#METABOLOMICS WORKBENCH araskind_20170619_111716 DATATRACK_ID:994 STUDY_ID:ST000775 ANALYSIS_ID:AN001223 PROJECT_ID:PR000561
VERSION             	1
CREATED_ON             	July 5, 2017, 1:36 pm
#PROJECT
PR:PROJECT_TITLE                 	Michigan Biomarkers for Refractory Depression (Bluebird)
PR:PROJECT_TYPE                  	MS analysis
PR:PROJECT_SUMMARY               	Discovery of clinical useful biomarkers for treatment-resistant depression
PR:INSTITUTE                     	University of Michigan
PR:DEPARTMENT                    	Psychiatry
PR:LABORATORY                    	Mickey Lab
PR:LAST_NAME                     	Mickey
PR:FIRST_NAME                    	Brian
PR:ADDRESS                       	Ann Arbor, MI
PR:EMAIL                         	bmickey@umich.edu
PR:PHONE                         	734-647-8239
#STUDY
ST:STUDY_TITLE                   	Michigan Biomarkers for Refractory Depression (Bluebird) metabolomics pilot
ST:STUDY_TITLE                   	study
ST:STUDY_TYPE                    	MS analysis
ST:STUDY_SUMMARY                 	The goal of the project is discovery of clinical useful biomarkers for
ST:STUDY_SUMMARY                 	treatment-resistant depression. All participants were undergoing
ST:STUDY_SUMMARY                 	electroconvulsive therapy (ECT) for treatment-resistant depression (major
ST:STUDY_SUMMARY                 	depressive disorder or bipolar disorder) in 2012-2014. All subjects were
ST:STUDY_SUMMARY                 	Caucasian except BB060, who was Asian. Samples were collected from each subject
ST:STUDY_SUMMARY                 	at baseline just before the first ECT treatment (Time Point T0) and
ST:STUDY_SUMMARY                 	approximately 3 weeks later just before the tenth ECT treatment (Time Point T2).
ST:STUDY_SUMMARY                 	Whole blood was drawn in the morning in a fasted state (at least 7 hours)
ST:STUDY_SUMMARY                 	through an intravenous catheter or butterfly needle into 6-mL EDTA tubes
ST:STUDY_SUMMARY                 	(Lavender Top, Becton Dickinson Vacutainer K2EDTA additive blood collection
ST:STUDY_SUMMARY                 	tube, part #367863) and transported to the processing lab at the Michigan
ST:STUDY_SUMMARY                 	Clinical Research Unit within 30 minutes. Plasma was isolated by centrifugation
ST:STUDY_SUMMARY                 	for 10 minutes at 2000G at 4C. Plasma from multiple tubes was pooled and
ST:STUDY_SUMMARY                 	aliquotted in 200 uL volumes into 2-mL screw-cap cryovials and frozen at -80C.
ST:INSTITUTE                     	University of Michigan
ST:DEPARTMENT                    	Biomedical Research Core Facilities
ST:LABORATORY                    	Metabolomics core
ST:LAST_NAME                     	Kachman
ST:FIRST_NAME                    	Maureen
ST:ADDRESS                       	6300 Brehm Tower, 1000 Wall Street, Ann Arbor, MI 48105-5714
ST:EMAIL                         	mkachman@med.umich.edu
ST:PHONE                         	(734) 232-8175
ST:NUM_GROUPS                    	29
ST:TOTAL_SUBJECTS                	17
#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           	SU0011919	S00017715	Pair:Pair 1 | Timepoint:T0 | Treatment response:No	
SUBJECT_SAMPLE_FACTORS           	SU0011919	S00017716	Pair:Pair 1 | Timepoint:T2 | Treatment response:No	
SUBJECT_SAMPLE_FACTORS           	SU0011920	S00017717	Pair:Pair 1 | Timepoint:T0 | Treatment response:Yes	
SUBJECT_SAMPLE_FACTORS           	SU0011920	S00017718	Pair:Pair 1 | Timepoint:T2 | Treatment response:Yes	
SUBJECT_SAMPLE_FACTORS           	SU0011921	S00017719	Pair:Pair 2 | Timepoint:T0 | Treatment response:No	
SUBJECT_SAMPLE_FACTORS           	SU0011921	S00017720	Pair:Pair 2 | Timepoint:T2 | Treatment response:No	
SUBJECT_SAMPLE_FACTORS           	SU0011922	S00017721	Pair:Pair 2 | Timepoint:T0 | Treatment response:Yes	
SUBJECT_SAMPLE_FACTORS           	SU0011922	S00017722	Pair:Pair 2 | Timepoint:T2 | Treatment response:Yes	
SUBJECT_SAMPLE_FACTORS           	SU0011923	S00017723	Pair:Pair 3 | Timepoint:T0 | Treatment response:No	
SUBJECT_SAMPLE_FACTORS           	SU0011923	S00017724	Pair:Pair 3 | Timepoint:T2 | Treatment response:No	
SUBJECT_SAMPLE_FACTORS           	SU0011924	S00017725	Pair:Pair 3 | Timepoint:T0 | Treatment response:Yes	
SUBJECT_SAMPLE_FACTORS           	SU0011924	S00017726	Pair:Pair 3 | Timepoint:T2 | Treatment response:Yes	
SUBJECT_SAMPLE_FACTORS           	SU0011925	S00017727	Pair:Pair 4 | Timepoint:T0 | Treatment response:No	
SUBJECT_SAMPLE_FACTORS           	SU0011925	S00017728	Pair:Pair 4 | Timepoint:T2 | Treatment response:No	
SUBJECT_SAMPLE_FACTORS           	SU0011926	S00017729	Pair:Pair 4 | Timepoint:T0 | Treatment response:Yes	
SUBJECT_SAMPLE_FACTORS           	SU0011926	S00017730	Pair:Pair 4 | Timepoint:T2 | Treatment response:Yes	
SUBJECT_SAMPLE_FACTORS           	SU0011927	S00017731	Pair:Pair 5 | Timepoint:T0 | Treatment response:No	
SUBJECT_SAMPLE_FACTORS           	SU0011927	S00017732	Pair:Pair 5 | Timepoint:T2 | Treatment response:No	
SUBJECT_SAMPLE_FACTORS           	SU0011928	S00017733	Pair:Pair 5 | Timepoint:T0 | Treatment response:Yes	
SUBJECT_SAMPLE_FACTORS           	SU0011928	S00017734	Pair:Pair 5 | Timepoint:T2 | Treatment response:Yes	
SUBJECT_SAMPLE_FACTORS           	SU0011929	S00017735	Pair:Pair 6 | Timepoint:T0 | Treatment response:No	
SUBJECT_SAMPLE_FACTORS           	SU0011929	S00017736	Pair:Pair 6 | Timepoint:T2 | Treatment response:No	
SUBJECT_SAMPLE_FACTORS           	SU0011930	S00017737	Pair:Pair 6 | Timepoint:T0 | Treatment response:Yes	
SUBJECT_SAMPLE_FACTORS           	SU0011930	S00017738	Pair:Pair 6 | Timepoint:T2 | Treatment response:Yes	
SUBJECT_SAMPLE_FACTORS           	SU0011931	S00017739	Pair:Pair 7 | Timepoint:T0 | Treatment response:No	
SUBJECT_SAMPLE_FACTORS           	SU0011931	S00017740	Pair:Pair 7 | Timepoint:T2 | Treatment response:No	
SUBJECT_SAMPLE_FACTORS           	SU0011932	S00017741	Pair:Pair 7 | Timepoint:T0 | Treatment response:Yes	
SUBJECT_SAMPLE_FACTORS           	SU0011932	S00017742	Pair:Pair 7 | Timepoint:T2 | Treatment response:Yes	
SUBJECT_SAMPLE_FACTORS           	SU0011933	S00017743	Pair:Pair 8 | Timepoint:T0 | Treatment response:No	
SUBJECT_SAMPLE_FACTORS           	SU0011933	S00017744	Pair:Pair 8 | Timepoint:T2 | Treatment response:No	
SUBJECT_SAMPLE_FACTORS           	SU0011934	S00017745	Pair:Pair 8 | Timepoint:T0 | Treatment response:Yes	
SUBJECT_SAMPLE_FACTORS           	SU0011934	S00017746	Pair:Pair 8 | Timepoint:T2 | Treatment response:Yes	
SUBJECT_SAMPLE_FACTORS           	SU9999996	S00020147	Pair:Pooled | Timepoint:Pooled | Treatment response:Pooled	
#COLLECTION
CO:COLLECTION_SUMMARY             	-
#TREATMENT
TR:TREATMENT_SUMMARY              	-
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY             	-
SP:SAMPLEPREP_PROTOCOL_FILENAME   	A003 - Untargeted Metabolomics.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Agilent
CH:COLUMN_NAME                   	Waters Acquity HSS T3 (50 x 2.1mm, 1.8um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:ANALYSIS_PROTOCOL_FILE        	A003 - Untargeted Metabolomics.pdf
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Agilent 6530 QTOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	peak area
MS_METABOLITE_DATA_START
Samples	S00017715	S00017716	S00017717	S00017718	S00017719	S00017720	S00017721	S00017722	S00017723	S00017724	S00017725	S00017726	S00017727	S00017728	S00017729	S00017730	S00017731	S00017732	S00017733	S00017734	S00017735	S00017736	S00017737	S00017738	S00017739	S00017740	S00017741	S00017742	S00017743	S00017744	S00017745	S00017746
Factors	Pair:Pair 1 | Timepoint:T0 | Treatment response:No	Pair:Pair 1 | Timepoint:T2 | Treatment response:No	Pair:Pair 1 | Timepoint:T0 | Treatment response:Yes	Pair:Pair 1 | Timepoint:T2 | Treatment response:Yes	Pair:Pair 2 | Timepoint:T0 | Treatment response:No	Pair:Pair 2 | Timepoint:T2 | Treatment response:No	Pair:Pair 2 | Timepoint:T0 | Treatment response:Yes	Pair:Pair 2 | Timepoint:T2 | Treatment response:Yes	Pair:Pair 3 | Timepoint:T0 | Treatment response:No	Pair:Pair 3 | Timepoint:T2 | Treatment response:No	Pair:Pair 3 | Timepoint:T0 | Treatment response:Yes	Pair:Pair 3 | Timepoint:T2 | Treatment response:Yes	Pair:Pair 4 | Timepoint:T0 | Treatment response:No	Pair:Pair 4 | Timepoint:T2 | Treatment response:No	Pair:Pair 4 | Timepoint:T0 | Treatment response:Yes	Pair:Pair 4 | Timepoint:T2 | Treatment response:Yes	Pair:Pair 5 | Timepoint:T0 | Treatment response:No	Pair:Pair 5 | Timepoint:T2 | Treatment response:No	Pair:Pair 5 | Timepoint:T0 | Treatment response:Yes	Pair:Pair 5 | Timepoint:T2 | Treatment response:Yes	Pair:Pair 6 | Timepoint:T0 | Treatment response:No	Pair:Pair 6 | Timepoint:T2 | Treatment response:No	Pair:Pair 6 | Timepoint:T0 | Treatment response:Yes	Pair:Pair 6 | Timepoint:T2 | Treatment response:Yes	Pair:Pair 7 | Timepoint:T0 | Treatment response:No	Pair:Pair 7 | Timepoint:T2 | Treatment response:No	Pair:Pair 7 | Timepoint:T0 | Treatment response:Yes	Pair:Pair 7 | Timepoint:T2 | Treatment response:Yes	Pair:Pair 8 | Timepoint:T0 | Treatment response:No	Pair:Pair 8 | Timepoint:T2 | Treatment response:No	Pair:Pair 8 | Timepoint:T0 | Treatment response:Yes	Pair:Pair 8 | Timepoint:T2 | Treatment response:Yes
(-)-COTININE (CAS# 486-56-6); (M+H)+				286354				590970	285702	847844					270132	153884		130658	365639	580650					681443	550324		117259				
(2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M+H)+			15397																													
(S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M+H)+	4626	2547				1641	1782			10603	5257	4432			4319											1651	2770		2846	1533		
1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+	41515	34322	54454	48195								41122		40781		37043	37992	43474					32769		36222				44953	47446		38139
1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+	93125	31820	102591	98168	69279	75026	63754	65735	60018	59637	79551	63137	62337	59759	64404	63069	47994	70585	53185	72463	64078	69904	70898	66033	61711	62227	97972	104237	102211	97291	83982	69499
1-METHYLNICOTINAMIDE (CAS# ); M+							2128	4263											2440		1997					4937		1700	1105			
1-METHYLURIC ACID (CAS# 708-79-2); (M+H)+			8043						6236		10972							7485		15426				10291		26494		17872	26132	14449		
1-METHYLXANTHINE (CAS# 6136-37-4); (M+H)+	1556220	759426	1542525	2120954	1696790	1762947	1459027	1385723	1494303	1246163	1675710	1471851	1493603	1578996	1652131	1409950	1094681	1656306	952550	1257029	1409228	1662465	1194953	1282492	1422503	947976	1616503	1492059	1586821	1327953	1629607	1187095
1-METHYLXANTHINE (CAS# 6136-37-4); (M+NA)+	15512	5758	4763	21180	17121	17563				2345	17628							14279				13126		2108				13783		5875	13112	
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+	122695	124153	190577	213995	62348	92269	35931	37937	120401	121327	162722	267101	98602	54721	81383	69051	69434	101151	21585	75656	60860	25243	94456	76844	127286	34251	759244	795496	142071	138626	425143	1885602
11-DEOXYCORTISOL (CAS# 152-58-9); (M+NA)+	1984		3520	1884	3181	5339	3274			2332		2148	3236	2470			1235	3497			3417	3830			3186		1069		5073	7738	1824	
16:0 LYSO PC (CAS# 17364-16-8); (M+H)+	380267	1099251	815381	862443	1416233	1029846	1243284	772654	1687121	1949476	2931498	2473536	1060942	1171807	1158515	1505874	1537381	2289088	572856	1914819	1105294	756738	2822020	2324289	1772860	358648	1020940	2151694	736279	484876	1081140	1333499
16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+	1269178	3196590	2486320	2604221	3952743	3050276	3600672	2415298	4629138	5236851	7055951	6249908	3163014	3488745	3425955	4228346	4321490	5905036	1870097	5132135	3306417	2380873	6822000	5913869	4822142	1238196	2955743	5402341	2340295	1628500	3283990	3966757
16:0-18:0 PC (CAS# 59403-51-9); (M+H)+	16534	37917	57503	26625	51776	25396	16453	16458	39612	56802	109613	72927	21370	23350	37685	60884	22474	50830	4596	60891	53089	13796	63840	48077	73350	8510	16581	69899	25318	14162	17534	33539
16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+			159565					65331										122136	31412			58483	3598	114504				2558	1249			1404
18:0 LYSO-PE (CAS# 69747-55-3); (2M+H)+						2760																										1387
18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+	23082	30225	37881	26852	23502	15980	15393	18080	18905	30743	45899	28526	19656	15693	25187	23773	16975	31845	5084	31812	19496	11332	39298	35030	30619	6676	13786	39510	24027	17882	22288	17516
18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+	35102	56196	66950	43972	37896	23506		28788	32220	60581	93826	52822	27775		41879	43254	29903	58765	10582	61492	30224	16364	72498	72221	55024		29996	81283	42367	28760	29119	33923
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+	14079	7026	8720	4105	8129	3492	6206	10991		6669	11452	13504	16997	8469	9015	11545	9285	12415	7975	6899	4733	6490	3284	7203	4518		9909	13873	3823	6863	11409	7734
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+NA)+	70868	25074	43304		51891	49606		51528		18422	28574	34708	23369	49810	38529	31831			18647	30583	33835			10002					25049	28344	39014	38545
2-HYDROXYBUTYRATE (CAS# ); (M+NA)+			3415									4771					7016				3837	1661	6612	11962			18023					
2-METHYLMALEATE (CAS# 498-23-7); (M+H)+								2027				4087			4311	6969						4383		5003		7087						7840
2-OXOBUTANOATE (CAS# 600-18-0); (M+H)+			1207							2912			1655			2288		2234		1561			1584	2071						1499		
20:0 LYSO PC (CAS# 108341-80-6); (M+H)+		2159					4156								2382		1401	6848		9874				3904				9607		7361		
20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+		23526		18394	56628	62899	45102		82677	56470	81590	77047	39337			55998		77933	7929	86193	45076	33145	35143	35174	80498		61064	81535	119381	95338	13768	49661
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA)+			2505	2794	4027	4003		1931	2629	1910	5492	4425			2912	2705	1938	3085		2214	2040	3713	2484	2909	2301		3124	3912			3930	
3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O]	5085	7640	23589				7382			9330	12332							17439			8358			20104	11271	11969	26754		17085	13115		
3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+H)+[-H2O]	2622			1248			3033						3525		3056														8697	4455		
3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+NA)+						1158														1270												
3-HYDROXYANTHRANILATE (CAS# 548-93-6); (M+H)+	1356	1692							1720													1395			2695	6946		10526	5613	4263		
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O]	7638	5023	33282		8407	6193	10058		27288	35477	32281	2192	13383	9359			11048	13150	12963	20753	11132	303769	9827	8518	16533	18253	21828	30831	23903	17857	20854	26174
3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M+H)+	21574					16183					15805												1038	1342								
3-METHOXY-4-HYDROXYMANDELATE (CAS# 55-10-7); (M+NA)+				1668																	2886		1994			1644	2165	1211		2630	1894	
3-METHOXYTYROSINE (CAS# 4214-13-5); (M+H)+	22010	8132	29889	35337	18772	15677	27237	29497	14312	20515	22616	27686	18771	18069	18072	25846	12546	14367	12479	21952	17967	20351	11946	11606	15869		30098	23934	21584	17584	22894	20605
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+	1652				1658		1527	2934					2083		3749	2909				2402			1820			1462	6043		2555		2254	
3BETA-HYDROXYANDROST-5-EN-17-ONE (CAS# 53-43-0); (M+H)+														1183							2589	2884		6181								
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+	36599			54993			29945	29195	27520	33942	46226		30813			41712	38118	57028		37294		33870	39320	65571	36864	39597	101685	83177			49727	
4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M+H)+							17019			68491		89573		87357		13400	55868							145117						54648		
4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M+NA)+							4535			15667		19449		16722			11672							29808						14453		
4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4); (M+H)+[-H2O]	27284	16492	28520	27557	44421	32283					66055		31409	44107	42818	50075	28110	47968	49485	33299	44503	46915	13438	13595	30883	48385	31113		75968	45934	34087	52316
4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+	2481	8651	563175		5693	25226	614648						41519		513821	614024			40428	36131		5370	495978	497048				37614	6376	577547		
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+														1245	5666	14064										11200	7035	5864				
4-PYRIDOXATE (CAS# 82-82-6); (M+H)+		4537		24835	31421	59555			24142	22128									17357										170217	165956	23337	
4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M+H)+	6085	2635		6512					4680	7352	4408	15759		10810	6789		12207			5409	4324						5890			6058		
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+	14505	6549	10837	16407	13437	13338	14646	12048	8913	15441	17104	10821	13918	14612	13243	13960	13438	19049	4636	18469	11970	14896	14230	12981	18899	6301	24673	24115	13343	8163	12683	15478
5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+	2481	8651	563175		5693	25226	614648						41519		513821	614024			40428	36131		5370	495978	497048				37614	6376	577547		
5-AMINOLEVULINATE (CAS# 106-60-5); (M+NA)+																										2154						
5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+	186043	202335	4095027	4800562	4977866	5522263	5087524	4666650	392884	180117	6506443	6618337	175367	6581340	5244457	5463934	158065	5352374	4258099	4457586	115906	193539	5689808	6174940	56160	3255866	114215	4837299	5857672	196789	184137	4627460
5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M+H)+									1147045	153915																						
5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M+NA)+									534661	84369																						
5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+			2698	1074						1019				1261													4127					
5-OXOPROLINE (CAS# 4042-36-8); (M+H)+	579620	722281	594643	646168	593496	735588	664798	713070	522494	639848	571705	592545	680986	717281	573667	551531	537588	625031	723496	721018	592952	531555	946116	891990	519678	662519	792987	884448	688377	752286	734256	651067
5-VALEROLACTONE (CAS# 542-28-9); (M+H)+										3850	5848			1042	2984		2957															
5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O]	355753	396759	438981	388003	461649	337944	318586	249305	447016	472024	549065	548495	372698	299130	398005	447366	339133	407791	172436	527896	501764	306417	418071	389422	425012	193111	300180	397903	376160	376860	258170	341595
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+	1652				1658		1527	2934					2083		3749	2909				2402			1820			1462	6043		2555		2254	
ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+H)+							2158252		5287	6228839	7254	5598348	8272	6367880	3348	2531518	3474284	77822						6421482	3065	8945				4510634	2176	
ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+NA)+	2954				4655	2631	888521	2371	2581	2339668	2856	2100167	3781	2333313		1054525	1328040	27921		2618		3981	1314	2217625			11873	13046		1631693	7681	14137
ACETOACETATE (CAS# 541-50-4); (M+H)+	1732							2763			3113	1898				3536	3326		2798		4904			2294	3029							
ACETYLCHOLINE (CAS# 51-84-3); M+													2713																			
ADENOSINE (CAS# 58-61-7); (M+H)+	14079	5765	8720	4105	8129	3492	6206	10991		6669	11452	13504	16997	8469	9015	11545	9285	12415	7975	6899	4733	6490	3284	7203	4518		9909	13873	3253	6863	11409	7734
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+	10425	12580	13204		7916			12942	104071	10321	13716	10265		8469	20129	16387	13855	31710	51404			6570		15140			13663	27670		15967	54710	11987
ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M+H)+[-H2O]																											18531	7482				
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+				11193	12096		11661	7151	12592	9796	18442	3814		11331			18497	20536	9583		16796		17655	17157	17019	3233	19565	3110	21285	22031		19273
ALPHA-TOCOPHEROL (CAS# 59-02-9); (M+H)+	48378	42861	44434	47558	35493	72659	59124		1306	60207	30585	27600	54493	42706	43828	39500	45871	38357		66399	35271	34583	50328	46491	47759	2200	69619	43155	68307	93520	20679	62136
AZELAIC ACID (CAS# 123-99-9); (M+NA)+	12359	9490	15650	16789	4629	20177	19687	18428	17962	9697	16249	21016	11677	24600	43169	16112		12310	8237	19568		14219		13025	15597	13651	26673	17309	19872	11583	21911	18150
BETA-ALANINE (CAS# 107-95-9); (M+H)+				3484	4157	8101		4046	21280		8610	8752	20400	7913	8710	9271	13439	14309		10506					10102	9668	33669	17225			21041	21238
BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M+NA)+				2090			4506						19084			4300			1958	1491	1846									8208		
BETA-MALTOSE (CAS# 69-79-4); (M+NA)+	2545	2230	3855	2658	2430	1418	2035	2781	3557	5632	10154	2528	9199	1528	6452	5118	2075	7555		3535	1354	2305		4450		3184	4828	9540		4764	5059	2981
BETAINE (CAS# 107-43-7); (M+H)+	186043	202335	4095027	4735878	4977866	103968	50259	4666650	392884	165394	6506443	6618337	163945	53507	67954	5463934	145406	5352374	4258436	43702	115808	193369	5689900	6163172	50248	123395	103857	81426	90156	196789	184137	40669
BETAINE (CAS# 107-43-7); (M+NA)+	12545	16538	11678	7442	3916	11707	7707	4753	10777	14256	9411	8566		6637	6886	20776	8411	9968	11714	6756	8943	12675		8848	10634	6690	11624	10202	7664	12777	10433	2977
BILIVERDIN (CAS# 114-25-0); (M+H)+	15020	2462	21212	22947	9645	16407	14862	28510	11767	6137	11354	13929	17797	15330	12124	12238	5862	12077	6540	10631	20310	15844	7585	24277	25171	39799	33590	12181	29091	15405	14261	11843
BILIVERDIN (CAS# 114-25-0); (M+NA)+			3255	2789		2157	2050	3074	1006			2054	2314	1828	1618	1535					2594	1556		2420	3541	4787	3877	1377	3129	1973	1175	1071
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+H)+	5023	4020	6167	2749	4351	4591	2641		3171	3875	9029	4100	3084		3749	3181	1906	3236		6664	4895	2019	5606	5613	5210		3727		7121	5477	3163	2417
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+	338190	127426	560490	205618	151209	142346	82136	74604	112276	110078	473823	209516	145575	178737	121731	138677	81525	123735	65577	309808	254420	78547	352807	343034	182977	90522	142572	301422	369247	441685	145853	179692
BUTYRYLCARNITINE (*) (CAS# 25576-40-3); (M+H)+	30724	17312	23610	39530	61519	90518	54838	151756	62144	70887	86647	66018	85340	536224	52649	85100	62919	76926	96617	104614	341638	274191	37725	66223	40781	50948	74453	55544	134602	12533	66782	47236
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+H)+																					1025			1038		4425	7481	7928				
CAFFEINE (CAS# 58-08-2); (M+H)+	394194	199526	1408583	1094952	6056116	5364520	1730		46046		2110233	197687		39006	42684	40984	486846	1700651	74548	81407	343558	954239	5419	302903		80078	27628	702146	299720	218691		50375
CAFFEINE (CAS# 58-08-2); (M+NA)+				1544	16955																	2990										
CARNITINE (CAS# 541-15-1); (M+H)+	1836265	2329654	4915166	4386433	1273471	1218495	2186374	1372653	1946256	2551638	1516993	2240168	1349814	856754	1620048		387670		1844676	1376094	1143024	1597820	1468109	3692053	1140544	1057723	788906	1045041	720699	1089827	1428372	1668291
CARNOSINE (CAS# 305-84-0); (M+H)+						21461							11928		17913					26691	19381										12530	
CARNOSINE (CAS# 305-84-0); (M+NA)+		2545														1782	2640			1172	2041	1778			1009	2964		1252				
CELLOBIOSE (CAS# 528-50-7); (M+NA)+	2545	2230	3855	2658	2430	1418	2035	2781	3557	5632	10154	2528	9199	1859	6452	5118	2075	7117		3535	1354	2305		4450		3184	4828	9540		4764	5059	2981
CHOLATE (CAS# 81-25-4); (M+NA)+		24837	1843		5672			5167		110560	13466	12978	33247	156816	4303		2940	139938				98383	2062					8315	2605	2443	11065	7310
CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O]	355753	396759	438981	388092	461649	337632	318586	249305	447016	472024	549065	548495	372698	299130	398005	447366	339133	407354	172436	525220	501764	306417	418071	389422	421493	193111	300180	397903	376160	376860	258170	341595
CHOLINE (CAS# 62-49-7); M+	12150	5838	37068	12086	8925	9007	9480	10106	6934	8856	7462	21834	7041	9447	9009	7769	4957	9902		6772	4224	6352	17829	16430	7166	8164	5765	14742	14541	22370	8501	5519
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+	24043	7732	14840	14804	13803		11503	18885	12352	13055	19339	8572	8822	12383	13503	1896	4884	13310	2955	10967	8924	11320	17465	19404		7154	12164	20219	17846	36856	15191	13237
CIS-VACCENIC ACID (CAS# 506-17-2); (M+H)+	18207	9898	13297	15383	12632	12705	9707	4838	14065	10914	15568	19352	12900	10820	14152	13203	14952	17435	5129	13281	11873	9142	9439	7630	16357	9968	23198	8174	18864	16438	12061	12870
CIS-VACCENIC ACID (CAS# 506-17-2); (M+K)+	5552		5321			4177			5503	2146			3839			5097	3500				4593	3268					9911		7881		3829	
CIS-ZEATIN (CAS# 1637-39-4); (M+H)+	1336463	778973	1858906	1678909	1630622	1786019	1609960	1734358	1825761	1810453	1742676	1834706	1777399	1795056	1736855	1730372	1512408	1839652	1203468	1804476	1677848	1723035	1715118	1679078	1717308	1064194	1692595	1836891	1767266	2008896	1837170	1947775
CITRATE (CAS# 77-92-9); (M+NA)+	150945	89378	140921	182386	203949	219190	186795	195403	151950	282417	166051	237737	176661	166626	151951	148169	298361	279788	149729	335829	108299	189087	180908	133489	128926	208799	436307	213346	321382	334468	211586	151294
CITRULLINE (CAS# 372-75-8); (M+H)+				9181			11629	5125		10437		6063	3805				4399	5649					8122	10872			4633			4172	3205	
CITRULLINE (CAS# 372-75-8); (M+NA)+						2646		1408		6518					1236							1077	3491				7194			4713	1010	2871
CORTICOSTERONE (CAS# 50-22-6); (M+NA)+	1984		3530	1884	3186	5225	3234			2332		2127	3255	2484			1248	3583			3417	3104			3920		1089		5108	7693	1839	
CORTISOL (CAS# 50-23-7); (M+H)+	26814	13176	27532	21075	19588	27430	27339	24250	14546	25505	8899	21584	31183	22012	3885	18772	23762	60125	10781	19663	19619	27173	25825	31672	29606	17939	50355	27383	31774	35347	36462	23664
CORTISOL (CAS# 50-23-7); (M+NA)+	107930	55479	110344	83729	78696	117708	114446	102226	59278	104878	36305	86346	125884	100368	54613	78761	96916	238835	49736	77274	82789	119098	109686	130348	121990	77287	203889	115113	133309	148686	157286	109368
CORTISONE (CAS# 53-06-5); (M+H)+	3619	1789	2783	3053	3314	3914	5251	6154	2457	3921	2809	5298	4651	4901		4266	4232	7161	1895	4750	2686	4126	4590	4847	4304	1355	5552	5958	4168	3453	6290	5462
CORTISONE (CAS# 53-06-5); (M+NA)+	7943	3770	5616	6695	7536	7634	11884	11876	6095	8594	4497	9858	10009	8776	10761	8741	10061	16250	3956	9460	6060	6688	8431	9065	11406	6130	13205	12151	10198	10594	13296	12255
CREATININE (CAS# 60-27-5); (M+H)+						18223	28792	21405	22327				27886	9903	28712			33549		22598						26686		25486	7235	31483	27899	8757
CREATININE (CAS# 60-27-5); (M+NA)+							12758		15557	14485			14341		11389					4959							18242					11866
CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+NA)+											2771						5459		9169					1197	6637	1593						
CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+H)+							1584											2310			1312									1913	1723	
CYSTATHIONINE (CAS# 56-88-2); (M+H)+[-H2O]	4088		2577	1320	5494					17506			2717	1317	3133			1523				12495					10587					
CYSTINE (CAS# 56-89-3); (M+H)+	3917		8202	15190				3012																		14511				18132		
CYSTINE (CAS# 56-89-3); (M+NA)+					2035					2018			1209		1127			8984			2006		2307	10688	1093			4289	2849	2463		
D-ORNITHINE (CAS# 348-66-3); (M+H)+	7486	9588	7698	8477	10535	10775	9043	8347	16012	11716	9646	10745	8791	13186	11821	8618	9009	14890	11830	12554	8766	11797	16608	22072	11160	10901	11913	13180	12656	12910	12318	9845
D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O]	2545	2230		2658	2430	1033	2035	2781		5632	10154		9199		6452	4516	1268	6623				1616				3184						2981
DEBRISOQUIN (CAS# 581-88-4); (M+H)+	3773		1912	2844	3091	3424	2410	2746	2824	3181	2312	2646	2366	2107	2551	2979	2820	3714	1094	3407	1926	2655			2824	2171		2417	2694	1923	1506	2150
DECANOATE (CAS# 334-48-5); (2M+NA)+			8537	4990	7662					4804			10744	4014	7099			3510	3218	5987			5462	4056	4545		4114	11013			5931	17383
DECANOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+	5078	19958		16696	39570	63053	62690	53653	46365	31204	78499	59752	46566	48035	45019	99434	72257	76920	26850	67389	52344	45380	22897	61485	105498	25555	138960	24095	12453		45927	34759
DECENOYLCARNITINE (*) (CAS# 98930-66-6); (M+H)+	15980	12972	7736	17188	18762	39638	51689	35355	24532	23395	30655	29132	33765	33797	30061	73347	32025	32004	25942	39511	34713	31426	8367	20045	35974	15107	57311	13001	33337	16233	21784	20680
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+	19999	29995		18428	68487	28360	47976	21735	32624	42822	2670		34092	4049	27503		24402	69051				95943	31324	19903	27422	47702	3190	45860		20795	84118	58708
DESMOSTEROL (CAS# 313-04-2); (M+H)+[-H2O]	1521	3306	40143	21273	11144	1186					8617	6473									10312	10277	6772	2255	1024			1179	1925	1199		
DIPHENHYDRAMINE (CAS# 147-24-0); (M+H)+																							69419	60483								
DODECENOYLCARNITINE (*) (CAS# 000-00-0); M+	10113	9105	4272	2346	8858	13753	4547	4603	6474	5411	4304	16378	6755	4732	5146	12857		4355	3590	6139	6588	5167	1484	8646	17577	3139	12335	1672	3761	1565	3423	2352
DODECENOYLCARNITINE (*) II (CAS# 000-00-0); M+	10113	9105	4272	2346	8858	13807	4547	9861	6474	11917	12719	11247	6755	4732	7435	12857			4430	6139	6588	9013	1484	8646	17577	3139	7595	10723	3761	1565	3423	3151
EDTA (CAS# 60-00-4); (M+H)+	30200000	24700000	61400000	64200000	62500000	62100000	66900000	63500000	64600000	30900000	31900000	32700000	67600000	30400000	31200000	32400000		30900000	68100000	61900000	69100000	76200000	28100000	31000000	76000000	70400000	57800000	27200000	65500000	54300000	30300000	30800000
EDTA (CAS# 60-00-4); (M+NA)+		3204360	1103204			2240658	2099433	2020126		1787325	3890667		3368556	2114289	1983997	2168556	2884359	1233778	1654919	1890471	1221866	2270637	1579341	1960513	2199874	892416	2143408		2681740	1698828	1277773	1844701
EICOSATRIENOYLCARNITINE (*) (CAS# 000-00-0); M+	1968	4139	1471	5281	5942	6482	5376			4930	14786	15310	6760	7627	6381	8938	7274	11300		9603	8955	4780	8839	11499	7569		6396	5789	3369		5481	
ELAIDIC ACID (CAS# 112-79-8); (M+H)+	18207	9898	13297	15383	12632	12705	9707	4838	14065	10914	15568	19352	15178	10820	14152	13203	14952	17435	5129	13281	11524	9142	9439	7630	16357	9968	23198	8174	18738	16438	12061	12870
ELAIDIC ACID (CAS# 112-79-8); (M+NA)+	21205	3860	17828	12323	4276	5002	3612	10583	4679	2963	14958	5850	13012	11977	12125	12661	6078	18407	2103	11667	4798	4089	3121		16248	3708	11024	17248	8168	13744		4338
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+H)+	90392	37442	86742	89022	84725	85967	85897	83146	83518	85205	88530	87488	82876		80044	78151	64109	82472	52902	82575	82318	81016	79352	71651	76906	59793	89375	86307	83434	80984	85925	75646
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+NA)+	1122205	547906	1085239	1106006	1102525	1102150	1114342	1096934	1081036	1116889	1133245	1135033	1082826	1135707	1057926	1052174	844321	1098307	769343	1114666	1081283	1099272	987959	999263	1016257	829843	1120448	1141855	1086694	1112236	1114458	1066059
EPINEPHRINE (CAS# 51-43-4); (M+H)+[-H2O]					5000														40194	20983					23270	21152						
ESTRONE (CAS# 53-16-7); (M+H)+					1396		2806		3034			2715	1624	2374		2081		2055			1714	3139			1904			2211	4680		1604	
ETHANOLAMINE (CAS# 141-43-5); (M+NA)+	6562						2584				6835						1331		3053				2449					2971				2346
ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M+H)+	5103	5646		3512			2287					5710	4088			1496	5059	3679							1442							
ETHYLMALONIC ACID (CAS# 601-75-2); (M+NA)+																			5198		11085			4179	8780	6461			78537			4500
FERULATE (CAS# 1135-24-6); (M+H)+	1440					1092							2414													5219		3394		1204		
FLUCYTOSINE (CAS# 2022-85-7); (M+H)+		5325											7454		13280				19517	13170			21202		12265	10439	9463	20674			8796	20797
FRUCTOSE (CAS# 57-48-7); (M+NA)+	1441696	412599	1254573	1334051	701351	129071		740797	759033		1296864	1516891	667135	98061	210201	476065	532671	1493900	278974	698357	482851	670084	986960		422323	606240	1086294	799682	724811	208123	74899	883224
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+[-H2O]				2542	6432	2721	2509				4547	5821	6164	1126		2644	3448	2934	5344	6075	5410	2730	6203	4010		5850	8069		9599	3091	5360	6626
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+				11193	12096		11661	7151	12592	9796	18442	3814		11331			18497	20536	9583		16796		17655	17157	17019	3233	19565	3110	21285	22031		19273
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+	5156		5024	3554	4988	5264	4837	4902	5726	4742	4818	4785	4932	4513	3354	4964	4189	4889	3302	5121	6037	5144	5179	4020	6037	3504	6348	5324	5082	4992	3794	5671
GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O]	2545	2230		2658	2430	1418	2035	2781		5632	10154		7863		6452	5118		7555				2305				3184						2981
GLUCOSE (CAS# 50-99-7); (M+NA)+	1441696	412599	1254573	1334051	701351	660756		740797	759033		1296864	1516891	667135	681758	429918	476065	532671	1493900	278974	698357	482851	670084	986960		422323	606240	1086294	799682	724811	935053	1069709	883224
GLUTAMATE (CAS# 56-86-0); (M+H)+	8322	2479	5482			1038	2901	3232	2463		23456	11087		1300		6647		6725				1587	4379	10776			3904	2383		1180		2457
GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O]	18000	26533	89027	112915	118100	18077	18273	12791	131449	115278	146582		18423	13961	18982	23493	22236	70942	16899	17575	19471	86658	134962	25481	68998	19984	58723	13347	10417	15313	92969	7905
GLUTARYLCARNITINE (*) (CAS# 102636-82-8); (M+H)+	21132	65901	44918	27823	120771	102050	111373	129014	147635	101082	135073	154833	139552	174011	115126	136652	64848	677597	52265	91001	109740	102700	283939	223486	89244	13491	161189	146185	34068	78754	210949	133938
GLYCINE (CAS# 56-40-6); (M+H)+																							14550	21922			26547					
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+				1979	14625	5240	1669		5066	1072			3812			5409	2407	3783	2651	1852		3730	1655	6222	2166	5532	3871	3395			7226	6330
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+[-H2O]	4411	6526	7994	35008	21002	44627	9798	2634	27365		11199	14819	24043	13477	3155	42857	5698	11065	2749	8192		16194	4541	24397	3277	7127	20250	15376	4363	4633	5930	9926
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+	17135	25906	29002	137721	74649	166369	35318	9884	117043	29651	47907	58940	94265	57682	8723	156834	17280	44046	9992	30366	3548	69134	16472	97238	4424	25712	75798	61207	21864	17543	22708	28234
GLYCOCHOLATE (CAS# 475-31-0); (M+H)+					1145	4166			2596		3222	3072	1152			4884		1786	1377					4946		1798		5378				
GLYCOCHOLATE (CAS# 475-31-0); (M+H)+[-H2O]	1787	1144		2612	6326	8455			5239		6748	6065	3428			10195	2855	5886	3217	4953		2595		8688	1487	5978	7130	10976			4241	1558
GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+					3548		1740						3319																	1213	2017	2775
GUANINE (CAS# 73-40-5); (M+H)+			75932			80050				83948	75386			106479	95039	68068		95406	63974	58945				81055	93077	64996		75830	63269	62420		
HEXANOYLCARNITINE (*) (CAS# 66279-77-4); M+		5533		4639	10104	12895	16977	10982	8455	12715	21366	22110	24080	21195	18412	34980	21846	23757	8929	22366	15045	14529	6844	13840	16955	3094	42066	7120	4287		14879	14818
HIPPURATE (CAS# 495-69-2); (M+H)+	26202	17686	111503				31986	14466	87742	115596	103218		44752	30670			36898	46123	38624	67706	35999	999065	34473			56993	69212	102878	74804	61382	66472	88608
HIPPURATE (CAS# 495-69-2); (M+NA)+	50125	33210	194344		49842	35251	60093		166592	213791	175628		87866	57106			66956	85508	68808	126254	68094	1976855	62773	57945	96446	102383	132866	195529	151721		122465	161528
HOMOCYSTINE (CAS# 462-10-2); (M+H)+														1064													3238					
HOMOSERINE (CAS# 672-15-1); (M+NA)+							1958																	3353				1610				
HYPOXANTHINE (CAS# 68-94-0); (M+H)+	273595	186091	270051	317694	180096	342111	357949	164907	535037	290964	236035	465817	158283	288101	384886	214265	266883	214060	330161	295070	185888	409178	332876	556601	184805	244392	446436	289579	277412	222466	337328	354586
IBUPROFEN (CAS# 15687-27-1); (M+NA)+			48796					161508																118175			80306					
IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+H)+[-H2O]			84417			5273		876378	29885	4007	3096			5983	2317		4489	1896				4449	12923	266545			2181347					
IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+NA)+			431678	2194			6615	5319961	138228	12756	11744	2778	5898	6534			20654	2257					62172	1571693			13000000					
INDOLE-3-ACETATE (CAS# 87-51-4); (M+H)+	35405			43387	90313	104395	62244	42763		44821		36442	53715	53155		57958						107665			40610	51739		46417	82035	64469	95460	
INDOLE-3-ACETATE (CAS# 87-51-4); (M+NA)+	14016	6486	13608	18071	36912	40539	25436	18297	8905	17917	9196	14912	22788	19926	8058	24819	12370	7179	9965	16942	13063	43360	13364	11447	15853	22941	12417	18770	42006	27403	40837	19736
ISO-BUTYRYLCARNITINE (*) (CAS# 25576-40-3); (M+H)+	30724	17312	23610	32248	91515	90518	141859	151756	62144	70887	86647	44049	181342	536224	55387	64823	93051	68252	96617	104614	341638	274191	32117	57212	93262	50948	74453	53675	134602	12533	66782	140083
ISOLEUCINE (CAS# 73-32-5); (M+H)+	10100000	6045327	8345167	10200000	9203110	28900000	9291627	9043491	26600000	6873460	9857668	10400000	31400000	35500000	31300000	30400000	7394029	32100000	5191303	7307927	8968879	29800000	32300000	35400000	24600000	5960481	26300000	28800000	32500000	28100000	33700000	27300000
ISOLEUCINE (CAS# 73-32-5); (M+NA)+		6622	23753			32994	31867		26414	21155							30508		17386	24071				69889							40575	
ISOVALERYLCARNITINE (*) (CAS# 31023-24-2); (M+H)+	92664	38158	52979	62374	114440	134451	233661	78261	92023	116919	183827	160137	277691	431015	297121	315965	147726	94265	120191	236749	135680	156399	171712	202363	46826	17523	122451	53324	157013	48642	182604	151692
KYNURENIC ACID (CAS# 492-27-3); (M+H)+	10617	5582	13032	13845	18084	25066	13613	17195			9313	10150	13157	16519	10441	13953	9043	10690	10363	11902	12482		6536	12602	7653	9379	22068	9284	20053	17388	18998	12517
KYNURENINE (CAS# 343-65-7); (M+H)+	415462	233262	577126	608078	450172	507413	352929	353320	347939	281773	446566	518038	385397	389868	437070	476481	308854	375615	250245	349856	350091	388138	236526	310159	329894	264649	430323	509843	465946	350911	495338	323494
KYNURENINE (CAS# 343-65-7); (M+NA)+	10441	5284	18201	15240	14902	13963	7935	8105	6655		9987		7737	2382	11065	7833		7695	6099	8492	7034	9894			6712	7489	11330	14906	12498	4841	9651	7222
L-ARGININE (CAS# 74-79-3); (M+H)+	15581	29604	16509	37336	16710	14295	19950	25414	24056	18141	21800	19476	19517	14200	19782		28631		19652	11009	17271	12906	15455	22919		24329	18924	20304	11484	9474	18707	21235
L-ARGININE (CAS# 74-79-3); (M+NA)+	8408	7076	10110	12518	10952	11030	11133	13682	13764	12702	11268	10471	12058	9286	11465	12140	11254	12628	8751	10322	9246	7528	8854	10704		9812	13706	11573	5585	7929	11618	12485
L-HISTIDINE (CAS# 71-00-1); (M+H)+	52975	18315	19992	47380	57319	54837	34692	14837	128368	61571	36243	64610	33139			25560	13430	35089	209185	129909	10446	37660	41052	25189			265541	81808	35612		32057	33143
L-HISTIDINE (CAS# 71-00-1); (M+NA)+	4956	6468				5253	4084		5702	5678	4958	6753		4545		3815	6279	8060	6650	4971		4344	4286		5119	4619	4693	4514			3297	3835
L-ORNITHINE (CAS# 70-26-8); (M+H)+	7486	9588	7698	8477	10535	10775	9043	8347	16012	11716	9646	10015	8791	13186	11821	7714	9009	14890	11830	11450	8766	11797	16608	22072	11160	9634	11913	13180	12656	12910	12318	9845
LACTOSE (CAS# 63-42-3); (M+NA)+	2545	2230	3855	2658	2430	1418	2035	2781	3557	5632	10154	2528	9199	1859	6452	5118	2075	7117		3535	1354	2305		4450		3184	4828	9540		4764	4371	2981
LANOSTEROL (CAS# 79-63-0); (M+NA)+		3804			2951	2184	2274						2470						2248		1389	1688			1466						2492	1998
LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+		5554		6155	15065	21853	16859	14197	9846	7403	21956	20172	10472	11190	12444	22940	22791	26493	6463	16520	16177	11835	8401	22049	23077	5259	23734	5040	3623		10346	8995
LEUCINE (CAS# 328-39-2); (M+H)+	19800000	12800000	17300000	19700000	20200000	28900000	20900000	19400000	26600000	15700000	22800000	23100000	31400000	35500000	31300000	30400000	17000000	32100000	14100000	17000000	20800000	29800000	32300000	35400000	24600000	12500000	26300000	28800000	32500000	28100000	33700000	27300000
LEUCINE (CAS# 328-39-2); (M+NA)+		19578	23753	29005		32994	31924		26414	21155							30508		17386	24071				69889							40575	
LINOLEOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+	2411	8315	1683	17543	23820	32162	29228	18384	32378	20498	33535	65798	32730	53760	25985	38120	27072	40480	30367	60249	28555	30331	19680	27893	21957	5151	29272	15400	12459		24020	29401
LUMICHROME (CAS# 1086-80-2); (M+NA)+	3499			3294		5709																								8874	1033	
LYSINE (CAS# 56-87-1); (M+H)+	40528	40553	28613	33928	29512	29395	31080	36202	29885	24125	35439	36627	37459	44140	38782	33966	41932	37917	34958	34777	36469	31624	28840	42600	41042	35492	39112	38955	36863	34271	48360	41154
LYSINE (CAS# 56-87-1); (M+NA)+	8322	7161	6850	7757	6575			8476		5142	6877	9381	6664			7102	8500	9146						8786						7857	9337	
MALTOSE (CAS# 69-79-4); (M+NA)+	2545	1682	3855	2658	2430	1418	2035	2781	3557	5632	10154	2528	9199	1859	6452	5118	2075	7555		3535	1354			4450		3184	4828	9540		4764	5059	2981
MELIBIOSE (CAS# 585-99-9); (M+NA)+	2545	2230	3855	2658	2430	1418	2035	2781	3557	5632	10154	2528	9199	1354	6452	5118	2075	7555		3535	1354	2305		4450		3184	4828	9540		4764	4193	2981
METHIONINE (CAS# 63-68-3); (M+H)+	1966392	1203267	1860926	2229545	2429860	2216947	2144107	2319267	2058066	2067913	1902551	1953158	2127534	2710392	2306475	1604231	1746062	2344968	1466075	1526871	2177674	1749555	1980045	2101113	2253242	1561770	1748217	1963492	1676390	1668411	2029006	1528221
METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+H)+		1369	1395	2348	4588	4186		1882		2572		2479	3699	3187		2853				2111	2048	8143	1618		3691				2117			2158
METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+NA)+	4530		7551	8897	16651	17301	14627		5696	11661	9433	9761	16141	11505	3813	11040	7248	5082	6616	9254	9416	32162	9107	13178	13095	8713	12079	10006	7170	2189	19540	9907
METHYL JASMONATE (CAS# 1211-29-6); (M+H)+			13200		9142	7921			4895	12683					8784	8086			5881					7124						10615		
METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+	41653	35076	38635	39385	41214	38820	35887	39005	43307	36304	37986	40310	41826	37668	32941	40326	37693	34903	38190	36117	41119	37571	36589	36445	35943	43118	33757	33611	36891	39693	41284	34458
MEVALONIC ACID (CAS# 674-26-0); (M+NA)+					3225	2097										1509				5587			5733		3295	1864		3686	1168			
MYO-INOSITOL (CAS# 87-89-8); (M+NA)+	1441696	412599	1247360	1334051	147612	129071		740797	759033		1296864	1516891	217948	98061	210201	476065	532671	1493900	278974	698357	164360	213171	256958		422323	606240	1086294	799682	724811	208123	265449	883224
MYRISTOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+		3269		4012	7965	8962	6671	6326	5154	4984	16501	16155	4995	6125	6768	9753	12284	16188	4731	8920	7491	6299	8560	11601	9663	3218	10157	3964	1547		6466	6476
N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+	3055	4810		4813			45484	6660			19435		6709	13709	8129		3697		9740	8802	10074	16527	2884		10924	8332	93650	12234	7954	3688	4397	
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+					1214									1105										2941					4994		1048	
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+NA)+																							1043						5826	1078		
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+	5637		8141	4903			4672	4909	6207	6567		2447		4173	2676	4674	1060	1917	2275	3400	3683	3441	2748	2203	2782	2596	7100	6169	8929		5236	3975
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+	10618	2479	7307			2171	4244	4416	3625		2913	2393		2679		1606		8831				3265	6162	13583			5383	4855	2030	1993	1926	4994
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O]	22301	73593	89027	404277	598041	109080	478569	532077	135549	115278	146582	535639	22340	115375	18982	23493	25085	126231	39005	17575	23509	93123	141911	32367	74495	19984	112092	95732	92265	99539	92969	96310
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+															25971				8783													11113
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+	34086	19187	42872		29171	41436	26444	27968	48878	52144	29606				33721	29250	29814		30635	39808		30903	20982		28528	29893	58565	35629	52634	42378	27864	28628
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+									1424														1114	2361					16004			
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+																													13612			
N-ACETYLGLYCINE (CAS# 543-24-8); (M+H)+																											5727					
N-ACETYLGLYCINE (CAS# 543-24-8); (M+NA)+															2133								23893				36796					
N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+		3833									6508		9971		3364				3392		19765		2410	7629								
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+	4289				2547	2668	2585			2685	2402	2994	4245	3349	2414	4472	1637	2903	2280	3180		1292	2669	4458	2886	3598	2226		3162	3248	2264	3938
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+							1466											1725		1916	2128		1563		1458	2203			2267			
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+	10618	2479	7307			2171	4244	4416	3625		22820	13517		2679		9695		8831	1124			3265	6162	13583			5383	4855	2030	1993	1926	4994
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O]		5514	40392			15083		21507	27686	4810	8672		19517	9098	27998	47948	8496		8950	15344		5600	36225	37806	19932	13459	13065	17343	11604	16257	25871	
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+		6833	14038	25916	29664	60617	20531		25370	21066		7302							19127					32141	26254	62755	28249	25063			22975	18409
NAPROXEN (CAS# 22204-53-1); (M+H)+						1600							21459																			
NICOTINAMIDE (CAS# 98-92-0); (M+H)+	61748	49804	48842	22662			37371	82271		35080	112120	59071			99834	107082	94088	125962	83885	36840	43114	40002			37683	112323		74840		37077		48110
NONANOATE (CAS# 112-05-0); (M+NA)+	2585		2881				1716	1991		3333	3349							2343			2973	2991	2354	3814	4161			3001	3726	6723		
NORADRENALINE (CAS# 51-41-2); (M+H)+	1801	1255					2590	3171	3221				1481	3694	2697			1213		7054				3930		4756	3288			3188		4016
NORLEUCINE (CAS# 327-57-1); (M+H)+	19800000	12800000	17300000	19700000	20200000	28900000	20900000	19400000	26600000	15700000	22800000	23100000	31400000	35500000	31300000	30400000	17000000	32100000	14100000	17000000	20800000	29800000	32300000	35400000	24600000	12500000	26300000	28800000	32500000	28100000	33700000	27300000
NORMETANEPHRINE (CAS# 97-31-4); (M+H)+[-H2O]	344321	442236	384532	431666	353165	432428	309743	477527	400319	443632	490689	545522	342965	503602	422809	433321	526050	371447	37774	505340	399490	385300	230132	284330	472831	376471	401599	274777	460594	103278	362386	508628
NORVALINE (CAS# 6600-40-4); (M+H)+	5354161	6246067	4095027	4822562	4977866	5522263	5242189	4848533	4787434	3872102	6506443	6618337	5851594	6579894	5250901	5480026	5137979	5352374	4261093	4473356	6093030	5661191	5710564	6461679	4231730	2697742	4452236	4856102	5870226	5444821	6001961	4629534
NORVALINE (CAS# 6600-40-4); M+[-CO2H]	3060807	3858928	2281285	2698309	2554669	2845570	2962858	2698438	2623237	2056069	3708919	3554038	3176625	3601677	3022668	2900217	2980256	2987601	2248344	2477835	3414915	3033745	3062060	3449651	2451699	1971584	2425259	2777598	3233213	2805430	3283921	2482823
O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+																							68573									
OCTANOYLCARNITINE (*) (CAS# 38263-56-8); (M+H)+	4074	13183		11688	23219	42174	48193	34711	35858	26427	54833	44950	39656	39730	34882	82059	49811	52478	26869	51548	41914	35832	16882	41491	74639	15545	124295	16909	9279		34620	28852
OCTENOYLCARNITINE (*) (CAS# 000-00-0); M+	2047	13642		21061	28551	16950	78577	44747	27904	38251	38757	78663	56938	58045	29500	74015	50199	34003	90609	13335	36959	43470	6053	14791	7040	7756	32273	13336	2346		19867	53150
OLEIC ACID (CAS# 112-80-1); (M+H)+	3609		2391	2149		2460			1629			1662	2178	3335	4201				1914	2222	2848		2206			1949		2124				
OLEIC ACID (CAS# 112-80-1); (M+NA)+	30884	19830	17654	24579	15010	22211	21509	22182	17850	19845	21427	20887	21420	12576	13177	15671	21583	20522	12258	17183	21777	17945	3119	12280	34121	15878	17092	17170	19516	15597	18962	20637
OLEOYLCARNITINE (*) (CAS# 13962-05-5); (M+H)+	15244	24269	10683	42389	49139	56308	35024	33912	71816	44121	92092	180875	56517	64923	47169	57928	58885	104410	34520	106577	67809	58294	46172	60131	61838	21456	96784	32197	47424	2078	46311	52700
OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M+H)+[-H2O]												8550																				
OMEPRAZOLE (CAS# 73590-58-6); (M+H)+									569746	6572																						
OMEPRAZOLE SULFONE (CAS# 88546-55-8); (M+H)+									1147045	153915																						
OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+		6351	2185			1185			8425						4907	2676			8756						1579	7938			3867	2480		
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (2M+H)+										122184		566041		71169		2337	534775							285095						28479		
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M+H)+							100250			479049		844181		383690		107758	751260	21081						660023						253682		
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M+NA)+							239012			1421673	1919	3236990		840081		247334	2706888	46889						2155025		3510				748873		
PALATINOSE (CAS# 343336-76-5); (M+NA)+	2545	2230	3855	2658	2430	1418	2035	2781	3557	5632	10154	2528	9199	1859	6452	5118	2075	7555		3535	1354	2305		4450		3184	4828	9540		4764	4240	2981
PALMITOLEYLCARNITINE (*) (CAS# 000-00-0); M+		2764		5029	5773	10217	5244	6085	10179	6839	17273	27642	8557	6018	6644	12317	18361	24418	6740	11837	6844	7298	6096	10300	13203	4464	20205		3345		5456	5823
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+	12308	26234	11317	30883	38370	40442	32548	22334	35628	31329	86378	92470	38921	41706	35459	50848	40341	67165	20779	57733	51847	29207	50475	56895	44819	14191	36034	28920	21318	3336	30148	36788
PANTOTHENATE (CAS# 79-83-4); (M+H)+		15849	41300	42683	28063	35491	32417		45716		27748	26413	27534	24922	26591	30522	35533	37775	32724	39500	19750			17097	72074	63999		25995	86380	76690	58494	
PANTOTHENATE (CAS# 79-83-4); (M+NA)+	37560	12834	34117	37592	28331	31824	27255	15347	39486	20491	25312	22365	24524	20781	23610	24662	29247	34284	25017	35002	18559	14786	24372	14393	63944	51250	21981	25027	78114	62217	48519	33022
PARAXANTHINE (CAS# 611-59-6); (M+H)+	115184	22107	166109	158918	432547	298396			105269	87563	288904	56006		122588	18797	89698	90120	168882	36812	54683	100013	243246		3934172		2851620	51397	114765	501708	92694		66262
PARAXANTHINE (CAS# 611-59-6); (M+NA)+	69141	13672	112946	85825	247992	172667	34215	19891	40475	34133	190518	75395	21409	19783	46359	74752	73225	95268	30515	30478	70521	145979		1270437	27674	1082725	33808	82527	77905	216002	68117	28171
PHENYLALANINE (CAS# 63-91-2); (M+H)+	344321	57228	55746	431666	353165		339397	17093	52999	443632	65051	148427	33248	35704	26357	39918	46527	371447	37774	52762	399490	41507	87378	318290	22752	376471	401599	301311	27914	103278	48800	46232
PHENYLHYDRAZINE (CAS# 100-63-0); (M+H)+	2456						1360			11248		1682	2383	1571		2690	8736	5703		6314	4007									3558		
PIPECOLATE (CAS# 535-75-1); (M+H)+	450939	414230	769425	494456	342814	383063		562171	552665		607256	690297		715581			684714	748245	942141	982167			573614	589014				1079125	642393	607559	662867	645822
PIPECOLATE (CAS# 535-75-1); (M+NA)+	1843	1660	2415		1294	4544		6519	1328	3853	1959	2509	1355	7324		4316		1380	3291	2117		1932		2053			1853	2453	4300			1730
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+H)+							192502						73336	186935	170793				173050						188597	135831	162464	144021		67907	138869	212685
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+NA)+	2814						1301	2575																2013			3059	1716	1566	1230		
PROLINE (CAS# 147-85-3); (M+H)+	1220636	1590612	1833721	1838686	830981	1755324	2392335	1125240	1435336	1653749	2048329	2005878	1225044	1561035	2163723	1647525	1328680	2551901	1896079	2118350	1605734	1374509	2527463	2877273	1385526	1006446	1718643	1832097	1501311	1602366	1649769	1540783
PROLINE (CAS# 147-85-3); (M+NA)+	31459	31609	51327	37500	43155	43591	46380	55893	39589		69312	48339	27155	35252	45346	31922	27888	51671	73020	48428	48018	48119	56319	52356	46282	102912	54893	187791	86737	105409	42402	34088
PROPIONYLCARNITINE (*) (CAS# 17298-37-2); (M+H)+		12946		1860	38388	35031	83462	40001	64790	66245	80438	79240	88222	143529	73043	194141	125771		127899	62054	42548	54784	31065	84214	48270		31797	26040			63970	71388
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+					4916	4532			2962			4325			3208	2863			3770							7386	6331		8551	4826		6964
PURINE (CAS# 120-73-0); (M+H)+	161815	52945		25984	138071	33849	38407	14086		108393	6057			47997	11017	32477	36056	32400	7060			46294		150630	25741	135150	3328			102051	113380	17291
PURINE (CAS# 120-73-0); (M+NA)+								5312						6304													8681					11211
PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O]			3545									7775			2436	2694									1412							
QUINOLIN-2-OL (CAS# 59-31-4); (M+H)+			3371	4217	2311	1641	2673	1675	3150		1403		2550	3729	1838	1966	2837		2450			2308	1771	1532		2525	1212	3919	6593	3789		1705
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+	3577	9444	7555	5066	5871	3113	2140	4119	2807	5342	9571	8304	3621	4250	5737	3783	3950	4382		4567		4035	6581	4632	4159	2369	3621	18961	3552	3422	10909	30486
RAFFINOSE (CAS# 512-69-6); (M+NA)+	2388	2343	3222		2471		1164	6227		2102	8482	1080	6236		10253	8310	1802	13572			1498	1430		6486		3037	4693	11749		1667		2979
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+	6509		7295	8807	7155	9366	5673	5187	12975	5178	9529	10330	4875	10508	3488	4659	5305	7630	7333	4971	4893	6766	4571	6337	5247	9744	8730	7733	6552	3933	12941	6486
SALICYLURIC ACID (CAS# 487-54-7); (M+NA)+																		1127											7368			
SARCOSINE (CAS# 107-97-1); (M+H)+				3484	4157	8101		4046	21280		8610	8752	20400	7913	8710	9271	13439	14309		10506					10102	9668	33669	17225			21041	21238
SERINE (CAS# 56-45-1); (M+H)+	8405	4942	6864	7649	9909		9605	9761	8224	8245	7527	9249		11071	8442	7257	6402	9841	1759	7080	9359		5535		9676	6414	4743	6404	6593	6367		5803
SEROTONIN (CAS# 50-67-9); (M+H)+				286354				588348	285702	847844					270132	153884		130658	363502	580650					681443	550324		117259				
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+	3134698	951013	725681	501333	2037607	1885544	2077459	2344261	1750881	1689917	2128350	1691321	75077	1516399	949136	463964	229906	154447	128879	132319	119592	286768	2692678	2291296	487264	866977	1473064	2524766	2299830	254740	1650189	1567491
SPERMIDINE (CAS# 124-20-9); (M+H)+	26668	11484	22147	11857	33789	19900	17350	27090	56868	14028	40281	41717	20753	28487	33194	27813	20726	35787	39826	16588	35758	27631	20560	21415	27594	78140	46148	68456	12130	23693	64401	25660
SPERMINE (CAS# 71-44-3); (M+H)+	6881	2630	5790	1406	5321		3635	4860	14407	3369	11365	9210	3723	6671	7326	5438	3891	9264	3932	2517	1666	3997	3564	5468	4037	8389	10320	18082	3009	7251	12770	4777
SPHINGANINE (CAS# 764-22-7); (M+H)+	5362	6650	7589	3882	1304		2468	3896	3366	8362	12410	8940	3279		8320	9113	6316	15579		5203	4095	3457	1133	5192	4505	2451	6515	5529	2272	3909	2518	4019
SPHINGANINE (CAS# 764-22-7); (M+NA)+	3344	4007	6507	3097	3585	1400	1973	2559	2308	6432	9506	7785	2698		6492	7421	5725	13354		4965		2746			4463	2480		4906				3622
SPHINGOSINE (CAS# 123-78-4); (M+H)+	11499	14288	17761	8188	9469	5152	4855	7907	7890	14683	24167	20623	7261	7696	20563	21781	15756	36499	2792	11689	11202	8473	6526	12986	10611	6591	11758	16496	5541	9166	8820	10968
SPHINGOSINE (CAS# 123-78-4); (M+H)+[-H2O]	3154	4022	5511	2819	2320			1686	1722	4916	7605	4950	2418	1688	5728	7308	4343	10030		4317	3205	2676	1831	3676	2980	1718		4501		3321	2151	2785
SPHINGOSINE (CAS# 123-78-4); (M+NA)+		13938	19202		9696			7330	7104	16624	25654	20809		7839	21726	24796	18279	38563		14458	11171			14764				15720	5274	10646	9213	12212
STEAROYLCARNITINE (*) (CAS# 1976-27-8); (M+H)+	11144	13346	12982	17308	21538	16937	14387	12332	18685	16438	28325	24718	20253	20539	19113	19806	11317	18202	12254	32098	24145	15784	24605	30132	20369	11899	19297	18619	24023	7555	14886	17644
SUBERIC ACID (CAS# 505-48-6); (M+NA)+	4962		5029	4624	5100	6799	6271	2790	4090	1761	2933	4827	4349		12300		3378	3820		5396		4307	5038	4595	1155		9162	1763			5084	4732
SUCROSE (CAS# 57-50-1); (M+NA)+	2545	2230	3855	2658	2430	1418	2035	2781	3557	5632	10154	2528	7863	1159	6452	5118	2075	7555		3535	1354	2305		4450		3184	3061	9540		4764	3692	2101
TAURINE (CAS# 107-35-7); (M+NA)+				1457				1266		1408						1531	1042							1673		1154		2101		1790	1196	
TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+NA)+				2260																												
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+					6111					1245						2602		3178							1590							2161
TERBINAFINE (CAS# 91161-71-6); (M+H)+																					86914	47536										
TETRADECADIENOYLCARNITINE (*) (CAS# 000-00-0); M+		1983		2563	6463	11360	11491	5717	6683	4256	7826	10271	9308	9506	6751	18258	14140	18006	4249	8390	9919	8186	1462	6237	9376		13459	2101			4094	3949
TETRADECENOYLCARNITINE (*) (CAS# 000-00-0); M+		3352		3979	10422	21233	13670	11322	12318	7845	17870	24810	14556	12884	10919	25842	29508	38988	5576	16370	16836	15992	2999	12798	19822	3811	37874	3971	3930		8067	7332
THEOBROMINE (CAS# 83-67-0); (M+H)+	1367382	445636	871532	569871	6136618	2903354	115581	136674	170772	444576	1551100	314115		25020	29961	19346	67333	112019	193653	446220	109504	313486	34367		76018	458110	436872	1786186	445911	341928	136999	247187
THEOBROMINE (CAS# 83-67-0); (M+NA)+	81614	8008	110245	24322	93331	55952	30283	7008	7295	34869	37370	35295	80858	23774	30856	24491	26346	7315	25469	46136	32652	81200			6701	35499	19843	64622	42093	65372		11724
THEOPHYLLINE (CAS# 58-55-9); (M+H)+	115184	72649	166109	158918	432547	298349			105269	87563	293184	156970		122588	121303	89698	216604	168882	179292	281664	507876	243246		3934172		2851620	51397	114765	501708	93872		66262
THEOPHYLLINE (CAS# 58-55-9); (M+NA)+	72046	13672	112946	85825	247992	172691	34215	19891	42470	34133	191799	35644	12240	23714	25336	73260	64878	108414	28162	37118	64558	145788		1270437		1082725	33808	84127	77905	77086	14032	74828
THREONINE (CAS# 72-19-5); (M+H)+[-H2O]	41515	34322	40567	48195					45428		44464	41122		40781		37043	37992	43474		31259		39741	32769		36222				44953	47446	30368	38139
THROMBOXANE B2 (CAS# 54397-85-2); (M+H)+[-H2O]					4916	4532			2962			4325			3208	2863			3770							3697	6331		8551	4826		6964
THYROXINE (CAS# 51-48-9); (M+H)+	8297		8789	9496	6308	9640	8379	8137	10371	9694	8251	7571	9854	9653	11143	9638	6907	9659	3884	7672	8337	12393	3563	5490	8642	9302	15441	14506	6937	5799	8264	7016
TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+	2481	8651	563175		5693	25226	614648						41519		513821	614024			40428	36131		5370	495978	497048				37614	6376	577547		
TRYPTOPHAN (CAS# 73-22-3); (M+H)+	9824902	4956596	7159216	9329570	9726383	10700000	9198470	7560048	10300000	8997582	8926864	9896400	10100000	11800000	10800000	8421013	7230176	10100000	5044539	8173920	7279755	8834693	7695656	8249054	8656428	6347698	5952472	9330969	10200000	8174558	9448497	7527533
TRYPTOPHAN (CAS# 73-22-3); (M+NA)+	640555	300202	456915	459102	754182	693776	528210	457351	600375	539720	568521	592816	589244	667425	619499	504401	431485	599703	300097	493165	420141	493883	465854	521624	501222	376045	363326	590392	595575	476660	520047	406059
TYROSINE (CAS# 60-18-4); (M+H)+			8113949				6530359	7394994		7529252			6924026	6871724	7969552	7576400	5699149	8929320	4045443	5457904	7334578		5319463	7415750	8068919	5482680	6814660	6256778	6470382	5732450	8858012	5867571
TYROSINE (CAS# 60-18-4); (M+NA)+			30509		38000	15526	26130			31247	41568		25759	28683		28156	23274		17287	22345	29781	28934	24301	30569			31023	30455	30258		36293	24549
URATE (CAS# 69-93-2); (M+H)+	5193025	3529590	3213210	3527732	2775791	3057188	2695833	2707058	2087810	2524198	3637756	4058745	3106263	3329852	2870665	2805327	3068926	3080201	1998483	3023444	3160716	3126381	2017323	2133750	2203828	2450552	2683425	2926555	2802138	2338804	3339028	3321975
URIDINE (CAS# 58-96-8); (M+H)+	23086	9102	22247	20605	32306	40748	25379	21365	8186	11544	27791	21977	22829	13654	18215	21354	23577	24797	18268	31021	18632	13212	11804	10828	14794	11256	22668	36715	27724	25007	24765	22686
URIDINE (CAS# 58-96-8); (M+NA)+	8747	6783		10117		31845	11554				15732	9143						13806	19950	12510	5765	6089		21713	8404	5376	24764			25550		11389
UROCANATE (CAS# 104-98-3); (M+H)+	15472				20391	23228	31297		21978	13896	15950	11733		26415	8898			23297	7929	22881		15056			11097	10312		9140	14939	29058		5742
URSODIOL (CAS# 128-13-2); (M+NA)+	19999	29995		2461	68487	28360	47976	21735	32624	42997	2670		34092	4049	27503		24402	69051				95943	31324	19903	27422	47702	3190	45860		20795	84118	58708
VALINE (CAS# 72-18-4); (M+H)+	5354161	6246067	4095027	4822562	4977866	5522263	5242189	4848305	4787434	3873584	6506443	6618337	5851594	6592420	5247323	5480026	5137946	5352374	4255609	4329039	6092764	5661198	5710602	6461534	4231730	2697742	4447436	4856315	5873730	5445213	6001961	4629458
VALINE (CAS# 72-18-4); (M+NA)+	10690	16538	11678	7608		11707	8641	4753	10777	14256	8678	8566	10959	6637	6893	20776	8411	10252	11714	6756	8943	12675		8848	10634	11819	11624	7496	7664	12777	10433	2977
XANTHINE (CAS# 69-89-6); (M+H)+		14966				55511	51172	53560	32044						114001		62190	86158	40254	52222	50711									52370	1701	52134
XANTHOSINE (CAS# 146-80-5); (M+H)+			1089	1881			2323		1113		1367				3616	1347					2449	1312		1602	1827	1265	1979		1419			1618
XANTHURENIC ACID (CAS# 59-00-7); (M+H)+						4833	3620	5952					3620	4949	9189	7413							3722		1596	1292	2868		2179		4972	3143
ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+	1336463	778973	1858906	1678909	1630622	1786019	1609960	1734358	1825761	1810453	1742676	1834706	1777399	1795056	1736855	1730372	1512408	1839652	1203661	1804476	1677848	1723035	1715118	1679078	1717308	1067115	1692047	1836891	1767266	2008896	1837170	1947775
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)+	176.094	1.659		854019
(2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M+H)+	125.023	1.007		339
(S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M+H)+	198.0633	0.825		440473
1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+	101.0468	0.979		5460234
1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+	281.1126	2.998		27476
1-METHYLNICOTINAMIDE (CAS# ); M+	137.0704	0.559		457
1-METHYLURIC ACID (CAS# 708-79-2); (M+H)+	182.0439	2.203		69726
1-METHYLXANTHINE (CAS# 6136-37-4); (M+H)+	166.0487	2.523		80220
1-METHYLXANTHINE (CAS# 6136-37-4); (M+NA)+	166.0506	2.507		80220
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+	356.2935	22.682		5283468
11-DEOXYCORTISOL (CAS# 152-58-9); (M+NA)+	346.213	15.462		440707
16:0 LYSO PC (CAS# 17364-16-8); (M+H)+	495.3336	22.227		460602
16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+	495.334	22.227		460602
16:0-18:0 PC (CAS# 59403-51-9); (M+H)+	761.5937	25.244		18631368
16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+	761.6001	25.407		18631368
18:0 LYSO-PE (CAS# 69747-55-3); (2M+H)+	481.3181	22.871		9547068
18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+	481.3175	22.631		9547068
18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+	481.3198	22.63		9547068
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+	267.0961	1.765		187790
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+NA)+	164.0697	0.693		439268
2-HYDROXYBUTYRATE (CAS# ); (M+NA)+	104.0472	1.529		11266
2-METHYLMALEATE (CAS# 498-23-7); (M+H)+	130.0268	2.624		643798
2-OXOBUTANOATE (CAS# 600-18-0); (M+H)+	102.0314	0.617		58
20:0 LYSO PC (CAS# 108341-80-6); (M+H)+	551.3901	22.961		24779473
20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+	551.3974	22.881		24779473
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA)+	182.0576	3.856		9378
3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O]	103.0635	1.844		64956
3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+H)+[-H2O]	172.0359	1.063		439774
3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+NA)+	172.0389	1.258		439774
3-HYDROXYANTHRANILATE (CAS# 548-93-6); (M+H)+	153.0427	2.894		86
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O]	122.037	4.87		101
3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M+H)+	152.0466	8.787		12122
3-METHOXY-4-HYDROXYMANDELATE (CAS# 55-10-7); (M+NA)+	198.0516	1.829		736172
3-METHOXYTYROSINE (CAS# 4214-13-5); (M+H)+	211.0841	1.99		9307
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+	160.073	5.736		12292
3BETA-HYDROXYANDROST-5-EN-17-ONE (CAS# 53-43-0); (M+H)+	288.2069	17.299		5881
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+	145.073	1.843		18189
4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M+H)+	231.0198	2.455		83939
4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M+NA)+	231.0203	2.456		83939
4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4); (M+H)+[-H2O]	184.073	2.614		688030
4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+	131.0595	0.696		440015
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+	130.0639	4.687		70
4-PYRIDOXATE (CAS# 82-82-6); (M+H)+	183.052	1.896		6723
4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M+H)+	173.0473	2.175		10243
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+	297.0904	4.432		439176
5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+	131.0595	0.696		137
5-AMINOLEVULINATE (CAS# 106-60-5); (M+NA)+	131.0582	0.652		137
5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+	117.079	0.783		138
5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M+H)+	361.1105	12.245		119560
5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M+NA)+	361.1104	12.252		119560
5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+	191.0586	4.291		1826
5-OXOPROLINE (CAS# 4042-36-8); (M+H)+	129.0425	1.207		7405
5-VALEROLACTONE (CAS# 542-28-9); (M+H)+	100.0526	2.121		10953
5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O]	386.3552	24.539		65728
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+	160.073	5.736		385
ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+H)+	151.0635	3.096		1983
ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+NA)+	151.0635	3.038		1983
ACETOACETATE (CAS# 541-50-4); (M+H)+	102.0315	2.621		96
ACETYLCHOLINE (CAS# 51-84-3); M+	146.1169	3.818		187
ADENOSINE (CAS# 58-61-7); (M+H)+	267.0961	1.765		60961
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+	347.0609	0.936		6083
ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M+H)+[-H2O]	146.0203	0.898		51
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+	278.2222	22.781		5280934
ALPHA-TOCOPHEROL (CAS# 59-02-9); (M+H)+	430.3775	24.47		14985
AZELAIC ACID (CAS# 123-99-9); (M+NA)+	188.1058	10.817		2266
BETA-ALANINE (CAS# 107-95-9); (M+H)+	89.0474	0.663		239
BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M+NA)+	240.1225	0.81		112072
BETA-MALTOSE (CAS# 69-79-4); (M+NA)+	342.115	0.665		439186
BETAINE (CAS# 107-43-7); (M+H)+	117.079	0.73		247
BETAINE (CAS# 107-43-7); (M+NA)+	117.0784	0.553		247
BILIVERDIN (CAS# 114-25-0); (M+H)+	582.2475	18.376		5280353
BILIVERDIN (CAS# 114-25-0); (M+NA)+	582.2511	18.377		5280353
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+H)+	390.2795	23.066		8343
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+	390.2777	23.064		8343
BUTYRYLCARNITINE (*) (CAS# 25576-40-3); (M+H)+	231.1468	2.845		213144
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+H)+	643.5061	23.04		46891735
CAFFEINE (CAS# 58-08-2); (M+H)+	194.0809	5.902		2519
CAFFEINE (CAS# 58-08-2); (M+NA)+	194.0814	5.911		2519
CARNITINE (CAS# 541-15-1); (M+H)+	161.1042	0.634		10917
CARNOSINE (CAS# 305-84-0); (M+H)+	226.1081	0.637		439224
CARNOSINE (CAS# 305-84-0); (M+NA)+	226.1083	0.632		439224
CELLOBIOSE (CAS# 528-50-7); (M+NA)+	342.115	0.665		294
CHOLATE (CAS# 81-25-4); (M+NA)+	408.2889	20.394		221493
CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O]	386.3552	24.539		5997
CHOLINE (CAS# 62-49-7); M+	104.1072	0.614		305
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+	183.0661	0.712		1014
CIS-VACCENIC ACID (CAS# 506-17-2); (M+H)+	282.2559	22.896		5282761
CIS-VACCENIC ACID (CAS# 506-17-2); (M+K)+	282.2576	22.696		5282761
CIS-ZEATIN (CAS# 1637-39-4); (M+H)+	219.1126	3.815		688597
CITRATE (CAS# 77-92-9); (M+NA)+	192.0272	1.044		311
CITRULLINE (CAS# 372-75-8); (M+H)+	175.0948	0.638		9750
CITRULLINE (CAS# 372-75-8); (M+NA)+	175.0955	0.638		9750
CORTICOSTERONE (CAS# 50-22-6); (M+NA)+	346.213	15.45		5753
CORTISOL (CAS# 50-23-7); (M+H)+	362.2094	13.884		5754
CORTISOL (CAS# 50-23-7); (M+NA)+	362.2103	13.884		5754
CORTISONE (CAS# 53-06-5); (M+H)+	360.1924	13.451		222786
CORTISONE (CAS# 53-06-5); (M+NA)+	360.1952	13.438		222786
CREATININE (CAS# 60-27-5); (M+H)+	113.058	0.618		588
CREATININE (CAS# 60-27-5); (M+NA)+	113.058	0.662		588
CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+NA)+	114.0622	0.731		71309782
CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+H)+	114.0628	0.62		71309782
CYSTATHIONINE (CAS# 56-88-2); (M+H)+[-H2O]	222.0673	0.671		439258
CYSTINE (CAS# 56-89-3); (M+H)+	240.0244	0.792		6857538
CYSTINE (CAS# 56-89-3); (M+NA)+	240.0237	0.635		6857538
D-ORNITHINE (CAS# 348-66-3); (M+H)+	132.09	0.525		6262
D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O]	180.0628	0.666		90008
DEBRISOQUIN (CAS# 581-88-4); (M+H)+	175.1101	5.221		2966
DECANOATE (CAS# 334-48-5); (2M+NA)+	172.1461	22.774		2969
DECANOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+	315.2412	15.041		11953821
DECENOYLCARNITINE (*) (CAS# 98930-66-6); (M+H)+	313.2252	13.712		57357170
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+	392.2919	21.699		222528
DESMOSTEROL (CAS# 313-04-2); (M+H)+[-H2O]	384.3395	24.211		439577
DIPHENHYDRAMINE (CAS# 147-24-0); (M+H)+	255.1626	10.809		3100
DODECENOYLCARNITINE (*) (CAS# 000-00-0); M+	342.2617	16.449		53481671
DODECENOYLCARNITINE (*) II (CAS# 000-00-0); M+	342.2617	16.523		53481671
EDTA (CAS# 60-00-4); (M+H)+	292.0901	0.869		6049
EDTA (CAS# 60-00-4); (M+NA)+	292.0905	1.265		6049
EICOSATRIENOYLCARNITINE (*) (CAS# 000-00-0); M+	422.3249	21.039		87076458
ELAIDIC ACID (CAS# 112-79-8); (M+H)+	282.2559	22.896		637517
ELAIDIC ACID (CAS# 112-79-8); (M+NA)+	282.2552	22.799		637517
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+H)+	480.3452	19.847		115196
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+NA)+	480.3462	19.847		115196
EPINEPHRINE (CAS# 51-43-4); (M+H)+[-H2O]	183.0885	0.902		5816
ESTRONE (CAS# 53-16-7); (M+H)+	270.1603	16.393		5870
ETHANOLAMINE (CAS# 141-43-5); (M+NA)+	61.053	0.627		700
ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M+H)+	141.0179	1.014		1015
ETHYLMALONIC ACID (CAS# 601-75-2); (M+NA)+	132.043	3.048		11756
FERULATE (CAS# 1135-24-6); (M+H)+	194.0563	7.999		445858
FLUCYTOSINE (CAS# 2022-85-7); (M+H)+	129.0346	0.629		3366
FRUCTOSE (CAS# 57-48-7); (M+NA)+	180.0627	0.653		5984
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+[-H2O]	250.0616	0.992		123938
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+	278.2222	22.781		5280933
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+	346.1417	8.547		6466
GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O]	180.0628	0.666		5793
GLUCOSE (CAS# 50-99-7); (M+NA)+	180.0625	0.654		5793
GLUTAMATE (CAS# 56-86-0); (M+H)+	147.0537	0.631		33032
GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O]	147.0525	0.629		33032
GLUTARYLCARNITINE (*) (CAS# 102636-82-8); (M+H)+	275.137	1.941		53481622
GLYCINE (CAS# 56-40-6); (M+H)+	75.032	0.924		750
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+	449.3121	20.701		9548796
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+[-H2O]	449.3132	20.344		9548796
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+	449.3144	20.321		9548796
GLYCOCHOLATE (CAS# 475-31-0); (M+H)+	465.3068	18.945		10140
GLYCOCHOLATE (CAS# 475-31-0); (M+H)+[-H2O]	465.3056	18.92		10140
GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+	433.3169	21.67		115245
GUANINE (CAS# 73-40-5); (M+H)+	151.048	0.983		764
HEXANOYLCARNITINE (*) (CAS# 66279-77-4); M+	260.1863	6.901		3246939
HIPPURATE (CAS# 495-69-2); (M+H)+	179.059	4.868		464
HIPPURATE (CAS# 495-69-2); (M+NA)+	179.0587	4.869		464
HOMOCYSTINE (CAS# 462-10-2); (M+H)+	268.0555	0.702		10010
HOMOSERINE (CAS# 672-15-1); (M+NA)+	119.0576	0.619		12647
HYPOXANTHINE (CAS# 68-94-0); (M+H)+	136.0386	1.093		790
IBUPROFEN (CAS# 15687-27-1); (M+NA)+	206.1295	18.932		114864
IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+H)+[-H2O]	236.1027	13.028		10444113
IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+NA)+	236.1053	13.093		10444113
INDOLE-3-ACETATE (CAS# 87-51-4); (M+H)+	175.0648	8.472		802
INDOLE-3-ACETATE (CAS# 87-51-4); (M+NA)+	175.0638	8.474		802
ISO-BUTYRYLCARNITINE (*) (CAS# 25576-40-3); (M+H)+	231.1469	2.795		168379
ISOLEUCINE (CAS# 73-32-5); (M+H)+	131.0947	1.549		6306
ISOLEUCINE (CAS# 73-32-5); (M+NA)+	131.0938	1.596		6306
ISOVALERYLCARNITINE (*) (CAS# 31023-24-2); (M+H)+	245.1628	4.501		169235
KYNURENIC ACID (CAS# 492-27-3); (M+H)+	189.0436	4.994		3845
KYNURENINE (CAS# 343-65-7); (M+H)+	208.0848	2.186		161166
KYNURENINE (CAS# 343-65-7); (M+NA)+	208.0852	2.188		161166
L-ARGININE (CAS# 74-79-3); (M+H)+	174.1115	0.608		6322
L-ARGININE (CAS# 74-79-3); (M+NA)+	174.1118	0.59		6322
L-HISTIDINE (CAS# 71-00-1); (M+H)+	155.0686	0.779		6274
L-HISTIDINE (CAS# 71-00-1); (M+NA)+	155.0691	0.606		6274
L-ORNITHINE (CAS# 70-26-8); (M+H)+	132.09	0.525		6262
LACTOSE (CAS# 63-42-3); (M+NA)+	342.115	0.665		440995
LANOSTEROL (CAS# 79-63-0); (M+NA)+	426.3853	23.781		246983
LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+	343.2719	17.616		168381
LEUCINE (CAS# 328-39-2); (M+H)+	131.0947	1.6		6106
LEUCINE (CAS# 328-39-2); (M+NA)+	131.0938	1.603		6106
LINOLEOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+	423.3351	20.662		6450015
LUMICHROME (CAS# 1086-80-2); (M+NA)+	242.0819	10.943		5326566
LYSINE (CAS# 56-87-1); (M+H)+	146.1054	0.524		5962
LYSINE (CAS# 56-87-1); (M+NA)+	146.1045	0.544		5962
MALTOSE (CAS# 69-79-4); (M+NA)+	342.115	0.665		439186
MELIBIOSE (CAS# 585-99-9); (M+NA)+	342.115	0.665		440658
METHIONINE (CAS# 63-68-3); (M+H)+	149.0511	0.984		6137
METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+H)+	189.0786	11.745		74706
METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+NA)+	189.0792	11.744		74706
METHYL JASMONATE (CAS# 1211-29-6); (M+H)+	224.1391	16.024		5281929
METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+	224.1413	16.025		5281929
MEVALONIC ACID (CAS# 674-26-0); (M+NA)+	148.073	1.809		439230
MYO-INOSITOL (CAS# 87-89-8); (M+NA)+	180.0625	0.639		892
MYRISTOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+	371.3036	19.558		3413344
N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+	169.0838	0.629		64969
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+	246.1018	8.011		439917
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+NA)+	246.1007	8.005		439917
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+	191.0624	4.138		448580
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+	147.0521	0.653		65249
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O]	147.0528	0.718		65249
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+	131.0576	1.82		88064
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+	131.0579	1.527		88064
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+	173.1059	7.277		75619
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+	207.0906	7.8		74839
N-ACETYLGLYCINE (CAS# 543-24-8); (M+H)+	117.0417	1.003		1097
N-ACETYLGLYCINE (CAS# 543-24-8); (M+NA)+	117.0428	0.921		1097
N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+	188.1162	0.678		92907
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+	127.0987	8.018		13017
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+	127.0992	8.012		13017
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+	147.0537	0.632		4376
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O]	161.0678	2.007		439377
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+	161.0699	1.896		439377
NAPROXEN (CAS# 22204-53-1); (M+H)+	230.0941	15.836		156391
NICOTINAMIDE (CAS# 98-92-0); (M+H)+	122.0474	1.114		936
NONANOATE (CAS# 112-05-0); (M+NA)+	158.132	13.253		8158
NORADRENALINE (CAS# 51-41-2); (M+H)+	169.0742	0.657		951
NORLEUCINE (CAS# 327-57-1); (M+H)+	131.0947	1.6		21236
NORMETANEPHRINE (CAS# 97-31-4); (M+H)+[-H2O]	183.0885	2.654		688100
NORVALINE (CAS# 6600-40-4); (M+H)+	117.0791	0.877		65098
NORVALINE (CAS# 6600-40-4); M+[-CO2H]	117.0794	0.877		65098
O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+	219.0721	1.295		439406
OCTANOYLCARNITINE (*) (CAS# 38263-56-8); (M+H)+	287.2098	11.483		123701
OCTENOYLCARNITINE (*) (CAS# 000-00-0); M+	286.2021	9.396		71464472
OLEIC ACID (CAS# 112-80-1); (M+H)+	282.2552	22.49		445639
OLEIC ACID (CAS# 112-80-1); (M+NA)+	282.2548	22.568		445639
OLEOYLCARNITINE (*) (CAS# 13962-05-5); (M+H)+	425.3504	21.29		6441392
OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M+H)+[-H2O]	216.1726	16.623		79034
OMEPRAZOLE (CAS# 73590-58-6); (M+H)+	345.1151	11.017		4594
OMEPRAZOLE SULFONE (CAS# 88546-55-8); (M+H)+	361.1105	12.245		145900
OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+	289.127	0.984		7018721
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (2M+H)+	327.0952	2.252		83944
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M+H)+	327.0958	2.253		83944
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M+NA)+	327.0958	2.254		83944
PALATINOSE (CAS# 343336-76-5); (M+NA)+	342.115	0.665		439559
PALMITOLEYLCARNITINE (*) (CAS# 000-00-0); M+	398.326	20.121		71464547
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+	399.3354	21.037		11953816
PANTOTHENATE (CAS# 79-83-4); (M+H)+	219.1096	3.336		6613
PANTOTHENATE (CAS# 79-83-4); (M+NA)+	219.1106	3.337		6613
PARAXANTHINE (CAS# 611-59-6); (M+H)+	180.065	4.392		4687
PARAXANTHINE (CAS# 611-59-6); (M+NA)+	180.0647	4.424		4687
PHENYLALANINE (CAS# 63-91-2); (M+H)+	165.0781	2.537		6140
PHENYLHYDRAZINE (CAS# 100-63-0); (M+H)+	108.0682	3.873		7516
PIPECOLATE (CAS# 535-75-1); (M+H)+	129.0782	0.949		849
PIPECOLATE (CAS# 535-75-1); (M+NA)+	129.0784	0.678		849
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+H)+	162.1013	0.626		83228
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+NA)+	162.1004	0.619		83228
PROLINE (CAS# 147-85-3); (M+H)+	115.0633	0.676		145742
PROLINE (CAS# 147-85-3); (M+NA)+	115.0635	0.667		145742
PROPIONYLCARNITINE (*) (CAS# 17298-37-2); (M+H)+	217.1311	1.604		107738
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+	352.2218	16.864		5280360
PURINE (CAS# 120-73-0); (M+H)+	120.0434	1.348		1044
PURINE (CAS# 120-73-0); (M+NA)+	120.0431	1.141		1044
PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O]	167.0582	2.192		1050
QUINOLIN-2-OL (CAS# 59-31-4); (M+H)+	145.053	7.684		6038
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+	302.2464	22.128		79050
RAFFINOSE (CAS# 512-69-6); (M+NA)+	504.1683	0.691		439242
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+	384.1209	1.484		439155
SALICYLURIC ACID (CAS# 487-54-7); (M+NA)+	195.0551	6.298		10253
SARCOSINE (CAS# 107-97-1); (M+H)+	89.0474	0.663		1088
SERINE (CAS# 56-45-1); (M+H)+	105.042	0.983		617
SEROTONIN (CAS# 50-67-9); (M+H)+	176.094	1.659		5202
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+	257.1023	0.686		439285
SPERMIDINE (CAS# 124-20-9); (M+H)+	145.1575	0.517		1102
SPERMINE (CAS# 71-44-3); (M+H)+	202.216	0.494		1103
SPHINGANINE (CAS# 764-22-7); (M+H)+	301.2981	20.601		644260
SPHINGANINE (CAS# 764-22-7); (M+NA)+	301.2966	20.601		644260
SPHINGOSINE (CAS# 123-78-4); (M+H)+	299.2822	20.161		5280335
SPHINGOSINE (CAS# 123-78-4); (M+H)+[-H2O]	299.2819	20.161		5280335
SPHINGOSINE (CAS# 123-78-4); (M+NA)+	299.2811	20.158		5280335
STEAROYLCARNITINE (*) (CAS# 1976-27-8); (M+H)+	427.366	21.663		52922056
SUBERIC ACID (CAS# 505-48-6); (M+NA)+	174.09	8.345		10457
SUCROSE (CAS# 57-50-1); (M+NA)+	342.115	0.665		5988
TAURINE (CAS# 107-35-7); (M+NA)+	125.0145	0.657		1123
TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+NA)+	499.2969	20.512		387316
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+	483.3065	21.549		439763
TERBINAFINE (CAS# 91161-71-6); (M+H)+	291.1993	15.088		1549008
TETRADECADIENOYLCARNITINE (*) (CAS# 000-00-0); M+	368.2781	17.539		53481681
TETRADECENOYLCARNITINE (*) (CAS# 000-00-0); M+	370.2959	18.646		22833575
THEOBROMINE (CAS# 83-67-0); (M+H)+	180.0648	3.481		5429
THEOBROMINE (CAS# 83-67-0); (M+NA)+	180.0637	3.493		5429
THEOPHYLLINE (CAS# 58-55-9); (M+H)+	180.065	4.352		2153
THEOPHYLLINE (CAS# 58-55-9); (M+NA)+	180.0648	4.434		2153
THREONINE (CAS# 72-19-5); (M+H)+[-H2O]	119.0573	0.98		6288
THROMBOXANE B2 (CAS# 54397-85-2); (M+H)+[-H2O]	370.2326	16.849		5283137
THYROXINE (CAS# 51-48-9); (M+H)+	776.6871	16.134		5819
TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+	131.0595	0.696		5810
TRYPTOPHAN (CAS# 73-22-3); (M+H)+	204.0901	3.581		6305
TRYPTOPHAN (CAS# 73-22-3); (M+NA)+	204.0902	3.581		6305
TYROSINE (CAS# 60-18-4); (M+H)+	181.0722	1.31		6057
TYROSINE (CAS# 60-18-4); (M+NA)+	181.0723	1.313		6057
URATE (CAS# 69-93-2); (M+H)+	168.0286	1.005		1175
URIDINE (CAS# 58-96-8); (M+H)+	244.0693	1.366		6029
URIDINE (CAS# 58-96-8); (M+NA)+	244.0685	1.369		6029
UROCANATE (CAS# 104-98-3); (M+H)+	138.0422	0.932		736715
URSODIOL (CAS# 128-13-2); (M+NA)+	392.2919	21.696		31401
VALINE (CAS# 72-18-4); (M+H)+	117.0791	0.877		6287
VALINE (CAS# 72-18-4); (M+NA)+	117.0788	0.549		6287
XANTHINE (CAS# 69-89-6); (M+H)+	152.0322	1.258		1188
XANTHOSINE (CAS# 146-80-5); (M+H)+	284.0757	2.307		64959
XANTHURENIC ACID (CAS# 59-00-7); (M+H)+	205.0388	4.568		5699
ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+	219.1126	3.815		449093
METABOLITES_END
#END