#METABOLOMICS WORKBENCH araskind_20170619_111716 DATATRACK_ID:994 STUDY_ID:ST000775 ANALYSIS_ID:AN001222 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                      	NEGATIVE
#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
(2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M-H)-	127375	131099	84375	91914		11075	92853				125850	115553	92992	81296			54240		74658	106017	88361	94128				66606	103303		85631		121932	113762
(S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)-	1416535	1482238	1380938	1286925	1998633	1981635	2627919	1887775	1354002	1637840	2155725	2517227	1942057	2436176	2758278	2136934	701709	2189705	1023325	1516558	2061016	1659842	3546976	3065008	1507722	1433551	1804740	2389892	1216702	2050322	2309704	1971741
1-HYDROXY-2-NAPHTHOATE (CAS# 86-48-6); (M-H)-									110109	93072																						
1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)-	9648	5477	13289	10294	9922	10061	8379	8441	7521	5925	11549	8500	8145	5088	9641	8558	2772	8032	10399	11081	9807	8544	10220	6909	11198	13708	14591	14212	9420	11704	10370	8522
1-METHYLADENOSINE (CAS# 15763-06-1); (M+HCOO)-	2824	1531	4355	2594		3991					3123	3274			2900	2420			2680	2925	3214				2315	2845			1951	3239		
1-METHYLXANTHINE (CAS# 6136-37-4); (M-H)-	180996	67545	114333	28943	969919	4347	18373	33893	12012	9445	4110	3393		11858			3348	22848	54542	101100	49767	93171	6849	13279	12721	400253	51022	225831	53775	39858	5009	18030
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+HCOO)-							1300			2445		7213											2052	2684	1534		12763	19677	1841		12041	36660
10-HYDROXYDECANOATE (CAS# 1679-53-4); (M-H)-		2044		2271	4051	2640			2576	2411	2850			2958	2930	2160	2272	2124	2096	3206	2518		2385	2762	2341		3374	3838		3177	5597	2501
11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)-		1444	2819		2733	4537	2781			1993		1846	2080	1803				1888			1944	4384					2374		2200	5072	1992	1047
16:0 LYSO PC (CAS# 17364-16-8); (M+CL)-	8357	21007	14455	27979	36342	34436	43910	37152	44292	46405	47847	42928	27024	33280	35474	32830	24465	41445	28585	36196	29505	24117	51766	44914	39085	16986	39405	49491	13992	18322	42168	38451
16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)-	345975	913386	571477	1124540	1390120	1335007	1743015	1392022	1841045	1996292	2035738	1933776	1186313	1454503	1510916	1417532	996641	1775936	1227933	1487405	1170007	1047785	2227731	1943971	1541338	609598	1480357	1854742	469190	609636	1423718	1553068
16:0-18:0 PC (CAS# 59403-51-9); (M+CL)-										17107	7572												3278	10816			6877	5620				
18:0 LYSO-PE (CAS# 69747-55-3); (M-H)-	15181	26672	51579	79979	49270	35171	75875	75728	75765	126198	120936	71956	35349	47935	79756	44396	14788	57692	25037	58398	38695	22686	134841	82268	66467		57714	176771	16581	43166	48224	56537
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)-	412584		147681		219994	116704	173933		65256	119047	66807	82878	123259		175172	71589		162259	79333	138016	94743	176656	183676	222618	116626	199567	92199	103519		44430	81754	79604
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)-	606767	376570	817738	603729	615618	737214	750018	426890	394043	470312	17761	16995	555312	667001	364460	19959	498563	18235	584532	623114	296136	365743	103073	46873	704300	753035	600307	378947	630363	406932	30822	729501
2-HYDROXYBUTYRATE (CAS# ); (M-H)-	33151	20427	20766	23606	24517	41639	27391	40241	22101	23655	48827	31402	36139	27316	49516	35205	14290	31929	21476	29576	46573	29507	69135	62003	33235	50214	62697	46103	29481	33552	46290	34434
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)-	21627	6972	22836	17232	22003	20952	20180	9640	18695	16072	11537	17985	15513	15767	19005			5986	12780	22321	15102	12332	5953	12466	22295	23373	47132	23140	14768	20815	8298	14305
2-METHYLMALEATE (CAS# 498-23-7); (M-H)-		2327			11659		12114		9449	16424	17034				16680	9958		8996	14097	17899	15095	19138	20544	2116	16414		13177	19918				
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)-	78659	95925	113097	79056	136568	134340	117210	126160	86714	89858	174039	127569	62267	68731	130618	107048	33686	109983	90145	88339	129886	100363	126596	199292	93598	89706	103914	119843	65689	112826	129346	83046
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)-	62371	54122	97139	77392	74679	36881	75920	78132	68463	38137	81148	63505	60777	53183	68975	78794	9543	75137	51471	69635	93135	58471	91664	162578	67747	88112	153088	83024	80906	94459	75678	97384
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M-H)-	10532	6693	22379	15671	10033	12348	8968	9776	14499	9398	8547	11650	11421	10302	14835	8347	4631	8625	14181	9387	11026	8610	10638	6821	12926	16374	11657	10320	12707	19906	12570	8197
3-HYDROXYKYNURENINE (CAS# 2147-61-7); (M-H)-																							9683	26163								
3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)-	32461	13417						2646	13428	10611							37295			57285	162440	142467							18768	53304		
3-METHOXY-4-HYDROXYMANDELATE (CAS# 55-10-7); (M-H)-																											6672		6887			
3-METHOXYTYROSINE (CAS# 4214-13-5); (M-H)-			1716	1072				2120			1306				1743																1679	
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)-	21797	6972	22836	17247	22003	20824	20180	9707	18695	17314	11537	17985	15513	14700	21917			6005	12780	22321	15102	12332	4893	15031	22295	23362	47132	24150	14768	19611	8200	15756
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)-					4811			3709			3735			3817	6553				2687		3511		4100			5098	6769			3211	4151	3388
3-METHYLXANTHINE (CAS# 1076-22-8); (M-H)-	180996	67447	114062	113941	969919	368350	18373	33893	45015	46346	164484			11858				4878	72314	101100	17714	44092	6849	13279	12721	400247	54352	225831	73642	39858	4920	18030
3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+CL)-[-H2O]					2504																											
3BETA-HYDROXYANDROST-5-EN-17-ONE 3-SULFATE (CAS# ); (M-H)-	3493575	2299252	3750578	2529542	3932330	5039242	6768446	5117210	1032074	1220069	3525723	3479625	3014838	2731064	2168270	5513551	607319	2555588	1798915	2067959	396720	475363	13487	29626	462561	792257	1121626	714190	3756975	6431919	327266	318815
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)-	15460	12287	32036	22321	24527	28674			11381	15260	22482					21901	6740	25378	15777	22183	15636	18887	25595		25205	25865	53874	43697	15644		29794	18943
4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)-							2921419		6426	7623542	9897	9327075	7597	8556445		2571746	3146575	211404						13500000	2722	12881				7547375	2604	
4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M-H)-	10544	6791	22320	15707	9985	11380	8634	9776	14292	10549	8547	10678	11157	10440	15024	8061	4447	8955	13996	9387	11073	8371	10872	6821	12926	16817	10379	10320	12084	19840	12318	7888
4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)-	18603	11097	1257	2701	2707	29889			1896	3891	77966	1088	1847		4120	2244		2026	2363	1857	7523	21373	1405			1837	2641	2163	6821	11652	3440	1315
4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)-	2089143	2411359	2205483	1726911	3110124	3365932	4403175	2754395	2163998	2545038	3561111	3649938	3349688	3518382	4349481	3441594	1234189	3687027	1958816	2454799	3676823	2782967	4452023	5736005	2644016	2081596	2794217	4023951	2056502	3434258	3700590	2754108
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)-	2089062	2411315	2205043	1726888	3110124	3366585	4400970	2754221	2164160	2544812	3560798	3649656	3349567	3518449	4349921	3441594	1234168	3686881	1958735	2454543	3676832	2781763	4451810	5735796	2644365	2081508	2794095	4023862	2056461	3438191	3700412	2753883
4-NITROBENZOIC ACID (CAS# 62-23-7); (M-H)-	16431	11657	22082	17137	28596	26960	26731	27141	25300	28846	28021	26852	23858	23536	31799	24956	8357	22428	24683	29227	27738	23652	27942	27432	27276	24559	28676	29454	14555	28282	28429	28419
4-NITROPHENOL (CAS# 100-02-7); (M-H)-	75738	59659	88847	72713	89301	83015	84630	88974	75955	84339	86910	112506	243735	78315	94492	84319	26079	77716	83907	99006	94057	73996	101513	97428	95557	90933	101068	104514	53795	95732	104242	91836
4-PYRIDOXATE (CAS# 82-82-6); (M-H)-	42280			39104	76452	135017	43927																54119	93999	65331	151168	71547		214978	330409	47462	37424
5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)-								4485					1909					2730	1582		4028	2263	3916		1148		2697					1047
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)-		1033	1484		3374	3096					2617	2309						1319	1313		2358	2253				1363						
5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M-H)-									520970	84283																						
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)-	5145	4737	4035	7233	6183			5704		4512	6024		5487	5901			1924	6447		7998	4044	4284	8778	7781	6478	9143		12006	6157	5714	8001	5851
5-VALEROLACTONE (CAS# 542-28-9); (M+HCOO)-		12385				20947						31237	16841		46976		8979		15734	21822	24616	21553		24920		19128				16846		
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)-					4811			3709			3735			3817	6553				2738		3511		4100			5098	6769			3211	4140	3388
ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M-H)-							57917			227840		201818		197524		71565	50867							233536						122739		
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)-									27311										22146							31900					6937	
ADIPIC ACID (CAS# 124-04-9 ); (M-H)-	21797	6972	22836	17247	22003	20824	20180	9707	18695	17314	11537	17985	15513	14700	21917			6005	12780	22321	15102	12332	4893	15031	22295	23362	47132	24150	14768	19452	8200	15756
ALLANTOIN (CAS# 97-59-6); (M-H)-				5757																		1061										
ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O]	65453	45902	94822	75769	70874	79716	73314	78132	71589	62578	75770	55514	59801	53183	57595	81058	9400	75137	52218	68056	93135	59345	91664	161955	68126	106880	153088	83147	73838	91114	90754	78458
ALPHA-HYDROXYISOBUTYRIC ACID (CAS# 594-61-6); (M-H)-	30485	21293	20766	23606		41639	42638	40241	22101	23655	48827	31402	36139	27316	49516	35205	15211	31929	22303	29576	46573	30580	70132	62003	33235	50214	62697	46103	29481	33552	46290	34434
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)-	908925	864755	844368	1609616	1414709	1392474	1469798	1015429	1490619	1151993	1641372	1683410	1458845	1291263	1512411	1581664	1263717	1613914	1148503	1329805	1453060	1202419	1551841	1386515	1596954	1556411	1628355	1387032	1414060	1559340	1594860	1573210
ARABITOL (CAS# 7643-75-6); (M+HCOO)-			22626	15583	7862	5169			4123	5813	16715						3135	5459	9585	11115	11218	7959						16691	12455	13433		
ARACHIDIC ACID (CAS# 506-30-9); (M-H)-	10748	14897	19747	46728	46422	43894	72469	33010	64944	40292	62644	57482	42187	38352	54844	43327	20710	57392	27045	42829	55173	36566	64214	51208	52815	40749	88061	39441	40238	83384	41253	59205
ARACHIDONATE (CAS# 506-32-1); (M-H)-	1765928	965576	1762078	1586039	1769625	1772827	1685776	1926537	1798663	1505402	1718027	1635422	1596473	1686652	2099590	1858583	734360	1832101	937584	1355158	1968530	1357454	2038344	1838644	1844170	2393098	2596798	2810294	927930	1831606	1936493	2353915
AZELAIC ACID (CAS# 123-99-9); (M-H)-	33441	33028	34241	34238	44500	47472	44916	42038	40490	33064	45961	45570	37512	53355	99138	38001	19674	38729	35753	52275	41991	32567	45389	45833	40241	51457	63927	47361	38768	49101	53166	41213
BEHENIC ACID (CAS# 112-85-6); (M-H)-	7907	23823	22518	39712	48686	42901	76711	46044	83989	42570	51197	51798	37009	46446	61972	51280	20869	109330	28288	43636	42252	41423	62115	50681	56284	30345	59295	48656	31203	68052	42938	81823
BENZOATE (CAS# 65-85-0); (M-H)-	10541	6791	22301	15707	9985	11380	8634	9776	14292	10520	8547	10678	11157	10440	14980	8063	4447	8955	13996	9387	11073	8315	10877	7440	12926	16856	10379	10320	12084	19840	12318	7888
BETA-MALTOSE (CAS# 69-79-4); (M+CL)-											27127				29049		11226	34895									21051			29510		
BILIVERDIN (CAS# 114-25-0); (M-H)-	1386		2529	3396		2424	2615	4508			2073	2411		1418	1464	1013				1403	3268	1340		3409	3605	6795	5327	2181	2398	1620		2437
CATECHOL (CAS# 120-80-9); (M-H)-	17060	12478	24873	7266	68566	89720	16246	16206	37264	37797	32065	6384	12581	5345	15414	11457	3218	7152	24297	23545	11114	25144	13240		22621	16751	21045	71107	19971	34934	32527	27077
CELLOBIOSE (CAS# 528-50-7); (M+CL)-											27127				29049		11226	34895									21051			29510		
CHOLATE (CAS# 81-25-4); (M+CL)-		2285							1786	7861			2159	9722				5503				5320										
CHOLATE (CAS# 81-25-4); (M-H)-		45544	2015	8747		3779	5891	6608	35658	155904	18871	18479	39782	180601	4527	11169	1505	143775		2884		116022	2654	4574		3751	4311	13315	1049	3957	16564	11890
CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)-	112093	54204	142818	409051	175583	250704	245069	112341	304555	155164	294597	495561	270917	212572	302580	215950	126669	369115	90448	159649	313988	194618	193189	215070	481420	272191	153444	111267	314447	794202	186227	442692
CIS-ACONITATE (CAS# 585-84-2); (M-H)-	273764	628444	323083	354276	350799	354423	302067	264978	261549	330570	444365	580308	228293	257155	329818	390657	375607	611713	225882	275933	313463	441364	423162	427208	332742	436280	685699	346470	347990	332039	418019	336853
CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)-	11000000	7396259	10000000	17600000	13200000	14900000	14100000	9175349	18600000	12400000	18500000	21500000	16200000	12700000	16600000	16300000	11800000	17800000	11500000	14600000	15500000	13600000	11900000	11800000	17500000	17000000	26200000	12700000	17100000	19500000	15000000	16700000
CIS-ZEATIN (CAS# 1637-39-4); (M+CL)-	423722	327855	481299	435416	540753	550076	554749	555605	526450	573388	557910	563130	521914	521322	567860	544153	244924	460312	525986	577193	568128	491625	558494	567178	605588	552627	592312	596424	421338	606135	607430	593783
CIS-ZEATIN (CAS# 1637-39-4); (M-H)-	796044	611279	912069	791511	942518	975522	939404	996848	943667	1013680	994544	1024521	920267	941093	1024847	957338	432466	821574	901976	1033738	1029917	889397	1000568	983351	1023351	904124	1007147	1000165	656567	972134	948666	916514
CITRAMALATE (CAS# 2306-22-1); (M-H)-	31910	35358	126792	53357	15696	21310			32358	32300	57517	40446			72655	45923	12184	67410				21328	32702	39312		38612	32289	80677	18060	33292	50691	43398
CITRATE (CAS# 77-92-9); (M-H)-	5503934	8218481	5868838	6045525	7429015	7473465	7123876	7276918	6216418	6708971	6626011	7270895	6586838	5977430	5816621	5883988	3392491	5991621	5811701	7481940	6039081	6915558	6191322	6058043	6700839	7148291	9009253	6596480	10700000	7647425	7322222	5878857
CITRULLINE (CAS# 372-75-8); (M-H)-	13297	17914		17977	26861	30395	23679	26628	27189	18645	21709	17550	18774	24589	14456		8669	16533	25894	29146	17647	24262	47707	64518	27812	29906	34299	41199		25286	29006	26692
CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)-		1444	2819	1129	2733	4537	2781			1993		1846	2080	1803				1185			1309	4384					2374		2200	5072	1992	1047
CORTISOL (CAS# 50-23-7); (M+CL)-	15032	16048	22258	14175	21311	35989	33103	30363	14724	27967	9741	23213	30151	22193		19975	8751	51678	14780	21298	23317	26298	31996	43270	43050	28852	73265	35982	21945	54048	54327	34632
CORTISOL (CAS# 50-23-7); (M+HCOO)-	100134	101043	136147	88250	126325	200909	182353	169203	89437	169435	56832	138009	179042	130043	43237	118250	54744	307432	98857	121572	135281	157092	190038	239761	233377	152851	391323	192170	117494	254934	265917	175865
CORTISONE (CAS# 53-06-5); (M+CL)-	5144	4636	4612	5261	11384	11363	15526	17336	7766	10154	6283	12101	11142	10436		11737	3773	12647	6691	11451	9326	8443	11976	13108	13931	10867	16599	15272	6784	13227	21666	16793
CORTISONE (CAS# 53-06-5); (M+HCOO)-	20078	18853	17311	18777	34919	38569	52581	54902	27651	33765	22651	46744	38166	35253		38228	14530	49364	26317	43097	31886	27862	41098	47087	46564	33933	55780	49796	20961	38657	55924	53323
CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)-	33441	33028	34241	34238	44500	47472	44916	42038	40490	33064	45961	46224	37512	53355	99138	38001	19674	38729	32737	52275	41991	32567	45389	45833	40241	51457	63927	47361	38768	49101	53166	41213
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+CL)-					7497																										14261	
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)-		50759	82036	50996				42587	71791	55610	60031						26911	37781	57016	51533	48121		55173		36377	59806		60667	38111	48547	57416	57607
D-LYXOSE (CAS# 1114-34-7); (M+HCOO)-		50759	82036	53607				42587	73131	55610	61229						26911	37781	58040	51533	48121		55173		36377	59806		60667	38111	48547	57416	57607
D-LYXOSE (CAS# 1114-34-7); (M-H)-	28709	21712	68644	41382	54314	44100	34561	37454	49429	36393	41752	34710	22078	21790	52520	31962	5555	29796	43655	62453	33390	34101	53135	53080	31102	42470	53685		24720	43035	58322	53447
D-ORNITHINE (CAS# 348-66-3); (M-H)-	12606	12756	16923	17030	15822	15086	14971	15128	18249	15059	15400	10733	16078	17373	11107		5310	7404	19923	17331	19110	12348	24824	32766	19551	18376	21532	22471	23249	16794	16537	16935
DECANOATE (CAS# 334-48-5); (M-H)-	6342	15570	11789	18695	33539	27464	27163	25408	18446	19620	40801	23245	17900	18395	21860	23790	14208	23115	15235	20378	19328	18295	39433	27987	27781	28729	31407	26208	18604	21134	27826	26866
DEHYDROASCORBATE (CAS# 490-83-5); (M-H)-	269142			307799	471434	493103	442508	490681	387653	470878	626627	612446	322773	398551			28104	96913	395062	526842	299299	89877	565584	572595	393378		913231	595375		591550	531107	419550
DEOXYADENOSINE (CAS# 16373-93-6); (M+CL)-	34139	7984		8011	12774	15499	15790	19444	12799	10788	16902	10022	28866	13988	23982	17413	4242	18247	14680	20387	27367	17367	44505	26865	21720	55710	34207	20921	3145		16210	19548
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+CL)-							2641											2552				6334	1433			2466					3904	2054
DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)-	14518	52132	22573	15968	113548	47183	77569	29838	45122	59639			35141	22332	36090	19712	14956	76797	30375		13105	128936	39321	32282	55279	108204	8099	68458	7751	19114	134982	94772
DEOXYCYTIDINE (CAS# 951-77-9); (M-H)-				2194		1623	1809			3102						3068			1627	2952					2038					1442		2231
DEOXYURIDINE (CAS# 951-78-0); (M+CL)-			27723	18433	21765	28721		18846	14972	11692		11845	16088	15972		6132	1601	8566	15424	16891	23006	19716	24426	14561	27080	20231	20386		22300	17107	20822	20753
DIACETYL (CAS# 431-03-8); (M+HCOO)-	5771	5168	54123	27528		10423	6883	9788	7215	7615	26662	10035	8736	12847	27643	11328		10108		8490	9294	8268	50001	42739	8970	11349	17188	51252	8829	10817	13076	9604
DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)-	829863	441316	576282	691804	1654578	1757277	1221159	736534	1581290	1389355	1285625	1538811	1144283	1486510	976089	832472	415665	1264518	644199	950738	1182685	807739	1598253	843649	2884979	3108122	2552880	1644367	920091	2379477	1806974	1947585
EDTA (CAS# 60-00-4); (M-H)-																	3068064										18300000					
ELAIDIC ACID (CAS# 112-79-8); (M-H)-	11000000	7396259	10000000	17600000	13200000	14900000	14100000	9175349	18600000	12400000	18500000	21500000	16200000	12700000	16600000	16300000	11800000	17800000	11500000	14600000	15500000	13600000	11900000	11800000	17500000	17000000	26200000	12700000	17100000	19500000	15000000	16700000
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)-	23753	19938	28792	31452	39943	41263	41044	37453	37161	35408	35833	36045	30199	30184	36570	29187	9246	26117	28608	35704	36990	28140	31003	36935	38270	33385	42760	44972	23929	46951	44222	40971
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)-	354353	300623	451294	419945	553094	542617	539558	528858	484648	532572	551186	540602	416736	439519	523944	450453	131850	369076	420226	517470	521759	404389	477124	485028	491832	430119	558080	539435	283000	526482	529299	509335
ERUCIC ACID (CAS# 112-86-7); (M-H)-	4907	7027	9241	26545	8699	12305	23661	7483	19351	15066	24225	43617	12219	10663	20425	13126	6365	24907	7601	14500	20169	9776	23752	20511	26023	16158	51192	12815	10608	24781	10595	20906
ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)-	3457		21602	13648	19270	28609	11945	9392			20570	13650	12643		12749		1566		22332	26655	79029	59648	18080		14099	11382	13803	26219	13627	22681	13282	2715
FRUCTOSE (CAS# 57-48-7); (M+HCOO)-		5211	8354	6348	4407	5996	7589	7951	6905	8571	7314	8701	7595	7783	9190	9320	1642		6639	8449	7164	8616	10962	10320	7184	9375	10026	8909		9097	10082	8422
GALACTARATE (CAS# 526-99-8); (M-H)-	5062	11766					6593	1863	3903		10592	6081	2338	8537			94583	4419	4033		1812		33133							4683		
GALACTURONIC ACID (CAS# 91510-62-2); (M-H)-	15911	16573	30319	15126	11591	11263	11216	49789	11302	11606	11593	9948	9690	8872	11124	9024	10730	6895	10052	9326	8128		14220		10413	19188	57075	9211	18082	14145	4776	8241
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)-	5771	5168	54123	27528		10423	6883	9788	7215	7615	26662	10035	8736	12847	27643	11328		10108		8490	9294	8268	50001	42739	8970	11349	17188	51252	8829	10817	13076	9604
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)-	55174	864755	844368	1609616	1414709	1392474	1469798	1015429	1490619	1151993	1641372	1683410	1458845	1291263	1512411	1581664	1263717	1613914	1148503	1329805	1453060	1202419	1551841	1386515	1596954	1556411	1628355	1387032	1414060	1626124	1594860	1573210
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)-	1166		1509	1830	2172	2462	2365	2423	2337	2569	2380	2785		1820	2410	1657		1171	1732	2459	2597	1206	2624	2185	2088	1885	2893	2232		1939	2246	2029
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)-	13074	12006	15322	14173	17737	18673	19419	16965	17007	18164	19162	18599	13770	14464	17349	15017	4693	12979	15373	17418	17854	14796	15812	17116	18141	15871	20281	18242	9615	20614	22038	19767
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)-	182085	164095	222531	171072	267997	264640	268863	265138	246492	264534	272871	273935	209591	222125	263743	230107	71159	190789	221614	260787	268220	207278	240259	248846	251441	215239	289776	275365	137361	240468	266296	246853
GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O]	5503934	8218481		6045525	7429015		7123876		6216418	6708971	6626011	7270895	6586838	5977430		5883988		5991621	5811701		6039081	6915558										5878857
GLUCARIC ACID (CAS# 87-73-0); (M-H)-	5062	11766					6593	1863	3903		10592	6081	2338	8537			94583	4419	4033		1812		33133							4683		
GLUCONIC ACID (CAS# 526-95-4); (M-H)-		50007	82036	50996				42587	72251	55610	60453						26911	36943	57457	50941	48121	41755	55173		35830	59806		60667	38111	48547	57416	57607
GLUCURONIC ACID (CAS# 6556-12-3); (M-H)-	15911	11553	30319	15126	11591	11263	11216	49789	11302	11606	13260	9948	9690	8872	11124	9024	10730	6895	10052	9326	8128		14220		10413	19188	57075	9211	18082	14145	8543	8241
GLUTAMATE (CAS# 56-86-0); (M-H)-						5367																		18270			10783					
GLUTAMINE (CAS# 56-85-9); (M-H)-	109487	101179	91759	80995	147340	141919	138599	148782		132302	129896	122139	128848	131232	121307	96208	70079	85683	131986	128691	108630	111909	228080	220050	116491	111216	151879	159090	90748	121652	134691	120439
GLUTARATE (CAS# 110-94-1); (M-H)-	5771	5168	54123	27528		10423	6883	9788	7215	7615	26662	10035	8736	12847	27643	11328		10108		8490	9294	8268	50001	42739	8970	11349	17188	51252	8829	10817	13076	9604
GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O]	62371								68463	38137		63505					9543						91664	162578	67747	88112				94459	75678	97384
GLYCOCHOLATE (CAS# 475-31-0); (M-H)-			23954	16721	30523	67352	6954		35215	5492	53054	49076	16288	13735	9477	70581	6612	32216	33932	38215		14080	10984	62820	12470	55637	52183	80442	5189	4149	9601	10633
GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M-H)-		3436	4161	4706	11485		11371	11702	3357	8082	9339		6047											4832	8369	1701						
HEPTADECANOATE (CAS# 506-12-7); (M-H)-	187403	95929	161976	457558	276795	364090	407348	179185	340016	295942	475529	478274	358678	381564	358902	418082	132522	269132	151745	336164	406118	192227	295921	233526	408577	416289	584878	256411	295014	105984	491021	482086
HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)-		3243	2710	9319	12711	12240	17034	10805	18597	12891	14885	14959	10465	11804	17322	12004	8364	14830	8868	9933	11806	9854	17807	14156	11966	6020	10364	13614	8928	11218	12985	15290
HIPPURATE (CAS# 495-69-2); (M-H)-	72044	107376	405096	37239	102423	70863	110919	52747	314603	440595	405367	44465	139495	90778	50306	50337	55555	119747	191527	263402	151315	3414144	133109	119982	211635	265341	268666	373276	171776	224582	234550	298861
HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)-	717887	444690	433312	438564	353033	451346	462885	486262	467676	779677	443771	433198	430300	461918	446727	430401	313333	417080	582059	432571	435020	319853	355186	330518	436691	196745	390486	774086	425323	417846	479201	428955
HYPOXANTHINE (CAS# 68-94-0); (M-H)-	13679	15042			8946	17515			29414			17081	1256	11739			8233		25419			22771	8974				16249	15839			21808	
IBUPROFEN (CAS# 15687-27-1); (M-H)-			633130	1766			2338		66425	14523	8886		8308	7300			6998	4482		2679			86160	1890398	4231	7434	2569573					
IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M-H)-			107519						41665	3971	4474		3115	1883			2010						20195				625818		1459			
INDOLE-3-ACETATE (CAS# 87-51-4); (M-H)-	2581	2470		3696	12283	13785	6140	5417		6241	2795	4634		5363	3075	6736		1356	2701	5408	4460	11165	4820		4911	8044	4405	6414	5165	7654	12405	5400
INOSINE (CAS# 58-63-9); (M+CL)-																										36282						
INOSINE (CAS# 58-63-9); (M-H)-									7242													1618				4532						
INOSINE 5'-DIPHOSPHATE (CAS# 86-04-4); (M-H)-	31145	28341	30613	38977	32470	32478	34293	31566	22828					40108	22877		26120	31995	40439	35936	34994	41464		27387	43209	39256	40441		39428		33805	
ISOCITRATE (CAS# 320-77-4); (M-H)-	5659894	8218481	5868838	6045525	7433212	7503930	7034502	7246474	5801871	6153647	6342468	7380796	6068872	6237608	5313862	5483624	410526	6303095	5859255	7465843	5545784	6216914	6844846	6025160	5989514	8563341	9257870	6512887	10700000	8437579	6952894	5752022
ISOLEUCINE (CAS# 73-32-5); (M-H)-	210471	176723		204612	309392	279952	289511	287443	252228		314670	302406	254376		301104	271201	72694	213762	206964	199908	268081	250587	266602	318199	237968	128373	92478	293143	127188		328340	238612
KYNURENINE (CAS# 343-65-7); (M-H)-	10423	10152	16257	15523	12541	13372	8379	10769	8077	6621	13251	12256	8082	9488	13288	11278	2544	8588	6624	10424	11187	9065	5970		10527	9290	12043	14440	7380	9032	14607	10326
L-ARGININE (CAS# 74-79-3); (M-H)-						2731	2971	4538	3486	2992	2716		3168	3440		3634		2612			2498			4830	3642	3813		3677	1935		3206	
L-CARNITINE (CAS# 541-15-1); (M+CL)-													6636																			
L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O]	12388	13718	16923	9837	14708	14883	13635	12731	10460	18207	20046	17041	9129	13530	22734	12249		11768	17824	14299	6077	11796	19447	18266	9409	17268	14408	22923	10954	21452	24041	19518
L-GULONATE (CAS# 6322-07-2); (M-H)-		50759	82036	53607				42587	73131	55610	60385						26911	37781	58040	51533	48121	42506	55173		36377	59806		60667	38111	48547	57416	57607
L-HISTIDINE (CAS# 71-00-1); (M-H)-	47470	42293	42821	39490	64885	68775	44013	47741	52783	49324	51532	45823	46092	53984	46283	37276	22720	43394	51702	51254	54447	42256	43368	58349	57892	38352	56915	62406	40918	54856	56237	43161
L-ORNITHINE (CAS# 70-26-8); (M-H)-	12606	12756	16923	17030	15822	15086	14971	15128	18249	15059	15400	10733	16078	17373	11107		5310	7404	19923	17331	19110	12348	24824	32766	19551	18376	21532	22471	23249	16794	16537	16935
L-RHAMNOSE (CAS# 10030-85-0); (M+CL)-	412584		147681		219994	116704	201717		123614	119047	66807	82878	173645		175172	71589		160553	79333	138016	94743	176656	183676	222618	116626	199567	92199	103519		44430	120869	79604
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)-											15995							13293			14767		1522									
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)-	30938	28300	37417	30971	37697	43573	46353	44072	43034	46251	47752	48558	38124	41270	49435	44713	14531	33849	38547	47284	48880	40968	45256		47433	41962	49420	48928	28972	47321	45937	38414
LACTOSE (CAS# 63-42-3); (M+CL)-											27127				29049		11226	34895									21051			29510		
LAURIC ACID (CAS# 143-07-7); (M-H)-	56106	67475	98061	121950	157498	151414	132376	94503	170811	122052	273508	172028	100295	91838	115958	110763	68919	107006	106429	140732	98588	97949	147480	126555	159983	150884	152176	155653	108981	145248	200002	207360
LEUCINE (CAS# 328-39-2); (M-H)-	210471	176723		204612	309392	279952	289511	287443	252228		314670	302406	254376		301104	271201	72694	213762	206964	199908	268081	250587	266602	318199	237968	128373	92478	293143	127188		328340	238612
LIGNOCERIC ACID (CAS# 557-59-5); (M-H)-	19004	37541	30985	60506	98244	97936	136785	80780	118074	63115	60599	60990	88697	93437	85261	88540	61023	120887	67066	84266	82592	86397	81445	81302	66734	78042	58454	58125	76950	118202	87918	108354
LINOLEATE (CAS# 60-33-3); (M-H)-	7438455	6353386	8132163	13100000	9697870	11100000	12400000	7465734	13100000	8816781	13000000	14200000	11800000	9729910	12000000	12800000	7224689	12000000	9364044	11200000	10400000	9215688	6927333	7775849	11300000	11500000	15400000	8748036	13500000	14900000	10600000	12000000
LITHOCHOLIC ACID (CAS# 434-13-9); (M+HCOO)-					2619								1600																		3688	4280
LYSINE (CAS# 56-87-1); (M-H)-		28870			2359	2468	2228					1579			3298	35876	26622	20438		2001	2140	34346		3406	23692	2527	4429	2219	2583		6634	3344
MALATE (CAS# 97-67-6); (M-H)-					71361	219589	85289				107669	160838	98150	95011			72794	162368	120610		63644	117007		230987			162984	228789		134470	228742	163223
MALTOSE (CAS# 69-79-4); (M+CL)-											27127				29049		11226	34895									21051			29510		
MANDELIC ACID (CAS# 611-71-2); (M-H)-	1316423	79810	3454	34494	16675	1453618	10147	6762	4113	13945	1332841	6649	6477	6791	8580	12475	4239	5892	6063	9594	21723	59271	6368	6555			9149	11988	125808	22543	7058	5926
MELIBIOSE (CAS# 585-99-9); (M+CL)-											27127				29049		11226	34895									21051			29510		
METHIONINE (CAS# 63-68-3); (M-H)-				11989				15632		7659							5507															
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)-								1469												1225						1106						
METHYLMALONATE (CAS# 516-05-2); (M-H)-	79357	74989	94108	66251	128169	117639	93725	104047	84447	80799	112260	96793	76514	80146	138482	90724	35524	87403	70371	90830	100882	102164	96056	102774	108834	120329	97475	141729	100678	108757	114052	76215
MEVALONIC ACID (CAS# 674-26-0); (M-H)-		8465		10912	22980				12640		11464			16411								19447	18105	15827	7397			10595	11404	12446		2071
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)-	21797	6972	22836	17247	22003	20824	20180	9707	18695	17314	11537	17985	15513	14746	21917			6005	12780	22321	15102	12332	4893	15031	22295	23325	47132	24150	14768	19598	8231	15756
MYRISTIC ACID (CAS# 544-63-8); (M-H)-	502272	416560	625961	1142422	1081001	1053348	966418	558615	1265057	744296	1924728	1677736	839596	605334	1041417	955479	549646	1138661	726041	873340	743100	621803	1056958	919754	1276892	1143212	1550889	1127699	800242	1145636	1367160	1521105
MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)-	55824	43440	140245	184843	173538	201445	77424	31498	433436	171798	562394	392410	86786	46707	107529	109137	78977	175056	161384	124117	48931	48996	134966	90428	198092	137603	150477	157756	52719	82345	102514	91965
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)-	2523	1121			3049	3568						2056		3894	3190			1385			1555	1650	3015	7177				4824	8764	2549	3015	2944
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)-	6513	5663	5085	7760	9733	9209	9353	9629	21918	7621	4258		5651	6842	10177	9235		5160	7723	8429	8095	7645	9986	9016	7902	8691	12566	8560	8534	8357	9474	
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)-						5367																		18270			10783					
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)-	131033	105860	200497	145887	169351	186813	140757	163637	234741	230176	149835	151202	123050	146705	161746	133469	50918	126887	158404	159512	158000		130833		145675	137659	203751	152149	174801	163508		136068
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)-				31350	25945		26252	29111	35147	44212		19307	26167			33713				25244			23986		32344			36602		49343	28465	
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)-	2732	2753					2447			2602	2503				3075						2495		4579						42119			
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)-	2705	2160	2702		2569	3025	2370	2423	4605	2623		2190	1085			1295		2283	1672	1107	2478	2629		10978			3309	2911	17904			
N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)-										80196			32768							18703	15981			56679		34732	69516	20839	13020		25666	19107
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)-	10831	9073	10341		9936	6755	7540	10336	8140	11446	11016	9433	5385	8308	11993	11686	4573	19335	7685	10109	7587		8924	11729		11182	32929	14651	4411	8612	6579	8256
N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (M+CL)-																1099				1304			3037	4075			1975					
N-ETHYLMALEIMIDE (CAS# 128-53-0); (M-H)-	4553	3703	6411		18599	12511	8063	11169	15375	25089	7546		2115	2894	6219	2852	2846		11875	17480	13574	23435			9045	10616	6775	8252	4824	8736		
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)-						5367																		18270			10783					
N-OLEOYLGLYCINE (CAS# 2601-90-3); (M-H)-					1857								1332		1434															1203		
NERVONIC ACID (CAS# 506-37-6); (M-H)-	28953	33897	50432	95697	70745	88968	101732	52781	67132	62302	81647	134284	72029	65041	132215	94549	39461	91206	39239	85436	98288	67934	89976	96366	71123	67311	124070	66511	48864	128557	59344	87300
NICOTINATE (CAS# 59-67-6); (M-H)-																				2019							2544				1588	
NONANOATE (CAS# 112-05-0); (M-H)-	2979	3549		5370	7407	6739	7364	6290	6684	6856	6940	6427	6327	7448	6113	6379	4714	5548	6199	7477	6264	5620	8785	6719	7834	7134	9136	8646	5915	6586	7225	7544
NORLEUCINE (CAS# 327-57-1); (M-H)-	210471	176723		204612	309392	279952	289511	287443	252228		314670	302406	254376		301104	271201	72694	213762	206964	199908	268081	250587	266602	315012	237968	128373	92478	293143	127188		328340	238612
OLEIC ACID (CAS# 112-80-1); (M-H)-	11000000	7396347	10000000	17600000	13200000	14900000	14100000	9175122	18600000	12400000	18500000	21600000	16200000	12700000	16600000	16300000	11800000	17800000	11500000	14600000	15500000	13600000	11900000	11800000	17500000	17000000	26200000	12700000	17100000	19500000	15000000	16700000
OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M-H)-	2681	2948	3175	3655	4115	2851	3277	3664	2551	3334	3761	3129	3167	4264	3490	3257	4312	3366	2975	4708	4423	3821	3082	3861	4390	2850	4071	2963	2663	3878	4265	4395
OMEPRAZOLE (CAS# 73590-58-6); (M-H)-									90953																							
OMEPRAZOLE SULFONE (CAS# 88546-55-8); (M-H)-									520970	84283																						
OXALOACETATE (CAS# 328-42-7); (M-H)-[-H2O]	218503	231934	192352	137137	199320	194477	202511	195740	187890				123897		94779						108883	97402	140720	132399		117773	93430	139199	44594	71689		
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (2M-H)-							2199			138115		884293		52654		2989	805751							344482						33168		
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M-H)-							283793			2185716	2262	5178035		1301886		291715	3067056	44947						3389212		5124				1050096		
PALATINOSE (CAS# 343336-76-5); (M+CL)-											27127				29049		11226	34895									21051			29510		
PALMITATE (CAS# 57-10-3); (M-H)-	3881767	3428229	3676293	7054168	6134080	6760319	6852249	4876235	7274540	5316475	7695625	8513714	6391026	5853793	7046516	6945750	5657167	7655594	5015222	5989152	6565942	5397943	7233005	6323327	7669406	6795033	7827397	6314352	6322219	7289671	7479721	7189909
PALMITOLEIC ACID (CAS# 373-49-9); (M-H)-	2579539	1009569	2565447	4524727	3064901	4038911	1440296	781811	6188576	2760839	6692443	6808100	2764593	1289262	3076527	2878508	2516983	5417033	2359476	2662153	1853915	1342015	2058082	2579168	4890740	4400367	5985476	2996535	2396954	3452371	2603786	2748609
PANTOTHENATE (CAS# 79-83-4); (M-H)-	34777	24659	39402	34234	33680	34185	34100	18819	41467	27362	29515	28284	24279	21052	27779	29778	12613	29409	39921	38906	21196	13598	29208	17810	80728	70243	22052	22758	46923		52155	35488
PARAXANTHINE (CAS# 611-59-6); (M-H)-	96614	93134	357846	302256	889254	697424	5515	6406	76045	80628	689495	159198		41616	46537	42569	125534	318426	153502	156237	260402	468735		5362169	6343	4601305	16103	247571	235051	234389	9281	48639
PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)-	78659	95925	113097	79056	136568	134340	117210	126160	86714	89858	174039	128628	62267	68731	130618	107048	33686	109983	90145	88339	129886	100363	126596	199292	93598	89706	103914	119843	65689	112826	129346	83046
PHENYL ACETATE (CAS# 122-79-2); (M-H)-	2061	3638		2473	3675	2925	2171	2948	4450	2008	4960					4580		3807	3456	3890		3884	4831	6128	3923		2327	2048		3123	3802	3459
PHENYLALANINE (CAS# 63-91-2); (M-H)-	550501	548755	703907	854919	777272	815828	606800	654879	656163	447368	823623	536711	631308	460448	809842	579191	181671	662807	565774	587042	711775	702136	561666	440432	718091	492929	777053	661970	420785	472713	713925	531672
PHENYLPYRUVATE (CAS# 156-06-9); (M-H)-			3591	3617	4468	5435	6859	4085	3938	6578	5518		4878	3758	7161	5479		3311		5776	6337	4190			3265	1510	4530	8191		2729	4190	5937
PHTHALATE (CAS# 88-99-3); (M-H)-	3830		4975	5816	5139	7281	5329	6265	5671	2993		8911	5440	6838	5771	4498	3631	4761	5705	6285	6173	4929		6001	25326	5206	3353	4273	2747			
PHYTANATE (CAS# 14721-66-5); (M-H)-	27012	19432	48861	39754	81713	65945	63140	79369	41398	40811	91914	59154	46230	46923	35277	43207	19946	40792	35320	57324	44857	39728	73200	53766	58432	32181	118233	52346	33853	102257	61608	102167
PICOLINIC ACID (CAS# 98-98-6); (M-H)-																				2019							2544				1588	
PROPYNOATE (CAS# 471-25-0); (M-H)-		22833	18461					44786	27493	28066	21680	25613	35493				8343	24418		29444	34024		41619	37665		39481	29222				43128	
PTERIN (CAS# 2236-60-4); (M-H)-	24223				14416			1121	3121						11904	3410		4146	16142			24504		17255	2209	54748	5365	22814			11366	2283
PURINE (CAS# 120-73-0); (M-H)-	41510		58044		40705			10064		64313		81967	26592	61968	25371	24214	114015		30092	13501	15575		22888	42206		30467	16389	21317	33077	54033		25895
RAFFINOSE (CAS# 512-69-6); (M+CL)-	14148	9631	9744	4615	17915		2781	22729	8923	16360	20047	2505	14989	7936	30224	28607	4301	27003		13354	9580	6394		13339	1974	15911	11544	21022		11424	20438	13268
RETINOATE (CAS# 302-79-4); (M-H)-				9239					12047	8346	29497		65692		12719	4440					3998				9681	3590	7394			5680		4922
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)-					4332	4625	4307	2749				5377								1235			6353	6660		4319	4499					
SALICYLATE (CAS# 69-72-7); (M-H)-	48668	12896	6279	6892	21181	40199	14423	218914	101115	87800	90146	16676	156126	65950	14791	9136	5092	445909	47371	23048	106432	185754	28608	19583	23643	20611	12463	20342	21700000	285045	30734	24111
SALICYLURIC ACID (CAS# 487-54-7); (M-H)-																		14000											1031536			
SEBACIC ACID (CAS# 111-20-6); (M-H)-	10907	9968		13055	15102	14332	12383		12025	10365	15244	15819	12964	13071	21272	17399	11391	12452	16083	14737	12975	11515	13157	15177	16819	18425	26982	17859	12679	19076	17623	14779
STACHYOSE (CAS# 54261-98-2); (M+CL)-	3515	3340	2202					5678							10263	10119		3148			1965			5935		2955						
STEARATE (CAS# 57-11-4); (M-H)-	3578046	3255143	4157413	7792206	7091409	6515191	7341049	5191865	6946998	5469152	7854686	7907289	6212212	7123886	8040014	6934129	3222446	6600889	4318470	6363786	7860652	5944256	8214934	6755666	8347315	7387634	9734180	6214842	6307490	10400000	6745266	7551450
SUBERIC ACID (CAS# 505-48-6); (M-H)-	9246	8649	13318	11649	14724	14509	15821	13537	11319	10498	15901	13305	12161	13644	30000	13570	4611	11227	10067	16612	15467	10326	13255	12173	11331	17792	22660	15209		15175	16892	12784
SUCCINATE (CAS# 110-15-6); (M-H)-	79357	74989	94108	66251	128169	117639	93725	104047	84447	80799	112260	96793	76514	80146	138482	90724	35524	87403	70371	90830	100882	102164	96056	102774	108834	120329	99474	141729	100678	108757	114052	76215
SUCROSE (CAS# 57-50-1); (M+CL)-											27127				29049		11226	34895									21051			29510		
TAURINE (CAS# 107-35-7); (M-H)-	18825	23952		14080	17832		16200	25895		18423	19689				28398	30600	20984	24326	5753			16259		24075	14374		19721	22701		19669	16006	
THEOPHYLLINE (CAS# 58-55-9); (M-H)-	92359	93134	357846	302256	882078	697424	5515	6406	76045	80628	689495	159198		41498	46537	42569	125430	318426	153502	155637	260402	468735		5362169	6343	4601305	16103	247571	235051	234471	9281	48639
THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O]						5367																		18270			10783					
THYMIDINE (CAS# 50-89-5); (M+CL)-		2207		3043							2239													1464			1594					
THYMIDINE (CAS# 50-89-5); (M+HCOO)-			8109												5707	3178				8185		1828	1416				1103	1894				
THYROXINE (CAS# 51-48-9); (M-H)-	3252	3089	3711	4026	4626	5478	5162	4833	5508	6269	4839	4723	4517	4347	5977	6154		4118	2553	4514	5280	3791	2201	3117	5861	6427	9225	9057	2251	3420	5260	4521
TRANS-ACONITATE (CAS# 4023-65-8); (M-H)-	273764	628444	323083	354276	350799	354423	302067	264978	261549	330570	444365	580308	228293	257155	329818	390657	375607	611713	225882	275933	313463	441364	423162	427208	332742	436280	685699	346470	347990	332039	418019	336853
TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)-	11000000	7396319	10000000	17600000	13200000	14900000	14100000	9175122	18600000	12400000	18500000	21600000	16200000	12700000	16600000	16300000	11800000	17800000	11500000	14600000	15500000	13600000	11900000	11800000	17500000	17000000	26200000	12700000	17100000	19500000	15000000	16700000
TRIACONTANOIC ACID (CAS# 506-50-3); (M-H)-						1389	1740	1368	1689		1056							1020						1045					1081			1991
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O]		22660							37207	20431		32578		27568	51972								33995	40121	27981			43120			39052	37172
TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)-	5091	9441	6622	10840	16045	16309	18583	15386	9945	8674	11271	11229	16827	18652	17876	18365	15810	14722	14622	13785	14110	15898	14281	11352	12629	16916	8447	12613	17632	16776	19428	18269
TRIDECANOIC ACID (CAS# 638-53-9); (M-H)-	8956	4479	9668	20840	13362	11723	11116	10226	12590	10678	17873	14660	10151	10102	12860	12138	16770	24781	10195	11722	10435	8886	12537	11050	13298	12727	15559	12948	8633	11759	13876	13179
TRYPTOPHAN (CAS# 73-22-3); (M-H)-	761207	767527	663322	692094	988269	1110148	922403	728222	1030296	918244	228761	979757	864605	1027228	1157914		261964		602489	814939		723974	63204		919214	687478	567598	929452	572482	746731	887269	688932
TYROSINE (CAS# 60-18-4); (M-H)-	328546	584033	346037	294079	385078	358111	268307	320984	431533	318435	411566	377901	257811	243472	320178	297297	177136	335711	215277	228758	317994	408489	219764	297724	357521	254657	244431	247437	244701	242183	350240	239334
URATE (CAS# 69-93-2); (M-H)-	5670164	6018925	485229	3800862	4620380	4138313	3971521	4138629	2639488	3459118	5046494	5355237	3848663	4218421	4156620	3446648	2526849	3684604	3094012	4862535	4415708	4016962	3081225	3567344	3254289	3402808	3786130	4918396	3914741	3938532	5382943	4218178
URIDINE (CAS# 58-96-8); (M+CL)-	704951	707284	1152630	606383	1374655	1659551	875778	1108475	736244	762307	1215410	872003	693450	663852	993635	778423	328082	759375	966079	1075221	868050	577198	936314	964081	894796	636653	1048792	1482101	749962	1255438	1363440	971454
URIDINE (CAS# 58-96-8); (M+HCOO)-	35782	46542	58587	34943	65470	83222	44127	52538	36186	38237	59431		38885	35292	51442	48485	31851	48455	57399	58094	45411	34741	55996		50648	38754	48892	69476	60893	48211		43889
URIDINE (CAS# 58-96-8); (M-H)-	157678	188469	235534	141023	267639	315912	186050	208896	140800	149528	230848	162355	133015	129546	230064	217158	93558	168944	198386	210873	160920	123369	192760	192654	176941	145365	220351	262370	189623	238544	247925	194937
UROCANATE (CAS# 104-98-3); (M-H)-		1880			2489			2297	1725		3827	2642		4182	3539		1474	5197				1022	3331	3856	4027		1699		1530	8248		
URSODIOL (CAS# 128-13-2); (M+HCOO)-	1548	46842	18733	62608	10470	35759	58807	19495	46011	126817	91613	73554	117948	105679	16681	46650		135836		4390	3255	238884	10808	7816		12016	1792	8589	5924	7335	17147	10831
URSODIOL (CAS# 128-13-2); (M-H)-	14360	51932	22207	15968	113556	47109	77229	29357	44162	27171			40329	16667	36015	19467	14860	76185	22878		13014	53987	39321	32282	55279	108204	8178	68223	4436	18853	134925	81143
XANTHINE (CAS# 69-89-6); (M-H)-	28925	21373	35207	15741	25720	34648	35137	36452	28591	22995	89016	62138	25444	27058	81408	57384	21938	49524	30223	34804	35420	29151	37402	44954	23115	22151	32817	28814	29316	40746	33566	33744
XANTHOSINE (CAS# 146-80-5); (M-H)-	2960		4132	1354		2278	1750		1370		2051				5579	1726		1517	2561			2953	3406		2229	1983	4168	2199	2480		3847	3061
XYLOSE (CAS# 58-86-6); (M+HCOO)-		46654		50996				42587	73131	55610	61229						26911	31417		51533	48121		55173	1289	36377	58588		60667		48547	57416	57607
ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)-	423722	327855	481299	435416	540753	550076	554749	555605	526450	573388	557910	563130	521914	521322	567860	544153	244924	460312	525986	577193	568128	491625	558494	567178	605588	552627	592312	596424	421338	606135	607430	593783
ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)-	796044	611279	912069	791511	942518	975522	939404	996848	943667	1013680	994544	1024521	920267	941093	1024847	957338	432466	821574	901976	1033738	1029917	889397	1000568	983351	1023351	904124	1007147	1000165	656567	972134	948666	916514
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
(2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M-H)-	125.0231	0.957		339
(S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)-	130.0633	4.416		47
1-HYDROXY-2-NAPHTHOATE (CAS# 86-48-6); (M-H)-	188.0472	15.696		6844
1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)-	281.1115	2.945		27476
1-METHYLADENOSINE (CAS# 15763-06-1); (M+HCOO)-	281.1126	2.936		27476
1-METHYLXANTHINE (CAS# 6136-37-4); (M-H)-	166.0503	2.462		80220
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+HCOO)-	356.2899	22.652		5283468
10-HYDROXYDECANOATE (CAS# 1679-53-4); (M-H)-	188.14	13.534		6991989
11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)-	346.2142	15.394		440707
16:0 LYSO PC (CAS# 17364-16-8); (M+CL)-	495.3342	22.213		460602
16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)-	495.333	22.214		460602
16:0-18:0 PC (CAS# 59403-51-9); (M+CL)-	761.5981	25.302		18631368
18:0 LYSO-PE (CAS# 69747-55-3); (M-H)-	481.3169	22.622		9547068
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)-	164.0699	0.74		439268
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)-	118.0622	3.449		853180
2-HYDROXYBUTYRATE (CAS# ); (M-H)-	104.0477	1.76		11266
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)-	146.0574	3.532		12046
2-METHYLMALEATE (CAS# 498-23-7); (M-H)-	130.0268	2.449		643798
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)-	182.0576	3.771		9378
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)-	162.0517	1.514		1662
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M-H)-	122.0368	4.886		101
3-HYDROXYKYNURENINE (CAS# 2147-61-7); (M-H)-	224.078	1.357		11811
3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)-	152.0472	7.456		12122
3-METHOXY-4-HYDROXYMANDELATE (CAS# 55-10-7); (M-H)-	198.0544	1.987		736172
3-METHOXYTYROSINE (CAS# 4214-13-5); (M-H)-	211.0836	1.936		9307
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)-	146.0574	3.532		12284
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)-	160.0733	5.687		12292
3-METHYLXANTHINE (CAS# 1076-22-8); (M-H)-	166.0496	2.398		70639
3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+CL)-[-H2O]	318.2553	20.824		92787
3BETA-HYDROXYANDROST-5-EN-17-ONE 3-SULFATE (CAS# ); (M-H)-	368.1665	15.655		12594
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)-	145.0736	1.795		18189
4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)-	231.0207	2.438		83939
4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M-H)-	122.0368	4.887		126
4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)-	138.0316	3.976		135
4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)-	130.0633	4.814		70
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)-	130.0633	4.814		70
4-NITROBENZOIC ACID (CAS# 62-23-7); (M-H)-	167.0218	8.437		101532566
4-NITROPHENOL (CAS# 100-02-7); (M-H)-	139.0267	6.961		980
4-PYRIDOXATE (CAS# 82-82-6); (M-H)-	183.0525	1.84		6723
5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)-	251.102	2.465		439182
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)-	297.092	4.221		439176
5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M-H)-	361.1092	12.263		119560
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)-	220.0829	1.734		439280
5-VALEROLACTONE (CAS# 542-28-9); (M+HCOO)-	100.0523	2.065		10953
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)-	160.0733	5.687		385
ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M-H)-	151.0631	3.028		1983
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)-	347.0598	0.907		6083
ADIPIC ACID (CAS# 124-04-9 ); (M-H)-	146.0574	3.532		196
ALLANTOIN (CAS# 97-59-6); (M-H)-	158.0449	0.624		439714
ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O]	180.0634	1.514		439507
ALPHA-HYDROXYISOBUTYRIC ACID (CAS# 594-61-6); (M-H)-	104.0477	1.76		440873
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)-	278.2229	22.816		5280934
ARABITOL (CAS# 7643-75-6); (M+HCOO)-	152.0693	0.714		94154
ARACHIDIC ACID (CAS# 506-30-9); (M-H)-	312.3026	23.55		10467
ARACHIDONATE (CAS# 506-32-1); (M-H)-	304.2408	22.668		444899
AZELAIC ACID (CAS# 123-99-9); (M-H)-	188.1047	10.716		2266
BEHENIC ACID (CAS# 112-85-6); (M-H)-	340.3335	24.057		8215
BENZOATE (CAS# 65-85-0); (M-H)-	122.0368	4.887		243
BETA-MALTOSE (CAS# 69-79-4); (M+CL)-	342.1144	0.651		439186
BILIVERDIN (CAS# 114-25-0); (M-H)-	582.2522	18.564		5280353
CATECHOL (CAS# 120-80-9); (M-H)-	110.0368	2.542		289
CELLOBIOSE (CAS# 528-50-7); (M+CL)-	342.1144	0.651		294
CHOLATE (CAS# 81-25-4); (M+CL)-	408.2867	20.35		221493
CHOLATE (CAS# 81-25-4); (M-H)-	408.287	20.349		221493
CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)-	310.2874	23.221		5282768
CIS-ACONITATE (CAS# 585-84-2); (M-H)-	174.0169	1.174		643757
CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)-	282.2565	22.891		5282761
CIS-ZEATIN (CAS# 1637-39-4); (M+CL)-	219.1119	3.76		688597
CIS-ZEATIN (CAS# 1637-39-4); (M-H)-	219.1122	3.76		688597
CITRAMALATE (CAS# 2306-22-1); (M-H)-	148.0374	1.386		441696
CITRATE (CAS# 77-92-9); (M-H)-	192.028	0.999		311
CITRULLINE (CAS# 372-75-8); (M-H)-	175.096	0.615		9750
CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)-	346.2134	15.393		5753
CORTISOL (CAS# 50-23-7); (M+CL)-	362.209	13.803		5754
CORTISOL (CAS# 50-23-7); (M+HCOO)-	362.2093	13.8		5754
CORTISONE (CAS# 53-06-5); (M+CL)-	360.1935	13.368		222786
CORTISONE (CAS# 53-06-5); (M+HCOO)-	360.1932	13.368		222786
CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)-	142.0992	10.716		15091
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+CL)-	488.1077	0.731		13804
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)-	150.0538	0.621		66308
D-LYXOSE (CAS# 1114-34-7); (M+HCOO)-	150.0538	0.621		65550
D-LYXOSE (CAS# 1114-34-7); (M-H)-	150.0533	0.668		65550
D-ORNITHINE (CAS# 348-66-3); (M-H)-	132.0898	0.615		6262
DECANOATE (CAS# 334-48-5); (M-H)-	172.1463	19.791		2969
DEHYDROASCORBATE (CAS# 490-83-5); (M-H)-	174.0175	0.848		210328
DEOXYADENOSINE (CAS# 16373-93-6); (M+CL)-	251.1014	1.782		13730
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+CL)-	392.2895	21.677		222528
DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)-	392.2923	21.674		222528
DEOXYCYTIDINE (CAS# 951-77-9); (M-H)-	227.0904	0.673		13711
DEOXYURIDINE (CAS# 951-78-0); (M+CL)-	228.076	1.564		13712
DIACETYL (CAS# 431-03-8); (M+HCOO)-	86.0368	2.027		650
DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)-	328.241	22.66		445580
EDTA (CAS# 60-00-4); (M-H)-	292.0922	0.846		6049
ELAIDIC ACID (CAS# 112-79-8); (M-H)-	282.2565	22.891		637517
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)-	480.3444	19.782		115196
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)-	480.3448	19.782		115196
ERUCIC ACID (CAS# 112-86-7); (M-H)-	338.3179	23.625		5281116
ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)-	132.0421	2.731		11756
FRUCTOSE (CAS# 57-48-7); (M+HCOO)-	180.064	0.589		5984
GALACTARATE (CAS# 526-99-8); (M-H)-	210.0374	0.898		3037582
GALACTURONIC ACID (CAS# 91510-62-2); (M-H)-	194.0423	0.62		84740
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)-	86.0368	2.027		7302
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)-	278.2229	22.819		5280933
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)-	346.1398	8.456		6466
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)-	346.1408	8.457		6466
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)-	346.1414	8.456		6466
GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O]	210.0395	0.984		33037
GLUCARIC ACID (CAS# 87-73-0); (M-H)-	210.0374	0.898		33037
GLUCONIC ACID (CAS# 526-95-4); (M-H)-	196.0593	0.621		10690
GLUCURONIC ACID (CAS# 6556-12-3); (M-H)-	194.0423	0.62		94715
GLUTAMATE (CAS# 56-86-0); (M-H)-	147.053	0.647		33032
GLUTAMINE (CAS# 56-85-9); (M-H)-	146.07	0.592		5961
GLUTARATE (CAS# 110-94-1); (M-H)-	132.0422	2.027		743
GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O]	90.0309	1.512		79014
GLYCOCHOLATE (CAS# 475-31-0); (M-H)-	465.3072	18.884		10140
GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M-H)-	433.3184	21.749		115245
HEPTADECANOATE (CAS# 506-12-7); (M-H)-	270.2559	22.978		10465
HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)-	396.3962	25.66		10469
HIPPURATE (CAS# 495-69-2); (M-H)-	179.0579	4.775		464
HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)-	392.2924	22.844		5283820
HYPOXANTHINE (CAS# 68-94-0); (M-H)-	136.0385	1.025		790
IBUPROFEN (CAS# 15687-27-1); (M-H)-	206.1302	18.847		114864
IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M-H)-	236.1037	13.012		10444113
INDOLE-3-ACETATE (CAS# 87-51-4); (M-H)-	175.0627	8.364		802
INOSINE (CAS# 58-63-9); (M+CL)-	268.082	1.807		6021
INOSINE (CAS# 58-63-9); (M-H)-	268.0833	1.755		6021
INOSINE 5'-DIPHOSPHATE (CAS# 86-04-4); (M-H)-	428.0153	0.823		6831
ISOCITRATE (CAS# 320-77-4); (M-H)-	192.0287	0.748		5318532
ISOLEUCINE (CAS# 73-32-5); (M-H)-	131.0939	1.55		6306
KYNURENINE (CAS# 343-65-7); (M-H)-	208.0837	2.126		161166
L-ARGININE (CAS# 74-79-3); (M-H)-	174.1118	0.583		6322
L-CARNITINE (CAS# 541-15-1); (M+CL)-	161.104	0.615		10917
L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O]	196.0586	0.668		152304
L-GULONATE (CAS# 6322-07-2); (M-H)-	196.0593	0.621		152304
L-HISTIDINE (CAS# 71-00-1); (M-H)-	155.0702	0.587		6274
L-ORNITHINE (CAS# 70-26-8); (M-H)-	132.0898	0.615		6262
L-RHAMNOSE (CAS# 10030-85-0); (M+CL)-	164.0699	0.736		25310
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)-	206.083	3.498		16217285
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)-	138.0444	5.292		227
LACTOSE (CAS# 63-42-3); (M+CL)-	342.1144	0.651		440995
LAURIC ACID (CAS# 143-07-7); (M-H)-	200.1777	21.721		3893
LEUCINE (CAS# 328-39-2); (M-H)-	131.0939	1.552		6106
LIGNOCERIC ACID (CAS# 557-59-5); (M-H)-	368.3649	24.736		11197
LINOLEATE (CAS# 60-33-3); (M-H)-	280.2411	22.692		5280450
LITHOCHOLIC ACID (CAS# 434-13-9); (M+HCOO)-	376.2995	22.264		9903
LYSINE (CAS# 56-87-1); (M-H)-	146.1042	0.593		5962
MALATE (CAS# 97-67-6); (M-H)-	134.0228	0.722		222656
MALTOSE (CAS# 69-79-4); (M+CL)-	342.1144	0.651		439186
MANDELIC ACID (CAS# 611-71-2); (M-H)-	152.0469	6.855		11914
MELIBIOSE (CAS# 585-99-9); (M+CL)-	342.1144	0.651		440658
METHIONINE (CAS# 63-68-3); (M-H)-	149.0499	0.944		6137
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)-	194.0783	0.616		94214
METHYLMALONATE (CAS# 516-05-2); (M-H)-	118.027	1.295		487
MEVALONIC ACID (CAS# 674-26-0); (M-H)-	148.0724	1.593		439230
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)-	146.0574	3.532		73917
MYRISTIC ACID (CAS# 544-63-8); (M-H)-	228.2096	22.415		11005
MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)-	226.1933	22.021		5281119
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)-	246.0992	7.901		439917
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)-	191.0607	4.057		448580
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)-	147.053	0.647		65249
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)-	131.0581	1.476		88064
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)-	175.0484	0.696		65065
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)-	173.1041	6.945		75619
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)-	207.0887	7.692		74839
N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)-	117.0436	0.81		1097
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)-	309.1064	0.686		439197
N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (M+CL)-	279.1299	3.429		13998612
N-ETHYLMALEIMIDE (CAS# 128-53-0); (M-H)-	125.0472	3.413		4362
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)-	147.053	0.647		4376
N-OLEOYLGLYCINE (CAS# 2601-90-3); (M-H)-	339.2784	22.527		6436908
NERVONIC ACID (CAS# 506-37-6); (M-H)-	366.3496	24.134		5281120
NICOTINATE (CAS# 59-67-6); (M-H)-	123.0332	0.827		938
NONANOATE (CAS# 112-05-0); (M-H)-	158.1304	18.323		8158
NORLEUCINE (CAS# 327-57-1); (M-H)-	131.0939	1.552		21236
OLEIC ACID (CAS# 112-80-1); (M-H)-	282.2565	22.891		445639
OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M-H)-	216.1724	16.989		79034
OMEPRAZOLE (CAS# 73590-58-6); (M-H)-	345.1137	11.068		4594
OMEPRAZOLE SULFONE (CAS# 88546-55-8); (M-H)-	361.1095	12.263		145900
OXALOACETATE (CAS# 328-42-7); (M-H)-[-H2O]	132.0048	0.742		970
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (2M-H)-	327.094	2.196		83944
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M-H)-	327.0957	2.195		83944
PALATINOSE (CAS# 343336-76-5); (M+CL)-	342.1144	0.651		439559
PALMITATE (CAS# 57-10-3); (M-H)-	256.2408	22.812		985
PALMITOLEIC ACID (CAS# 373-49-9); (M-H)-	254.2251	22.545		445638
PANTOTHENATE (CAS# 79-83-4); (M-H)-	219.1105	3.271		6613
PARAXANTHINE (CAS# 611-59-6); (M-H)-	180.0646	4.351		4687
PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)-	136.0522	3.771		999
PHENYL ACETATE (CAS# 122-79-2); (M-H)-	136.0524	3.768		999
PHENYLALANINE (CAS# 63-91-2); (M-H)-	165.0787	2.461		6140
PHENYLPYRUVATE (CAS# 156-06-9); (M-H)-	164.0463	5.402		997
PHTHALATE (CAS# 88-99-3); (M-H)-	166.0264	4.905		1017
PHYTANATE (CAS# 14721-66-5); (M-H)-	312.3018	23.227		10380830
PICOLINIC ACID (CAS# 98-98-6); (M-H)-	123.0332	0.827		1018
PROPYNOATE (CAS# 471-25-0); (M-H)-	70.0053	0.873		10110
PTERIN (CAS# 2236-60-4); (M-H)-	163.048	1.692		73000
PURINE (CAS# 120-73-0); (M-H)-	120.0435	1.558		1044
RAFFINOSE (CAS# 512-69-6); (M+CL)-	504.1666	0.679		439242
RETINOATE (CAS# 302-79-4); (M-H)-	300.2116	22.242		444795
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)-	384.12	1.455		439155
SALICYLATE (CAS# 69-72-7); (M-H)-	138.0316	8.177		338
SALICYLURIC ACID (CAS# 487-54-7); (M-H)-	195.0535	6.18		10253
SEBACIC ACID (CAS# 111-20-6); (M-H)-	202.1204	12.937		5192
STACHYOSE (CAS# 54261-98-2); (M+CL)-	666.2174	0.763		439531
STEARATE (CAS# 57-11-4); (M-H)-	284.272	23.147		5281
SUBERIC ACID (CAS# 505-48-6); (M-H)-	174.0888	8.237		10457
SUCCINATE (CAS# 110-15-6); (M-H)-	118.027	1.295		1110
SUCROSE (CAS# 57-50-1); (M+CL)-	342.1144	0.651		5988
TAURINE (CAS# 107-35-7); (M-H)-	125.0155	0.598		1123
THEOPHYLLINE (CAS# 58-55-9); (M-H)-	180.0646	4.351		2153
THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O]	119.0594	0.647		6288
THYMIDINE (CAS# 50-89-5); (M+CL)-	242.0893	2.391		5789
THYMIDINE (CAS# 50-89-5); (M+HCOO)-	242.0902	2.431		5789
THYROXINE (CAS# 51-48-9); (M-H)-	776.6849	16.092		5819
TRANS-ACONITATE (CAS# 4023-65-8); (M-H)-	174.0169	1.174		444212
TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)-	282.2565	22.891		5281127
TRIACONTANOIC ACID (CAS# 506-50-3); (M-H)-	452.4572	28.84		10471
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O]	176.0306	1.05		14925
TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)-	354.349	24.371		17085
TRIDECANOIC ACID (CAS# 638-53-9); (M-H)-	214.1927	22.132		12530
TRYPTOPHAN (CAS# 73-22-3); (M-H)-	204.0889	3.507		6305
TYROSINE (CAS# 60-18-4); (M-H)-	181.0741	1.267		6057
URATE (CAS# 69-93-2); (M-H)-	168.0297	0.965		1175
URIDINE (CAS# 58-96-8); (M+CL)-	244.0699	1.325		6029
URIDINE (CAS# 58-96-8); (M+HCOO)-	244.0705	1.323		6029
URIDINE (CAS# 58-96-8); (M-H)-	244.0699	1.325		6029
UROCANATE (CAS# 104-98-3); (M-H)-	138.0422	0.681		736715
URSODIOL (CAS# 128-13-2); (M+HCOO)-	392.292	21.565		31401
URSODIOL (CAS# 128-13-2); (M-H)-	392.2924	21.669		31401
XANTHINE (CAS# 69-89-6); (M-H)-	152.0341	1.236		1188
XANTHOSINE (CAS# 146-80-5); (M-H)-	284.0757	2.24		64959
XYLOSE (CAS# 58-86-6); (M+HCOO)-	150.0538	0.631		135191
ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)-	219.112	3.76		449093
ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)-	219.1122	3.76		449093
METABOLITES_END
#END