325774	419376	400876	430730	420369	416727	522860	537619	567053	509412	530841
NAD (CAS# 53-84-9); (M+H)+	127864	120271	267921	181264	140742	208638	247825	260075	145545	174711	322005	288981	289773	369253	396654	249886	378698	310809	292114	247982	390782	344273	424641	398077	393381	664313	713633	730786	654739	677486
NAD (CAS# 53-84-9); (M+NA)+	5418	4236	7521	6769	5264	6416	8504	7887	6664	5885	6047	6109	5804	6960	7043	4069	21472	16534	19360	5995	23352	6536	26424	5332	7088	8838	25190	9747	9263	30467
NICOTINAMIDE (CAS# 98-92-0); (M+H)+	642855		424618	491994	409311	461908	697184	631723	1107784	834229	510405	754091		704864	624762	434469	745729	581945	491978	719262		757175	532368	659195	922193	1061008	509627	819483	765691	816108
NORADRENALINE (CAS# 51-41-2); (M+H)+	411018	314898	183469	287991	245292	283962	520120	434212	1027361	707529	245796	470166	315875	465517		254424	453500	243630	255685	476876	216572	407877	266404	328658	351208	447731	602410	220802	208365	232430
NORLEUCINE (CAS# 327-57-1); (M+H)+	11500000	9519093	9055015	10500000	8382907	10200000	14500000	13700000	21500000	16300000	10700000	15300000	11600000	14400000	13200000	10900000	14700000	11100000	12400000	25800000	21000000	27400000	22700000	23800000	30200000	36400000	26100000	29700000	31500000	30400000
NORMETANEPHRINE (CAS# 97-31-4); (M+H)+[-H2O]	392007	527196	483887	414438	459623	395208	484167	466247	467637	502103	426147	471427	37702	532594	451472	396209	513198	458199	506065	510786	519430	461985	96674	378252	545686	414003	62236	386721	424364	69068
NORVALINE (CAS# 6600-40-4); (M+H)+	2504827	2065107	1932089	2242630	1780423	1966186	2912384	2793440	4337183	3301743	1819114	3085864	2343790	2744201	2492787	1905261	2699328	1845286	2253620	2983648	2663659	3083096	2922974	2513205	5247168	4381264	4689733	5943447	5765979	5688486
NORVALINE (CAS# 6600-40-4); M+[-CO2H]	1399473	1076114	990212	1195403	916630	1084711	1730000	1567028	3345125	2534508	1159334	1875399	1277158	2282196	1405977	1026244	1484947	1114819	1279711	1742210	1554138	2818423	1776333	1791572	3146673	2718211	2876561	3574296	3520221	3435093
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+H)+							8409					8555					5641		5405	9298		7708			9394	7814		7353		
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+NA)+				1871																1966						3285	3654		3534	
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (M+NA)+	19413	16087	15967	12479	9214	20001	28029	26960		16432	18684		23630		5152	16200	21230	18154		30295	21479	23608			25194	14074	7534		7753	6096
O-PHOSPHOSERINE (CAS# 407-41-0); (M+NA)+	19413	16087	15967	12479	9214	20001	28029	26960		16432	18684		23630		5152	16200	21230	18154		30295	21479	20906			21922	14074	7534		7753	6096
OLEAMIDE (CAS# 301-02-0); (M+H)+		2278		5205	15685	14920				3541	7209	5249		6761	13177		16834	14579	9363	84399	9970		24556	10174	10317	10682			13534	14425
OLEAMIDE (CAS# 301-02-0); (M+NA)+					90370	77186									70386		85337	83768	52804	559339			150172							
OLEIC ACID (CAS# 112-80-1); (M+H)+				1595												1499		1100											1461	
OLEIC ACID (CAS# 112-80-1); (M+NA)+	29372	66645	55589	55869	41083	17699	66446	61976	66763	58609	30189	20881	13098	20769	39482	7451	45104	50420	33889	26687	35988	35832	50474	23000		13827	43609	65301	41955	44783
OLEOYLCARNITINE (*) (CAS# 13962-05-5); (M+H)+	12461	8105	8170	11255	6812	9722	7744	8667	6462	6133	12528	9038	8726	7824	6070	8995	21052	9760	9365	8087	7723	7626	12793	9142	13763	26322	9284	8523	9801	13869
OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+	38055	34533		50146	42689	46685	51900	51992	56689	68241	93437	103961	101831	99188	103190	17862	32608	18202	25079	20388			25346	28552			46225			
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2	1803785	1531897	2093456	1845067	1349924	2026500	2733012	2370151	2413074	2259721	2921114	3420897	2707497	3472295	2636537	3096092	5054288	3125352	3576844	3865684	4829881	4974619	4005462	4678239	7516145	5097921	4660555	7214990	6094739	5867277
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+	267777	199777	458335	285266	175290	344001	552269	459856	440163	384193	625852	758323	553303	782516	510370	624099	1286444	547158	630723	672450	967428	986269	763887	967248	1347956	1305177	877575	1536986	1214741	1158262
PALATINOSE (CAS# 343336-76-5); (M+NA)+	15808	10205		12165	8218	11740	16479	1124	20845	14286	8648	12981	11316	12955	7829			6836		9212	7385	9243	9306		9358	7920	10879	11409	9670	
PALMITOLEYLCARNITINE (*) (CAS# 000-00-0); M+	3858	1701	1052	2357	1319	1333		2548		1435		2583		1927			4871	1322					1585	1782		8126				3806
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+	6676	5356	6928	6801	3477	6631	5629	4376	4436	4340	8246	6538	5667	6043	5168	8173	14330	10371	10379	8406	8197	8130	9851	9871	9642	13953	8146	3989	8911	11056
PANTOTHENATE (CAS# 79-83-4); (M+H)+	353400	253572	725269	296800	233157	331914	550817	511200	915675	622052	510169	710551	495684	688623	603190	876263	1221038	791139	865623	1003225	1263793	1210282	1261423	1199106	1497512	2051728	1629762	1397586	1934828	1961842
PANTOTHENATE (CAS# 79-83-4); (M+NA)+	266766	185355	572418	227013	168944	246909	428112	398819	764758	451028	358117	533470	360905	530150	465880	675356	1058880	683879	754893	772356	980528	998762	972899	973142	1140502	1957246	1479073	1330439	1558327	1700202
PHENYLALANINE (CAS# 63-91-2); (M+H)+	106358	527196	483887	80929	49252	76552		466247	31267	502103	44453	92167	37702	47884	451472	101462	62829	107027	65922	510786	76943	461985	51495	112701	545686	414003	62236	114003	69808	58374
PHENYLALANINE (CAS# 63-91-2); (M+NA)+	2211	2789		1968	4330		3409			3760	2412	1987	3241	2779	2693	1985	2042	3962	2973	3189		1203		1076	3029			2906	1522	
PHENYLHYDRAZINE (CAS# 100-63-0); (M+H)+		1392			1099	1261	16668	7283	4592	14855	13799	5953	4521		4229	1559	1875	3850	14029			2538	5264			1994	3073	1470		1603
PHOSPHOCREATINE (CAS# 67-07-2); (M+H)+	90985	94887	106456	124848	121354	112815	109681	115991	51125	67554	425826	329868		371415	422727	129784	122099	144334	139515	99598	127592	82676	117691	104092	86706	271527		315735	370842	
PINITOL (CAS# 10284-63-6); (M+NA)+		11860	10407	4993	6653	3833			1296	3985			4323		20216									1728					1210	8940
PIPECOLATE (CAS# 535-75-1); (M+NA)+	50782	39802	29854	39438	34315	40080	87764	81619	191529	105842	41508	90011	46036	73205	54129	27428	57451	23255	34551	68621	42699	64219	56244	55329	70354	149056	25889	164325	104998	43360
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+H)+			1836	1250	21591	1329	1610	1194	1029	1118	1335		1433		1550	1601	1045	1487			1584	25626	33222	1358	1454	34482	12878	1193	56257	65959
PROLINE (CAS# 147-85-3); (M+H)+	1493945	1342852	1772584	1747774	1781036	2264976	2021688	2145412	1367463	1548766	2897951	2230616	2861457	2965949	3616792	1546253	960203	1494241	1485392	959231	1750103	1051157	1492025	1377353	1002962	2726				
PROPIONYLCARNITINE (*) (CAS# 17298-37-2); (M+H)+	65018	62360	273752	89899	77826	101500	181186	176549	174811	150872	167854	222025	197114	274824	265271	313092	384254	341360	384617	341814	508594	458116	463607	463589	435502	669566	676310	575209	691408	776214
PURINE (CAS# 120-73-0); (M+H)+		172083	109738	69411				72694					156771					79755			48957							22898		
PYRIDOXAL (CAS# 66-72-8); (M+H)+					14850			31765			23377	15031	18056	35998		20406			20995		19841		7699	8745						36090
PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (M+H)+	6898	6095	10354	8420	4765	9519	7178	11644	3005	2920	10624	7742	8966	11502	9621	6853	9472	11032	8287	4054	11033	7467	6823	9986		8629	15048	8207	11072	15617
PYRIDOXINE (CAS# 65-23-6); (M+H)+	469236	338109	248679	345096	261426	320156	667596	592199	1524131	838503	327534	694541	368070	568330		238712	492224	256628	315581	714633	398930	925563	508049	549334	1196666	1315353	602410	1346067	1065724	800321
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+	16311	15551	16518	19646	18048	19415	16258	21561	17117	13936	19885	19090	20196	21354	23257	19858	30462	25906	22153	20173	29021	25303	23068	26588	24248	25934		17139	26315	31733
RIBOFLAVIN (CAS# 83-88-5); (M+H)+	6077	2863	2519	3690	1974	3599	6015	5771	16055	9369	4327	7357	2968	5745	4646	12336	12210	3024	2392	4420	3806	7906	3365	19641	12820	10275	2994	6997	7140	21285
RIBOFLAVIN (CAS# 83-88-5); (M+NA)+	6592	3474	2588	3928	2433	3933	6026	5335	17061	9362	3958	7820	2829	5025	4725	12200	12842	2608	1636	4623	3134	8625	3472	19911	14484	11501	3022	7353	7075	21056
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+	4151	1702	4177	2689	1074	2866	4579	1994	3233	1598	6586	6370	3468	6037	4493	7782	15050	4841	5784	5171	11394	9288	16954	24565	39725	58116	24453	25934	17741	48748
S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+	30707	45832	65203	53439	23857	34355	43796	64127	35633	44835	99431	53076	102564	59277	34258	35306	46787	36917	46463	45526	126043	55403	41757	41671	51209	47571	39152	42544	46286	
SARCOSINE (CAS# 107-97-1); (M+H)+		130253	196321	151859	147361	159813	163419	180676	118215	151336	219412	185674	193118	201030	225969	174430	169415			167339		164132			169038		92854			122406
SERINE (CAS# 56-45-1); (M+H)+	12026		15427	12255		10942	15994	15362	20572	15952		16156	15430		15620	13359		12867	11903	14510	17841	21315	17381		21016	31338	24958	15579	28946	26163
SEROTONIN (CAS# 50-67-9); (M+H)+		13551	14515	16374	14434	16161	25822	26977	33831	26183	12219	20230	16328	22149	28655	15547	19382	15312	22131	27725	21464	26486	26149	18259	20124	22193	23525	19808	28952	20439
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+	888468	885513	3232845	1746428	2255318	4520770	2607063	1238727	2068419	810522		5769855	5015094	3331662	5205767	2603237	1540854	3920627	6354085	4090258	6016045	5165820	5655835	4974252	4910755	5081644	6273634	3295239	5866812	
SPERMIDINE (CAS# 124-20-9); (M+H)+	8457	4089	3834	15206	1696	506743	171495	28206	74779	24185	643997	438554	398390	290009	12535		510119	249782	427535	86734	797649	607287	7526	115275	90054	539207	31369	636172	78114	187533
SPERMINE (CAS# 71-44-3); (M+H)+	1349		1350	21009		1531799	346106	42059	103640	21469	1472908	666615	652070	574032	3336	141534	1061227	250308	486821	83474	806156	555618	1317	30910	65490	155630	6494	204392	22341	24582
SPHINGANINE (CAS# 764-22-7); (M+H)+	2566	2102		4121	2587	7075	3297	5305	2739	1542	5704	5194	5532	8427	4724	2873	3522	5208	6245	1394	3087	1439	2180	3485			5268			
SPHINGOSINE (CAS# 123-78-4); (M+H)+	16947	11685	17671	22671	19645	37991	20423	30384	20195	18140	33527	29140	33066	43459	37673	20475	28492	26842	33664	25774	21384	38657	17636	29800	18166	24091	34551	16133	31126	29369
SPHINGOSINE (CAS# 123-78-4); (M+H)+[-H2O]	4756	3334	4736	6298	5944	11990	6303	10118	5807	4808	11916	8688	12068	14931	10571	4763	10412	9139	12139	8423	7368	12403		9802	3263	7378	11125	4189	8557	9891
SPHINGOSINE (CAS# 123-78-4); (M+NA)+	23042		27014	33121	27517	52975	25105	44608	23592	24483	45903	37362	42271	55080	48060		38338		52231	33818	30093	52941	26273	46633	26252	34266	50017		43392	45903
STACHYOSE (CAS# 54261-98-2); (M+K)+												4475		6324	1349		1054							1202		1651		3677		
STACHYOSE (CAS# 54261-98-2); (M+NA)+				1078						1067		8309		10594	1196										1789			3721		
STEAROYLCARNITINE (*) (CAS# 1976-27-8); (M+H)+	4804	5101		7150	7251	7037	3566	5757	12344	3342		5107	5934	7201	5654	7341	13308	11800	13586	6239	6537	7366	6722	10816	11170	11231	6872	5210	9023	11272
SUBERIC ACID (CAS# 505-48-6); (M+NA)+	9410	12727	18407	57270	27464	16313	3670		10297	5491		7739	5462	7339	4974	2232	5757	4476	4024	2988	4745	4304	1502		2092	2623	1972	1066	3835	2797
SUCROSE (CAS# 57-50-1); (M+NA)+	15808	10205		12165	8218	11740	16479	1124	20845	14286	8648	12981	11316	12955	7829			6836		9212	7385	9243	9306		9358	7920	10879	11409	10069	
TAURINE (CAS# 107-35-7); (M+H)+																		4954												
TAURINE (CAS# 107-35-7); (M+K)+			9200									8167			5246		1363		5478		3759					4222				
TAURINE (CAS# 107-35-7); (M+NA)+	2664							2072		3938		8857	3978	11570	16076		7197						8713	10792	1785	5972		16418	9861	6930
THIAMIN (CAS# 59-43-8); M+	366225	332300	348948		122017		228913	519309	826061	329301			115188	122597	174447	190695	243961		256149		177687	292406	176135	137855	115749		160224		296393	
THIAMIN (CAS# 59-43-8); M+[-C6H9NOS]	16139	14175	18799	27009	17795	18642	19469	25686	52092	29836	15701	10811	8809	17504	22654	19463	7723	8961	21248	39083	21427	29908	17466	10535	18589	5740	15186	25390	34143	11024
THREONINE (CAS# 72-19-5); (M+H)+[-H2O]	111135	92881	138517	135679	117395	156173	114421	10310	45073	30749	177881	31297	148297	134913	10372	161794	3852	215655	6846	154069	232008	35369	203645	5015	38083	49232	2800	110110	134523	154307
THYMIDINE 5'-MONOPHOSPHATE (CAS# 365-07-1); (2M+NA)+				16709	11551					14251																				33204
TRYPTOPHAN (CAS# 73-22-3); (M+NA)+									123604	76598		76281								62304		74796	53577	63384	84673	124306	68581	88872	84063	84809
TYROSINE (CAS# 60-18-4); (M+H)+	4681958	3762623	3543672	4147212	3226984	3960355	6417458	5908055	11000000	7374312	4520910	6924285	4663150	6424747	5710827	4071062	6478108	4064833	4636396	6477368	4991993	7023179	5399407	5833121	8079247		6688615			
TYROSINE (CAS# 60-18-4); (M+NA)+	19878	13205		11670	13021		17957		40717	28054	5038																			
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+NA)+	46136	36998	51142	46928	34518	43273	53820	50485	57366	48989	39214	26502	17419	25372	20254	18226	22969	14048	23583	34429	38502	41812	30885	15512	39991	38244	24872	38337	26322	25611
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+H)+																	54098		13353	26959	20866	26436	28344			61225	37260		40136	47002
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+NA)+												19008	28246	40130	31773		53728	6408	32262		49297	9572	14949	24557	12788	6761	13964	11092	25846	11408
URIDINE (CAS# 58-96-8); (M+NA)+																								3198	6714					
UROCANATE (CAS# 104-98-3); (M+H)+		35601	78824	10616		19124			14653		1383				6470											1605				
VALINE (CAS# 72-18-4); (M+H)+	2504827	2066971	1932089	2239898	1779308	1965665	2912384	2794037	4337119	3301001	1819114	3085864	2343790	2800513	2492787	1905261	2637974	1871719	2303819	2983648	2663659	3083096	2854919	2513205	5247168	4381264	4689733	5944965	5765979	5688486
VALINE (CAS# 72-18-4); (M+NA)+	16421	18086	8577	13316		12917		12075	19733	18757	3941	7587	10855	12127	6659		6296	10889	5457	9393	8239	12613		5330	8855	4499	1969	5329	2900	2140
XANTHINE (CAS# 69-89-6); (M+H)+	29970	21355	13975	16049	11749	14617	29249	26520	69732	41461	17045	33180	19348	23715	19287	11326	28579	12493	12303	24642	7441	30887	16046	28362						
XANTHOSINE (CAS# 146-80-5); (M+H)+			10972			5675	7741	5543	4518	4742	6178	10094	6663	6095	4831	2793	18318	8208	9499	17056	13979	18196	18763	22635	20488	35804	15623	24892	28473	29595
ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+	1740517	1707403	1724180	1653816	1773376	1716061	1777685	1729742	1757647	1762498	1770831	1750735	1785069	1787431	1767255	1721694	1792898	1728899	1761643	1856062	1876054	1863674	1904708	1884808	1843046	1812223	1680518	1361787	1887504	1852660
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	moverz_quant	ri	ri_type	pubchem_id	inchi_key	kegg_id	other_id	other_id_type
(-)-COTININE (CAS# 486-56-6); (M+H)+	176.0945	1.695		854019
1-(5'-PHOSPHORIBOSYL)-5-AMINO-4-IMIDAZOLECARBOXAMIDE (CAS# 3031-94-5); (M+H)+	338.0643	0.617		65110
1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+	101.0472	0.807		5460234
1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+	281.1116	2.982		27476
1-METHYLNICOTINAMIDE (CAS# ); M+	137.0707	0.588		457
1-METHYLXANTHINE (CAS# 6136-37-4); (M+H)+	166.049	2.503		80220
1-METHYLXANTHINE (CAS# 6136-37-4); (M+NA)+	166.0483	2.508		80220
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+	356.293	22.73		5283468
16:0 LYSO PC (CAS# 17364-16-8); (M+H)+	495.332	22.231		460602
16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+	495.3334	22.232		460602
16:0-18:0 PC (CAS# 59403-51-9); (M+H)+	761.5931	25.259		18631368
16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+	761.5936	25.259		18631368
18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+	481.3212	22.628		9547068
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+	267.0968	1.759		187790
2-METHYLMALEATE (CAS# 498-23-7); (M+H)+	130.0274	2.583		643798
20:0 LYSO PC (CAS# 108341-80-6); (M+H)+	551.3998	22.945		24779473
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+	814.6939	27.485		44260127
3'-CMP (CAS# 63-37-6); (M+H)+	323.0504	0.7		66535
3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O]	103.0628	1.84		64956
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+NA)+	162.0526	1.663		1662
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+	160.0741	5.764		12292
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+	145.0735	1.903		18189
4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4); (M+H)+[-H2O]	184.0721	2.586		688030
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+	297.0898	4.408		439176
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+	297.0894	4.416		439176
5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+	117.0784	0.76		138
5-OXOPROLINE (CAS# 4042-36-8); (M+H)+	129.0418	1.203		7405
5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O]	386.355	24.562		65728
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+	160.0741	5.764		385
ACETOACETATE (CAS# 541-50-4); (M+H)+	102.0326	2.596		96
ACETYLCARNITINE (CAS# 461-77-8); (M+H)+	203.1149	0.788		18230
ACETYLCHOLINE (CAS# 51-84-3); M+	146.1174	3.787		187
ADENINE (CAS# 73-24-5); (M+H)+	135.054	0.859		190
ADENOSINE (CAS# 58-61-7); (M+H)+	267.0967	1.759		60961
ADENOSINE 5'-DIPHOSPHATE (CAS# 58-64-0); (M+H)+	427.029	0.998		6022
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+	347.0621	0.985		6083
ADP-RIBOSE (CAS# ); (M+H)+[-H2O]	559.0724	0.724		33576
ADP-RIBOSE (CAS# ); (M+NA)+	559.0663	0.596		33576
ALLOSE (CAS# 2595-97-3); (M+NA)+[-H2O]	180.0617	1.668		439507
ASPARTATE (CAS# 56-84-8); (M+H)+	133.0369	0.623		5960
AZELAIC ACID (CAS# 123-99-9); (M+NA)+	188.1058	10.778		2266
BETA-ALANINE (CAS# 107-95-9); (M+H)+	89.047	0.656		239
BETA-MALTOSE (CAS# 69-79-4); (M+NA)+	342.1149	0.692		439186
BETAINE (CAS# 107-43-7); (M+H)+	117.0784	0.762		247
BETAINE (CAS# 107-43-7); (M+NA)+	117.0787	0.53		247
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+H)+	390.2798	23.072		8343
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+	390.2778	23.071		8343
BUTYRYLCARNITINE (*) (CAS# 25576-40-3); (M+H)+	231.1466	2.84		213144
CARNITINE (CAS# 541-15-1); (M+H)+	161.1038	0.604		10917
CARNOSINE (CAS# 305-84-0); (M+H)+	226.1081	0.578		439224
CARNOSINE (CAS# 305-84-0); (M+NA)+	226.1082	0.722		439224
CELLOBIOSE (CAS# 528-50-7); (M+NA)+	342.1149	0.702		294
CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O]	386.355	24.562		5997
CHOLESTEROL HYDROGEN SULFATE (CAS# 1256-86-6); M+[-HSO4]	466.3078	23.755		65076
CHOLINE (CAS# 62-49-7); M+	104.107	0.596		305
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+	183.0647	0.636		1014
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+NA)+	183.0648	0.627		1014
CIS-VACCENIC ACID (CAS# 506-17-2); (M+K)+	282.2535	22.913		5282761
CIS-ZEATIN (CAS# 1637-39-4); (M+H)+	219.1124	3.789		688597
CITRATE (CAS# 77-92-9); (M+NA)+	192.0265	1.046		311
CITRULLINE (CAS# 372-75-8); (M+H)+	175.095	0.7		9750
CITRULLINE (CAS# 372-75-8); (M+NA)+	175.0973	0.73		9750
CMP (CAS# 63-37-6); (M+H)+	323.0504	0.69		6131
CREATINE (CAS# 57-00-1); (M+H)+	131.0685	0.619		586
CREATININE (CAS# 60-27-5); (M+H)+	113.0582	0.649		588
CYSTATHIONINE (CAS# 56-88-2); (M+NA)+	222.0672	0.609		439258
CYTIDINE 5'-DIPHOSPHATE (CAS# 63-38-7); (M+H)+	403.0182	0.753		6132
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+H)+	488.1045	0.651		13804
CYTOSINE (CAS# 71-30-7); (M+H)+	111.043	0.704		597
D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+[-H2O]	179.0786	0.545		3034366
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+K)+	260.031	0.632		5958
D-MANNOSAMINE (CAS# 14307-02-9); (M+H)+[-H2O]	179.0789	0.545		3034366
D-ORNITHINE (CAS# 348-66-3); (M+H)+	132.0898	0.52		6262
D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O]	180.0621	0.673		90008
DECANOATE (CAS# 334-48-5); (2M+NA)+	172.1461	22.776		2969
DEOXYCYTIDINE (CAS# 951-77-9); (M+NA)+	227.0928	0.609		13711
DETHIOBIOTIN (CAS# 533-48-2); (M+NA)+	214.1336	8.511		445027
DGMP (CAS# 902-04-5); (M+H)+	347.0618	1.362		6994968
EDTA (CAS# 60-00-4); (M+H)+	292.0888	0.855		6049
EICOSATRIENOYLCARNITINE (*) (CAS# 000-00-0); M+	422.3237	20.953		87076458
ELAIDIC ACID (CAS# 112-79-8); (M+NA)+	282.2556	22.717		637517
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+H)+	480.3449	19.821		115196
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+NA)+	480.346	19.822		115196
ERYTHRITOL (CAS# 149-32-6); (M+NA)+	122.059	0.666		222285
ETHYLMALONIC ACID (CAS# 601-75-2); (M+NA)+	132.0422	3.038		11756
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M+H)+	785.1549	6.458		643975
FLUCYTOSINE (CAS# 2022-85-7); (M+H)+	129.0344	0.615		3366
FOLIC ACID (CAS# 59-30-3); (M+H)+	441.141	5.788		6037
FOLIC ACID (CAS# 59-30-3); (M+NA)+	441.14	5.787		6037
FRUCTOSE (CAS# 57-48-7); (M+NA)+	180.062	0.628		5984
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+	250.0619	0.968		123938
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+[-H2O]	250.0628	0.964		123938
GDPMANNOSE (CAS# ); (M+H)+	605.0719	0.879		18396
GDPMANNOSE (CAS# ); (M+NA)+	605.0762	0.623		18396
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+	346.1421	8.51		6466
GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O]	180.0621	0.747		5793
GLUCOSE (CAS# 50-99-7); (M+NA)+	180.062	0.61		5793
GLUTAMATE (CAS# 56-86-0); (M+H)+	147.0519	0.633		33032
GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O]	147.0524	0.61		33032
GLUTAMINE (CAS# 56-85-9); (M+NA)+	146.0679	0.605		5961
GLUTARYLCARNITINE (*) (CAS# 102636-82-8); (M+H)+	275.1356	1.931		53481622
GLUTATHIONE (CAS# 27025-41-8); (M+H)+	612.1514	1.37		124886
GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2	612.1521	1.367		124886
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+	449.3145	20.312		9548796
GUANINE (CAS# 73-40-5); (M+H)+	151.0496	0.984		764
GUANOSINE (CAS# 118-00-3); (M+H)+	283.0918	1.816		6802
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M+H)+	363.0576	0.969		6804
HIPPURATE (CAS# 495-69-2); (M+NA)+	179.0583	4.84		464
INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+	159.0681	1.701		800
INOSINE (CAS# 58-63-9); (M+NA)+	268.081	1.812		6021
INOSINE 5'-PHOSPHATE (CAS# 131-99-7); (M+H)+	348.0488	1.063		8582
ISO-BUTYRYLCARNITINE (*) (CAS# 25576-40-3); (M+H)+	231.1466	2.834		168379
ISOLEUCINE (CAS# 73-32-5); (M+H)+	131.0947	1.529		6306
ISOLEUCINE (CAS# 73-32-5); (M+NA)+	131.0936	1.583		6306
ISOVALERYLCARNITINE (*) (CAS# 31023-24-2); (M+H)+	245.1624	4.447		169235
KYNURENINE (CAS# 343-65-7); (M+H)+	208.0849	2.167		161166
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O]	119.0574	0.657		99289
L-ARGININE (CAS# 74-79-3); (M+H)+	174.111	0.583		6322
L-ARGININE (CAS# 74-79-3); (M+NA)+	174.1107	0.569		6322
L-HISTIDINE (CAS# 71-00-1); (M+H)+	155.0688	0.706		6274
L-HISTIDINE (CAS# 71-00-1); (M+NA)+	155.0687	0.584		6274
L-ORNITHINE (CAS# 70-26-8); (M+H)+	132.0888	0.52		6262
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+	206.0843	3.547		16217285
LACTOSE (CAS# 63-42-3); (M+K)+	342.1148	0.678		440995
LACTOSE (CAS# 63-42-3); (M+NA)+	342.1149	0.673		440995
LANOSTEROL (CAS# 79-63-0); (M+NA)+	426.3837	23.678		246983
LEUCINE (CAS# 328-39-2); (M+H)+	131.0948	1.586		6106
LEUCINE (CAS# 328-39-2); (M+NA)+	131.0935	1.586		6106
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O]	336.2285	20.59		5280492
LINOLEOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+	423.3335	20.555		6450015
LUMICHROME (CAS# 1086-80-2); (M+NA)+	242.0826	10.887		5326566
LYSINE (CAS# 56-87-1); (M+H)+	146.1056	0.521		5962
MALATE (CAS# 636-61-3); (M+NA)+	134.0211	0.777		222656
MALTOSE (CAS# 69-79-4); (M+NA)+	342.1149	0.682		439186
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M+H)+[-H2O]	260.0307	0.648		439198
MELIBIOSE (CAS# 585-99-9); (M+K)+	342.1148	0.678		440658
MELIBIOSE (CAS# 585-99-9); (M+NA)+	342.1149	0.703		440658
METHIONINE (CAS# 63-68-3); (M+H)+	149.0512	0.975		6137
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)+	194.0772	0.805		94214
METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+	224.1405	15.987		5281929
MYO-INOSITOL (CAS# 87-89-8); (M+NA)+	180.062	0.609		892
MYRISTOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+	371.3028	19.455		3413344
N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+	169.0853	0.546		64969
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+[-H2O]	221.0913	0.829		446101
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (2M+NA)+	189.064	1.319		185
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+	189.0621	1.324		185
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+[-H2O]	189.0625	1.324		185
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)+	189.0626	1.318		185
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+	191.0616	4.161		448580
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+	191.0616	4.11		448580
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+	147.0525	0.656		65249
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O]	147.0521	0.662		65249
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+	131.057	1.519		88064
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+	175.0476	0.964		65065
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+[-H2O]	175.0465	0.968		65065
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+NA)+	175.0476	0.974		65065
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+	173.1046	6.958		75619
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+	173.1056	6.944		75619
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+[-H2O]	221.0913	0.829		35717
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+H)+	309.1032	0.687		439197
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+NA)+	309.1036	0.677		439197
N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+	188.1168	0.887		92907
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+	127.0994	7.975		13017
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+	127.0992	7.981		13017
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+	147.0519	0.633		4376
N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+	137.0477	0.838		5570
N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+H)+	339.2799	22.851		6436908
N1-ACETYLSPERMINE (CAS# 77928-70-2); (M+H)+	244.2258	0.478		916
NAD (CAS# 53-84-9); (M+2H)+2	663.1085	1.029		5893
NAD (CAS# 53-84-9); (M+H)+	663.1085	1.009		5893
NAD (CAS# 53-84-9); (M+NA)+	663.1044	0.953		5893
NICOTINAMIDE (CAS# 98-92-0); (M+H)+	122.0474	1.084		936
NORADRENALINE (CAS# 51-41-2); (M+H)+	169.073	0.731		951
NORLEUCINE (CAS# 327-57-1); (M+H)+	131.0948	1.586		21236
NORMETANEPHRINE (CAS# 97-31-4); (M+H)+[-H2O]	183.0884	2.614		688100
NORVALINE (CAS# 6600-40-4); (M+H)+	117.0792	0.87		65098
NORVALINE (CAS# 6600-40-4); M+[-CO2H]	117.0795	0.869		65098
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+H)+	185.0099	0.599		106
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+NA)+	185.0087	0.611		106
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (M+NA)+	185.0076	0.623		106
O-PHOSPHOSERINE (CAS# 407-41-0); (M+NA)+	185.0076	0.623		68841
OLEAMIDE (CAS# 301-02-0); (M+H)+	281.2695	22.592		5283387
OLEAMIDE (CAS# 301-02-0); (M+NA)+	281.2702	22.591		5283387
OLEIC ACID (CAS# 112-80-1); (M+H)+	282.2545	22.516		445639
OLEIC ACID (CAS# 112-80-1); (M+NA)+	282.2542	22.553		445639
OLEOYLCARNITINE (*) (CAS# 13962-05-5); (M+H)+	425.3499	21.234		6441392
OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+	289.1252	1.242		7018721
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2	612.1527	1.367		65359
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+	612.1514	1.37		65359
PALATINOSE (CAS# 343336-76-5); (M+NA)+	342.1149	0.692		439559
PALMITOLEYLCARNITINE (*) (CAS# 000-00-0); M+	398.3242	20.057		71464547
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+	399.3342	20.95		11953816
PANTOTHENATE (CAS# 79-83-4); (M+H)+	219.1108	3.317		6613
PANTOTHENATE (CAS# 79-83-4); (M+NA)+	219.1108	3.316		6613
PHENYLALANINE (CAS# 63-91-2); (M+H)+	165.0777	2.5		6140
PHENYLALANINE (CAS# 63-91-2); (M+NA)+	165.0775	2.618		6140
PHENYLHYDRAZINE (CAS# 100-63-0); (M+H)+	108.0683	3.946		7516
PHOSPHOCREATINE (CAS# 67-07-2); (M+H)+	211.0345	0.659		9548602
PINITOL (CAS# 10284-63-6); (M+NA)+	194.0772	0.781		164619
PIPECOLATE (CAS# 535-75-1); (M+NA)+	129.078	1.012		849
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+H)+	162.1013	0.555		83228
PROLINE (CAS# 147-85-3); (M+H)+	115.0627	0.676		145742
PROPIONYLCARNITINE (*) (CAS# 17298-37-2); (M+H)+	217.1312	1.596		107738
PURINE (CAS# 120-73-0); (M+H)+	120.0438	1.194		1044
PYRIDOXAL (CAS# 66-72-8); (M+H)+	167.058	0.9		1050
PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (M+H)+	247.0238	1.37		1051
PYRIDOXINE (CAS# 65-23-6); (M+H)+	169.0735	1.071		1054
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+	302.2472	22.127		79050
RIBOFLAVIN (CAS# 83-88-5); (M+H)+	376.1385	7.576		493570
RIBOFLAVIN (CAS# 83-88-5); (M+NA)+	376.1389	7.58		493570
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+	384.1226	1.472		439155
S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+	398.1364	0.667		34755
SARCOSINE (CAS# 107-97-1); (M+H)+	89.047	0.656		1088
SERINE (CAS# 56-45-1); (M+H)+	105.0417	0.972		617
SEROTONIN (CAS# 50-67-9); (M+H)+	176.094	1.695		5202
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+	257.102	0.657		439285
SPERMIDINE (CAS# 124-20-9); (M+H)+	145.1577	0.476		1102
SPERMINE (CAS# 71-44-3); (M+H)+	202.2156	0.475		1103
SPHINGANINE (CAS# 764-22-7); (M+H)+	301.2972	20.461		644260
SPHINGOSINE (CAS# 123-78-4); (M+H)+	299.2822	20		5280335
SPHINGOSINE (CAS# 123-78-4); (M+H)+[-H2O]	299.2805	20.002		5280335
SPHINGOSINE (CAS# 123-78-4); (M+NA)+	299.2796	20.002		5280335
STACHYOSE (CAS# 54261-98-2); (M+K)+	666.2166	0.695		439531
STACHYOSE (CAS# 54261-98-2); (M+NA)+	666.2224	0.693		439531
STEAROYLCARNITINE (*) (CAS# 1976-27-8); (M+H)+	427.3645	21.626		52922056
SUBERIC ACID (CAS# 505-48-6); (M+NA)+	174.0899	8.301		10457
SUCROSE (CAS# 57-50-1); (M+NA)+	342.1149	0.692		5988
TAURINE (CAS# 107-35-7); (M+H)+	125.0142	0.641		1123
TAURINE (CAS# 107-35-7); (M+K)+	125.0141	0.633		1123
TAURINE (CAS# 107-35-7); (M+NA)+	125.0138	0.635		1123
THIAMIN (CAS# 59-43-8); M+	265.1106	0.605		1130
THIAMIN (CAS# 59-43-8); M+[-C6H9NOS]	265.1115	0.596		1130
THREONINE (CAS# 72-19-5); (M+H)+[-H2O]	119.0578	0.736		6288
THYMIDINE 5'-MONOPHOSPHATE (CAS# 365-07-1); (2M+NA)+	322.0542	1.394		12803287
TRYPTOPHAN (CAS# 73-22-3); (M+NA)+	204.0885	3.538		6305
TYROSINE (CAS# 60-18-4); (M+H)+	181.073	1.305		6057
TYROSINE (CAS# 60-18-4); (M+NA)+	181.0738	1.31		6057
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+NA)+	607.0785	0.812		23724461
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+H)+	607.0795	1.217		445675
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+NA)+	607.0792	1.329		445675
URIDINE (CAS# 58-96-8); (M+NA)+	244.069	1.352		6029
UROCANATE (CAS# 104-98-3); (M+H)+	138.0436	0.965		736715
VALINE (CAS# 72-18-4); (M+H)+	117.0792	0.87		6287
VALINE (CAS# 72-18-4); (M+NA)+	117.0787	0.531		6287
XANTHINE (CAS# 69-89-6); (M+H)+	152.0324	1.266		1188
XANTHOSINE (CAS# 146-80-5); (M+H)+	284.0758	2.288		64959
ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+	219.1123	3.789		449093
METABOLITES_END
#END