#METABOLOMICS WORKBENCH araskind_20170619_111206 DATATRACK_ID:991 STUDY_ID:ST000696 ANALYSIS_ID:AN001080 PROJECT_ID:PR000493
VERSION             	1
CREATED_ON             	July 1, 2017, 4:28 pm
#PROJECT
PR:PROJECT_TITLE                 	Brain-Immune system-Gut Interaction Studies
PR:PROJECT_TYPE                  	MS analysis
PR:PROJECT_SUMMARY               	Brain-Immune system-Gut Interaction in Chronic Mild Stress
PR:INSTITUTE                     	University of Virginia
PR:DEPARTMENT                    	Neuroscience
PR:LABORATORY                    	Kipnis Lab
PR:LAST_NAME                     	Kipnis
PR:FIRST_NAME                    	Jonathan
PR:ADDRESS                       	Charlottesville, VA
PR:EMAIL                         	kipnis@virginia.edu
PR:PHONE                         	434-982-3858
#STUDY
ST:STUDY_TITLE                   	Brain-Immune system-Gut Interaction in Chronic Mild Stress (CMS +/- Lacto)
ST:STUDY_TYPE                    	MS analysis
ST:STUDY_SUMMARY                 	Mice were devided into three groups (Naive untreated, Stressed untreated,
ST:STUDY_SUMMARY                 	Stressed + Lacto). The stressed groups were subjected to unpredictable chronic
ST:STUDY_SUMMARY                 	mild stress for seven weeks. Three weeks into the protocol, the +Lacto groups
ST:STUDY_SUMMARY                 	were administered probiotic Lactobacillus daily.
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                    	5
ST:TOTAL_SUBJECTS                	16
#SUBJECT
SU:SUBJECT_TYPE                  	Mouse
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	SU0005237	S00016738	stress:N | treatment:None	
SUBJECT_SAMPLE_FACTORS           	SU0005238	S00016739	stress:N | treatment:None	
SUBJECT_SAMPLE_FACTORS           	SU0005239	S00016740	stress:N | treatment:None	
SUBJECT_SAMPLE_FACTORS           	SU0005240	S00016741	stress:N | treatment:None	
SUBJECT_SAMPLE_FACTORS           	SU0005241	S00016742	stress:N | treatment:None	
SUBJECT_SAMPLE_FACTORS           	SU0005242	S00016743	stress:Y | treatment:None	
SUBJECT_SAMPLE_FACTORS           	SU0005243	S00016744	stress:Y | treatment:None	
SUBJECT_SAMPLE_FACTORS           	SU0005244	S00016745	stress:Y | treatment:None	
SUBJECT_SAMPLE_FACTORS           	SU0005245	S00016746	stress:Y | treatment:None	
SUBJECT_SAMPLE_FACTORS           	SU0005246	S00016747	stress:Y | treatment:None	
SUBJECT_SAMPLE_FACTORS           	SU0005247	S00016748	stress:Y | treatment:+Lacto	
SUBJECT_SAMPLE_FACTORS           	SU0005248	S00016749	stress:Y | treatment:+Lacto	
SUBJECT_SAMPLE_FACTORS           	SU0005249	S00016750	stress:Y | treatment:+Lacto	
SUBJECT_SAMPLE_FACTORS           	SU0005250	S00016751	stress:Y | treatment:+Lacto	
SUBJECT_SAMPLE_FACTORS           	SU0005251	S00016752	stress:Y | treatment:+Lacto	
SUBJECT_SAMPLE_FACTORS           	SU9999996	S00017167	stress:POOLED | treatment: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	S00016738	S00016739	S00016740	S00016741	S00016742	S00016743	S00016744	S00016745	S00016746	S00016747	S00016748	S00016749	S00016750	S00016751	S00016752
Factors	stress:N | treatment:None	stress:N | treatment:None	stress:N | treatment:None	stress:N | treatment:None	stress:N | treatment:None	stress:Y | treatment:None	stress:Y | treatment:None	stress:Y | treatment:None	stress:Y | treatment:None	stress:Y | treatment:None	stress:Y | treatment:+Lacto	stress:Y | treatment:+Lacto	stress:Y | treatment:+Lacto	stress:Y | treatment:+Lacto	stress:Y | treatment:+Lacto
(-)-COTININE (CAS# 486-56-6); (M+H)+	400024				907065		819455			584847	1571799	360194		1198553	588006
(-)-SALSOLINOL (CAS# 27740-96-1); (M+H)+		9925				8834								10015	
(2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M+H)+					2570										
1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+	13387			6215	10409		1378					2980		3476	1745
1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+	3187	8078									3508				
1-METHYLXANTHINE (CAS# 6136-37-4); (M+H)+														3036	
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+						4566									
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O]	32429		71814	65368	24654	4390	9412	6131	7127	11012		3498	49880		
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+	932440	789945	454891	518303	509913	1198943	949339	1104512	657314	367621	1569792	1105808	480871	570692	823334
10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+NA)+	84794				111355	314357	259273			279210		205161			189440
11-DEOXYCORTICOSTERONE (CAS# 64-85-7); (M+NA)+															82989
11-DEOXYCORTISOL (CAS# 152-58-9); (M+H)+		1223	15538	12210							10176	13390	9800	10442	
11-DEOXYCORTISOL (CAS# 152-58-9); (M+NA)+	259286		508318	421657			216014	286916	326721	245350	341146	421136	349197	332054	
16:0 LYSO PC (CAS# 17364-16-8); (M+H)+	844553	1582319	1635503	272026	828097	408295	279290	424462	1001330	1624152	1619048	1422648	1337080	208357	599799
16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+	2333430	3792311	4052563	5315825	14100000	4511928	3413519	5500630	3928908	223813	13900000	3367225	3461237	4928650	4920060
16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+	18820		30833	34079		76175	54362		27650			20543	302932	100428	
18:0 LYSO-PE (CAS# 69747-55-3); (2M+NA)+												1421			
18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+						8604			5755						
18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+	19749			19776	19892	12896	14310	8078				17046			20332
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+		847075	743406	821680	542735							1061649			
2'-DEOXYINOSINE (CAS# 890-38-0); (2M+NA)+														1859	
2'-DEOXYINOSINE (CAS# 890-38-0); (M+NA)+						2967								54030	
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+NA)+		102686		96756	106677	127707	106556			66253		91510	98839	16615	99872
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M+NA)+	48192	107159	68879	93778	46011	95304	100425	116551	155859	84665	106695	84491	71145		143929
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M+H)+									2604						
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M+NA)+			6464								3776		5903		
2-HYDROXYBUTYRATE (CAS# ); (M+NA)+	59854	93289	92833	65008	46777	80517	81397	122154	138903	114078	87908		71679	100425	97690
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+H)+													2782		
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+NA)+	91307	121384		113862	43372	188673	164259	147899	197768	137711	151754	96477	121472	196290	187138
2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O]	91214	10278	49697		102399	53634	19593	78659	15404	27261	4378	48002	56790	6845	17770
20:0 LYSO PC (CAS# 108341-80-6); (M+H)+			12973					3565							
20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+		216501	307623	41031	100346	14206	99645	295141	221447	147609	355255	71125		195186	40548
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+		5214								19262		15524			
25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+H)+[-H2O]	8260	3131				1033	1076	1198	4623	14752		4516			
25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+NA)+							1530								
3'-CMP (CAS# 63-37-6); (M+H)+			5182												
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+H)+	5905		30245	12462	15452	30463	41303	40296	19307	13545	32991	16840	45482	27778	
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA)+	73549	41732	62759	63809	26284	70393	88646	86606	57181	60696	60313	35253	57435	52831	68512
3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+H)+[-H2O]			8613		5645	17294			3180				11255		
3-DEHYDROXYCARNITINE (CAS# 407-64-7); (M+H)+	87391	52628	73875		178953	28669			83814	68537	59491				61616
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+	2950			10232											
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+NA)+	18014	5644	35965			13402	1347					10871	7778	2799	5104
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O]	522024	807275	682826	777725	276347	953897	1009218	1038548	1112826	819101	980077	694946	762354	908371	914037
3-HYDROXYBENZYL ALCOHOL (CAS# 620-24-6); (M+H)+	8030	10607		10366		19619	16831	15881	20984	14478	15183	9058	13125	18993	17316
3-HYDROXYPROPANOATE (CAS# 503-66-2); (M+NA)+	21470				23736										
3-METHOXYTYROSINE (CAS# 4214-13-5); (M+H)+	6002				5979		3747		10694		4214				
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+H)+													2782		
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+NA)+	91307	121384		113862	43259	188524	164259	147561	197768	137711	151754	96477	121472	196290	187138
3-METHYLADENINE (CAS# 5142-23-4); (M+H)+														1115	
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+H)+[-H2O]						4441	4279		5335	3048	3851		2865	5125	
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+	97965	122115	153198	194110	48234	324976	263632	255041	316712	187927	172161	88059	196266	312813	262344
3-METHYLHISTAMINE (CAS# 644-42-8); (M+H)+	22694	15457	13386	10696	12324	12937	18284	13429	7836	9004	9917	18006	11124	9318	15366
3-METHYLXANTHINE (CAS# 1076-22-8); (M+H)+	24764	44037	21315	21395	7629	26255	37774	45739	61968	105998	29306	26476	34940	50321	51021
3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M+H)+							3514		7290	15091					
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+	20105	24388													
4-AMINOBENZOATE (CAS# 150-13-0); (M+H)+	10449			1068	1578	7326			9993				3571	14581	
4-COUMARATE (CAS# 501-98-4); (M+H)+								2615					2094		
4-COUMARATE (CAS# 501-98-4); (M+H)+[-H2O]		4253			1126								1671		1594
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M+H)+	63409	35597	104055	29788	19910	44667	60709	44195		48371		23296	30405	29412	26713
4-HYDROXY-3-METHOXY-BENZENEMETHANOL (CAS# 498-00-0); (M+H)+[-H2O]			26133	9666	3542					26626	21777				
4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+											1269	1244			
4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M+H)+								2656					4390		
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+	26144	106430	42346	118891		126335	60858	122611	104051	69064	22506	73862	128681	20468	60904
4-PYRIDOXATE (CAS# 82-82-6); (M+H)+	21202												14309		30208
4-PYRIDOXATE (CAS# 82-82-6); (M+H)+[-H2O]	10820				6173							3426			
4-PYRIDOXATE (CAS# 82-82-6); (M+NA)+		4356	5972	4189		4058		2722	7127	3966	3711	2794	1289		5258
4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M+H)+		9032													
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+	34158		38867		17599	59283	46039		52917	59107	37956	37734	64633	43700	
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+	20894												27800		
5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+											1269	1244			
5-AMINOLEVULINATE (CAS# 106-60-5); (M+NA)+										11763					
5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+	941061	657356	3901441	938058	2629677	806890	730410	699189	815600	736392	798856	874222	756468	704205	871900
5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+											2799			4634	
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M+H)+		57121	68591	80895				86357	53737	26889	24157	30474	105569	22110	38470
5-METHYLCYTOSINE (CAS# 554-01-8); (2M+H)+													1113		
5-OXOPROLINE (CAS# 4042-36-8); (M+H)+		336822	424957	401878	246126	196518	323240		349585	150870	170037	183481	330833	392076	523247
5-OXOPROLINE (CAS# 4042-36-8); (M+NA)+					163889		118508					147263			
5-VALEROLACTONE (CAS# 542-28-9); (M+H)+							1569								
5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O]	73808	133739	149805	144912	69295	220615	151537	273117	238030	152718	168435	139314	94154	115069	132236
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+H)+[-H2O]						4415	4276		5579	3060	3851		2874	5082	
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+	97815	170788	153198	194110	58260	324976	263632	255041	316712	221881	239678	151323	196266	312813	262344
6-HYDROXYDOPAMINE (CAS# 0); (2M+H)+[-H2O]					1672		4638					2160			6319
ABRINE (CAS# 526-31-8); (M+H)+	1155														
ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+NA)+			2648		3383	7553		2893			4743				2896
ADENINE (CAS# 73-24-5); (M+H)+	84240	80593	64810			55889					63781	72060	113095		64014
ADENOSINE (CAS# 58-61-7); (M+H)+		847075	743406	821680	542735							1061649			
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (2M+H)+	3328		8631	6674					2616	5829	5404	3722	16468		
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+	906384	1252610	1316715	994479	309559	871941	772724	1013557	632869	1056624	1064568	1131445	1851702	88295	1183350
ADENOSINE 5'-PHOSPHOSULFATE (CAS# 485-84-7); (M+NA)+			1635												
ADIPIC ACID (CAS# 124-04-9 ); (M+H)+													2782		
ADIPIC ACID (CAS# 124-04-9 ); (M+NA)+	91307	121384		113862	43259	188524	164259	147561	197768	137711	151754	96477	121472	196290	187138
AHBA (CAS# 76045-71-1); (M+H)+										49883					
ALANINE (CAS# 56-41-7); (M+H)+	48993	26757	33353		25491	4801		16461	23512	23568	23946	16486	6920	22091	34194
ALDOSTERONE (CAS# 52-39-1); (M+NA)+		28510					30192			28625	3335	20393	46212	14774	34148
ALLANTOIN (CAS# 97-59-6); (M+NA)+	42681	17836	48353	55326	8535	3769		48525	23161	14181	19964	36645			
ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O]	2950			10232											
ALLOSE (CAS# 2595-97-3); (M+NA)+[-H2O]	18014	5644	35965			13402	1347					10871	7778	2799	5104
ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M+NA)+										1100					
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+	121471	61176	199743	247381	152714	33368	49093	69511	35295	81463	62584	61743	81013	105753	67095
ANTHRANILATE (CAS# 118-92-3); (M+H)+							10170		1490			4872	8017		8558
ARABINOSE (CAS# 147-81-9); (M+NA)+			77963	28836	35654	6372		59987	8265	17886	77557	26660	26746	118414	65721
ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O]	163634		416230	217258		424386	742775	682755	846814	407308	564250	225661	577595	495834	419446
ASPARAGINE (CAS# 70-47-3); (M+H)+							1510		7290	15091					
ASPARAGINE (CAS# 70-47-3); (M+NA)+					71637		65681	38006			51698	28269			49952
AZELAIC ACID (CAS# 123-99-9); (M+H)+[-H2O]	196940	333848	338880	373709	161488	556547	405490	467478	539287	457466	459457	290136	386511	534659	483176
AZELAIC ACID (CAS# 123-99-9); (M+NA)+	7276215	11200000	11100000	11900000	5929488	16000000	12900000	14200000	15500000	14100000	14100000	9964529	12400000	16100000	13600000
BENZOATE (CAS# 65-85-0); (M+H)+				3107				4107					4252		
BETA-ALANINE (CAS# 107-95-9); (M+H)+	18741	8176	7549	34022	14562	36075		35043	8472	9111	7785	14991	22267	7987	8774
BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M+H)+					1084										
BETA-MALTOSE (CAS# 69-79-4); (M+NA)+	13126	6340	9199	8702	8998	6553	12702	11803		6231	10990		8568	4349	9668
BETAINE (CAS# 107-43-7); (M+H)+	938917	657356	3902407	938078	2626482	806871	730410	826270	740717	736392	798856	874152	800051	704204	871921
BETAINE (CAS# 107-43-7); (M+NA)+	635150	364034	347737	494690	858439	478858	440657	354321	463639	346027	454242	727755	327077	498345	623692
BILIRUBIN (CAS# 635-65-4); (M+H)+[-H2O]			4952								55742		3326		112902
BILIVERDIN (CAS# 114-25-0); (M+H)+										1484					
BIOTIN (CAS# 58-85-5); (M+NA)+												7354			
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+	530777	166125	183436	69537	1118830		57534	68221	173975	296518	877252	218982	284395	913016	14164
BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M+H)+											1024				
BIURET (CAS# 108-19-0); (M+NA)+							14188							10264	
BOC-ALA-OH (CAS# 15761-38-3); (M+NA)+					1392										
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+H)+											2639				4482
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+NA)+			1175												
CAFFEINE (CAS# 58-08-2); (M+H)+			1312					4719						8722	
CAFFEINE (CAS# 58-08-2); (M+NA)+			15244				8459	12995	14869	7973	10577	9892		21813	21512
CARNOSINE (CAS# 305-84-0); (M+H)+	2082		3472												
CELLOBIOSE (CAS# 528-50-7); (M+NA)+	13126	6340	8194	8702	8998	5520	12702	10172		5123	10990		6144	4349	10510
CHOLATE (CAS# 81-25-4); (2M+H)+					14721										
CHOLATE (CAS# 81-25-4); (2M+H)+[-H2O]					3932										
CHOLATE (CAS# 81-25-4); (2M+NA)+					158405		7508		5865	11264					
CHOLATE (CAS# 81-25-4); (M+NA)+	32511	12839	226627	74521	2211681	120374	376866	103408	370754	507784	251971	65546		31025	84825
CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O]	72449	133778	149805	144912	69357	220615	151537	273117	238030	152696	168166	139397	94154	115064	132236
CHOLINE (CAS# 62-49-7); M+	24328	26686	72393	67908	77848	57587	48393	78801	48275	52793	51174	39934	75852	34448	42164
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+		5575		8481							9499		9761	9349	
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+NA)+	2986					1858			3449						
CINNAMIC ACID (CAS# 140-10-3); (M+H)+[-H2O]				7484						26108			3688	14332	
CIS-ZEATIN (CAS# 1637-39-4); (M+H)+	4374901	8262056	7876360	7739488	4461384	8703114	8235955	8494788	9806647	8256120	7988330	6391863	7025971	7922468	8137483
CITRAMALATE (CAS# 2306-22-1); (2M+NA)+	5105											2478			
CITRATE (CAS# 77-92-9); (M+NA)+	295604	290362	327922	298120	152114	303460	182495	314487	363117	327010	345858	243127	229102	298181	290531
CITRULLINE (CAS# 372-75-8); (M+NA)+	22337	8913							11158	16288	19104	12301	14563	9775	
CMP (CAS# 63-37-6); (M+H)+			5182							1105					
CORTICOSTERONE (CAS# 50-22-6); (M+H)+			15538	14774							10176	13390	9800	10442	
CORTICOSTERONE (CAS# 50-22-6); (M+NA)+	259286		508318	421657			216014	286916	326721	245350	341146	421136	349197	332004	
CORTISOL 21-ACETATE (CAS# 50-03-3); (M+H)+						44992									
CORTISOL 21-ACETATE (CAS# 50-03-3); (M+NA)+		12351	31567		21172	32257		36658	54592	37844	23855	27136		44056	
CORTISONE (CAS# 53-06-5); (M+NA)+													19127		
CREATINE (CAS# 57-00-1); (M+H)+	716806	268539	768980	766301	784442	940961	716769	853919	277572	263554	325534	809177	597174	224254	258955
CREATININE (CAS# 60-27-5); (M+H)+		14690		4772									6486		
CREATININE (CAS# 60-27-5); (M+NA)+		78358				60431					72350				
CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+H)+					1010										
CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+H)+						9241									
CYCLOPENTANONE (CAS# 120-92-3); (2M+K)+										25976					
CYSTATHIONINE (CAS# 56-88-2); (M+H)+[-H2O]					1369										
CYSTINE (CAS# 56-89-3); (M+H)+					1078										
CYSTINE (CAS# 56-89-3); (M+NA)+								25712							
CYTIDINE (CAS# 65-46-3); (2M+H)+	5796	2138	1518	1993			1544	2484	4687	3014	1977	2530	1321	5291	
CYTIDINE (CAS# 65-46-3); (M+H)+	27757		22642						35272			26816	13161		
CYTOSINE (CAS# 71-30-7); (M+H)+				15181		5353			4150		7074	6867	3508	4385	
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+NA)+		42756	77963	28836	35654	6372		59987	8569	19670	77557	28648	29203	118414	65721
D-GALACTOSAMINE (CAS# 7535-00-4); (2M+NA)+		3443		3345		2345			2436						
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+NA)+										1100					
D-LYXOSE (CAS# 1114-34-7); (M+NA)+						6372			9172	19670			29203		
D-ORNITHINE (CAS# 348-66-3); (M+H)+	17547	7351	23414	10861	20936	14171		13251	13060	12882	14006		13317	10571	13378
D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O]	13126	6340	9199		4596		12702			2816	10990		3492	4349	5411
DEBRISOQUIN (CAS# 581-88-4); (M+H)+	71335		67210			38853	113346				145220	490471			
DECANOATE (CAS# 334-48-5); (2M+NA)+			19982		24912	7410			15195		15308	18476	28563		
DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+[-H2O]	55823	26079			31948							31028		30651	51794
DEOXYCHOLIC ACID (CAS# 83-44-3); (2M+NA)+										3231					
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+H)+			29535	25888			20527	19853		19702		18322			
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+					140891					166704				23339	
DEOXYCYTIDINE (CAS# 951-77-9); (2M+H)+	33973	11906	6552	11667	8103	8439	1994	8698	5748	7200		10623	9948	7280	14504
DEOXYCYTIDINE (CAS# 951-77-9); (M+H)+	20473	14039	10800	12432	8224		9063	18156			13785	12872			
DEOXYCYTIDINE (CAS# 951-77-9); (M+NA)+		8084	12066	18582	15167	13497		10668	15370	14704	6373	2655			10105
DEOXYURIDINE (CAS# 951-78-0); (M+NA)+	207006	221529	214744	343539	260183	199460	166138	171507	276341	247695	170822	206192	131164	56351	203766
DGMP (CAS# 902-04-5); (M+H)+	120035	224115	206276	148618	44300	143166	116277	194774	92799	188182	142627	188987	340187	19621	261101
DI-TERT-BUTYL DICARBONATE (CAS# 24424-99-5); (M+NA)+	1347		31290	24485		116090	5956	47118	81627		16008	22962	21494		50494
DIETHANOLAMINE (CAS# 111-42-2); (M+NA)+			9948												
DUMP (CAS# 964-26-1); (M+H)+	22273	18075		17773		23360	413292			13282		16657	16105	17677	16465
DUMP (CAS# 964-26-1); (M+NA)+							5193								
ELAIDIC ACID (CAS# 112-79-8); (M+NA)+		23307	54473	54431			23456	6433	15289	6966	7291	25431	21426		48369
EPINEPHRINE (CAS# 51-43-4); (M+H)+						43061		34441							
EPINEPHRINE (CAS# 51-43-4); (M+H)+[-H2O]	4953	9887													
ERUCIC ACID (CAS# 112-86-7); (M+NA)+														15126	
ERYTHRITOL (CAS# 149-32-6); (M+NA)+		18522		13335	23672	22709	36826	45958		14941		24420	22634	18458	44205
FERULATE (CAS# 1135-24-6); (M+H)+												1612	4703		
FRUCTOSE (CAS# 57-48-7); (M+NA)+	3546471	5274738	4082317	4850666	2711393	4533625	4913316	4537757	6692044	1858917	5371977	4996266	3311031	5630081	6104353
GALACTURONIC ACID (CAS# 91510-62-2); (M+NA)+[-H2O]		2845				1469									
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+H)+						1622	4077		1206						
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+	121471	61176	199743	247381	152714	33368	49093	69511	35295	81463	62584	61743	81013	105753	67095
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M+NA)+						1158									
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+						163973				159223				144222	
GLUCOSE (CAS# 50-99-7); (2M+NA)+				63492	9614		64585				66886	70414	36067	69212	76261
GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O]	13126	6340	9199		8998		12702			6231	10990		8568	4349	10510
GLUCOSE (CAS# 50-99-7); (M+NA)+	3534991	5031183	3911072	4518936	2660731	4331829	4913316	4402554	6692044	3418373	5192826	4996266	3130264	5630081	6074791
GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O]		31046		62030	35322	52125		85587	32383	22124	23887	61717	58729	30030	
GLUTAMINE (CAS# 56-85-9); (M+NA)+	66223	35766		30066	49091	34122	43078	47170		20864	38726	46104	41253	29231	36433
GLUTARATE (CAS# 110-94-1); (M+NA)+	51305	34373		23741		48345					36497		18124		
GLUTATHIONE (CAS# 27025-41-8); (M+H)+	129043	107720	156056	129281	49322	90865	54309	204360	159706	192562	106760	97431	360354	81436	170272
GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2	632578	492971	534383	506099	238575	346969	397684	717403	584554	702943	418954	483263	1414908	354683	587122
GLYCERALDEHYDE (CAS# 367-47-5); (2M+H)+[-H2O]				10232											
GLYCERALDEHYDE (CAS# 367-47-5); (2M+NA)+[-H2O]	18014		35965				1347					10871	7778		5104
GLYCINE (CAS# 56-40-6); (M+H)+				2393			4543	6426	24965	20988			5407	24797	21623
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+			18272		1939										
GLYCOCHOLATE (CAS# 475-31-0); (M+NA)+					34265			358126							
GUAIFENESIN (CAS# 93-14-1); (M+NA)+				7813											
GUANINE (CAS# 73-40-5); (M+H)+	143456	63640	91859	93541	97001	91622	75010	112816	60633	88412	77242	74749	97069	52455	99580
GUANOSINE (CAS# 118-00-3); (M+H)+	9859				6763	37343	35645	21434	46859		32941	15949		119140	
GUANOSINE (CAS# 118-00-3); (M+NA)+					1313										
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M+H)+	62896	64344	79586	73558	26684	66050	43044	78620	69814	80663	66720	51780	97082	19501	63215
HIPPURATE (CAS# 495-69-2); (M+H)+	2348846	3538066	3099484	3534722	1234083	4356987	4546350	4602746	5033794	3537475	4424033	3123131	3454064	3939390	3950071
HIPPURATE (CAS# 495-69-2); (M+NA)+	10800000	15700000	13500000	14900000	6109574	18100000	18700000	19100000	20000000	15700000	18100000	13900000	15000000	16800000	16500000
HISTAMINE (CAS# 51-45-6); (M+H)+	2123	1583		1683	3109	2793	1838	2356	2138	2545	1222	1487		1216	3317
HOMOGENTISATE (CAS# 451-13-8); (M+H)+	46266	79768	52089	64266	33325	94047	76054	106891	110197	88220	74766	60078	72658	136919	57746
HOMOSERINE (CAS# 672-15-1); (M+H)+		1165			1338	2123								2047	
HOMOSERINE (CAS# 672-15-1); (M+NA)+	1497				1395						1534				
HOMOVANILLATE (CAS# 306-08-1); (M+NA)+	8021	9686	9329			19632	12217		20040	15356	16071			21589	16521
HYPOXANTHINE (CAS# 68-94-0); (M+H)+	723699	193937	609170	230745		640932	642667	1266215	1332312	566552	828327	379463	1014703	858693	750648
HYPOXANTHINE (CAS# 68-94-0); (M+NA)+	161647		422797	221501	39564	426710	746415	642158	877265	409324	569552	225661	578122	497173	419788
IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+H)+[-H2O]	10513	58762		76311		156995	23211		36050			37441	65936		
IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+NA)+										16008					
INDOLE (CAS# 120-72-9); (2M+NA)+			5575												
INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+	1322056	278457	45044	6366	2885031	410271	2698088	86098	377892	1974370	4866081	1204595		3933153	1771790
INDOLE-3-ACETATE (CAS# 87-51-4); (M+H)+			5262			7753		5315					6653		3453
INDOLE-3-ACETATE (CAS# 87-51-4); (M+NA)+	5504		18224							21606			22776		
INDOLE-3-ETHANOL (CAS# 526-55-6); (M+H)+						2923									
INDOLE-3-PYRUVIC ACID (CAS# 392-12-1); (M+NA)+				5111							4494			4866	
INOSINE (CAS# 58-63-9); (M+H)+														801795	
INOSINE (CAS# 58-63-9); (M+NA)+	232468	132380	320744	168624	50139	441318	1071627	423804	564821			177705	279869	1105706	
ISOLEUCINE (CAS# 73-32-5); (M+H)+	6184113	20000000	28600000	19000000	4424940	24500000	23400000	26200000	26500000	19700000	24100000	17000000	21000000	22400000	25400000
ISOLEUCINE (CAS# 73-32-5); (M+NA)+	248940	140741	290865	427079	93046	618355	587398	433130	716769	185733	620288	212137		167542	183013
ITACONATE (CAS# 97-65-4); (M+H)+[-H2O]						2933		5081							
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+H)+	96526	244830	236287	235181	107137	427275	313671	163455	292579		243362	267654	210232	254762	232994
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+	659839	1550887	1662753	1555940	690995	1858347	1718716	1659486	2125642	1913793	1835923	1189474	1384342	1678625	1197360
KYNURENINE (CAS# 343-65-7); (M+H)+	153662	136825	250471	144375	103095	170275	161644	234913	220792	133313	177258	107083	117864	132345	152929
KYNURENINE (CAS# 343-65-7); (M+NA)+				9734	3771					5769	8178		2918	3024	7367
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+		1165	1264		1338	2123								2047	
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O]				6215				5836				2980		3476	1745
L-ARGININE (CAS# 74-79-3); (M+NA)+	40649	36745	39880		38985		46075	45179		33072			32228	40319	42494
L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M+H)+	15825				17110								8030		12309
L-CARNITINE (CAS# 541-15-1); (M+H)+	1575495	1434404	2084322	1814173	1686435	2792903	2019721	2102500	1379632	1056691	1140103	1682115	993569	1218595	2696783
L-HISTIDINE (CAS# 71-00-1); (M+H)+	59973	41785		28006	20480		2469	5581		3792	31349	5459	5268	3540	6678
L-HISTIDINE (CAS# 71-00-1); (M+NA)+	9851	4704		3323		3731	5992	3579		3366	4217	4462		4462	
L-ORNITHINE (CAS# 70-26-8); (M+H)+	17547	8689	23414	10861	20936	14171		13251	13060	12882	14006		13317	10571	13378
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+	523146	1026220	986423	957601	576070	1165857	1082578	1032268	1287309	1070062	1085865	812116	806458	1011095	1047906
LACTOSE (CAS# 63-42-3); (M+NA)+	13126	6340	9199	8702	7362	6553	12702	7576		6231	8353		4395	4349	8683
LANTHIONINE (CAS# 3183-08-2); (M+H)+													3234		
LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+	5786	26701	17693	14886	6748	18462	28845	23840	47137	49404	31414	20033	10054	28874	22833
LAUROYLCARNITINE (CAS# 25518-54-1); (M+NA)+										32572	20875			19350	
LEUCINE (CAS# 328-39-2); (M+H)+	13100000	20000000	28700000	19000000	10800000	24500000	23400000	26200000	26500000	19700000	24100000	17000000	21000000	22400000	25400000
LEUCINE (CAS# 328-39-2); (M+NA)+	248940	140741	290865	427079	218218	618355	587398	632301	716769	340364	620288	212137		361610	379309
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+	3782				8081				26624					5125	45438
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O]		4184									27060	1052			
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+NA)+	32167	33037	32071	52205	11456	28896	71205	18690	22862	59015	65175	18487	10251	10517	29407
LIPOAMIDE (CAS# 940-69-2); (M+NA)+					1792										
LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+	9878	7778	8670	7952	21112	2222		5305		8249		7245	7886	8648	29680
LOPERAMIDE (CAS# 34552-83-5); (M+H)+	1688	3324	4213	10257	2053	8683	4563	7445	6515	5548		1193	4852	10129	5257
LYSINE (CAS# 56-87-1); (M+H)+	104372	75326	105220		72066	93914	61598	59911	69657	57958	87817	60876	66829	60153	
LYSINE (CAS# 56-87-1); (M+NA)+	15890	12666	14881	2530	11493	14710	10784	5285	11507	3291	13943	9288	9353	4997	14234
MALATE (CAS# 636-61-3); (M+NA)+	55823				35509				39893	41542	28030	30012		30651	46134
MALEIC ACID (CAS# 110-16-7); (M+H)+							23018								
MALTOSE (CAS# 69-79-4); (M+NA)+	13126	6340	9199	8702	8998	6553	12702	10877		6231	10990		8568	4349	10510
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M+NA)+										1100					
MELIBIOSE (CAS# 585-99-9); (M+NA)+	13126	6340	9199	8702	8998	6553	12702	9979		6231	8372		5891	4349	9426
METHIONINE (CAS# 63-68-3); (M+H)+	2946956	1694630	2555948	2255303	2053951	2559043	1810717	2888466	1871296	2011760	2183100	1695963	2467573	1555896	2429749
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)+	1152982	303482	313380	281273	1514470	345531	301583	278071	1657732	1456154	293213	255293	281755	285431	275655
METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+NA)+	50517	50418	69265	41460	43645	88412	99137	113451	47356	62540	88526	35732	61372	85907	
METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+	72921	120958	140218	106693	103514	95060	88796	99620	140836	76324	39936	68672	84754	53442	298296
METHYLMALONATE (CAS# 516-05-2); (M+NA)+		25779	21014	27996		42957	38973	36824	46103	28672	34563	25792	17271	32719	43569
MEVALONIC ACID (CAS# 674-26-0); (M+NA)+	15486				11851	93463	136876		79456	68889	92407		44939	54961	
MEVALONIC ACID (CAS# 674-26-0); (M+NA)+[-H2O]	161645			47869	74926										
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+NA)+	91307	121384		112638	43259	188524	164259	147561	197768	137711	151754	96477	121472	196290	187138
MYO-INOSITOL (CAS# 87-89-8); (M+NA)+	3534991	4472350	4082317	4518936	3276598	3595315	4913316	4384754	6692044	1858917	5036248	4709758	3141065	5630081	5898449
N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+		1042			7975		2374	4057		2827	3714	5447		3154	
N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+NA)+											2490				
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+	12212	18249	23321	22233	8901	22076	18259	24643	34353	21229	22402	13684	13861	22621	20030
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+NA)+	5321		17189				14301			19582	18071	1557		13276	
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)+	49875	27557	37302	31928	13904	30848	25341	50295	34269	17148	34405	23586	37096	23710	26166
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+	13854	10710	12853	10921	3110	16848	11395	16855	13234	10443	10855	7020	8378	6426	
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+[-H2O]		4905		3997				5226	5048	1720		4501			3871
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+	74846		74348		22322		78157		67390	64644	65571	39934		45410	74533
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O]		31046		62030	35322	52125		85587	34044	22124	23887	61717	58729	30030	
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+[-H2O]				14902		2999	10989			4664	15564			15590	
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+		85292	52453	84023	47016	86028	54453	82799	71954	53387	65608	71085	67713	87612	83677
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+[-H2O]						3662									
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+NA)+	14252	14469	18112	14296	10231			14313	24183	15625		21263	8032	17093	
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+	41883	31749	83553	31608	9881	48198	63790	45002	48203	30085	56074	21917	25587	42012	43673
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+	269326	227367	571016	235343	61203	329113	457655	324347	325877	215192	46017	152108	181844	290678	286431
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+	32174	23749	52798	33458	55614	47029	25997	46908	34524	41265	40643	26427	49633	28564	30945
N-ACETYLGLYCINE (CAS# 543-24-8); (M+H)+														5973	
N-ACETYLGLYCINE (CAS# 543-24-8); (M+NA)+										27692					
N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+					31868										
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+	43623	4097	12657	23585	18191	17334	21028	25728	16460	29310	16076	16612	14584	25905	8491
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O]	14337	13522		18864	5458	26052	18176	35356			14464	12586	10099	9272	16758
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+		23135											19400		
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+[-H2O]	10079			5582											
N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+	206750	38102	37581	111996	116010	152890	62038	145882	25929	31896	52676	90425	138716	20708	41527
N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+NA)+						2433		1169							2722
NICOTINAMIDE (CAS# 98-92-0); (M+H)+	476136		606285	653563	319242	588430	590387	866270		745088	647666	594349	964902		928519
NICOTINATE (CAS# 59-67-6); (M+H)+	14275		7650		6406			8437		3694			7687		
NICOTINIC ACID ADENINE DINUCLEOTIDE PHOSPHATE (CAS# 5502-96-5); (M+NA)+			1376												
NONANOATE (CAS# 112-05-0); (M+NA)+						4633	14906								
NORADRENALINE (CAS# 51-41-2); (M+H)+							1294								
NORADRENALINE (CAS# 51-41-2); (M+H)+[-H2O]							3002								
NORLEUCINE (CAS# 327-57-1); (M+H)+	13100000	20000000	28800000	19000000	10800000	24500000	23400000	26200000	26500000	19700000	24100000	17000000	21000000	22400000	25400000
NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O]	11500000	13200000	18300000	13600000	15200000	17700000	17200000	19400000	17800000	14500000	16800000	11200000	16100000	14400000	16100000
NORVALINE (CAS# 6600-40-4); (M+H)+	4066898	2312381	3813284	1914638	3161590	2101873	2606800	2563493	2895934	2167647	2791210	1456826	2067220	2588297	3173523
NORVALINE (CAS# 6600-40-4); M+[-CO2H]		1101970	2047659	1182765	1734416	1173688	1309424	1642932	1384862	1043001	1333601	812912	1359116	1224180	1398119
O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+	1253714	1911336	4693726	1084979	1237639	2103836	2810506	3649318	4432756	3691965	2476305	1516151	1331797	2259144	2960240
O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+			4996												
OLEIC ACID (CAS# 112-80-1); (M+NA)+	291020	159349	175795	190268	269996	99245	158240	134862	161230	161728	248279	164864	145212	203143	492328
OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+	60094	47235	31702	73842	72471	42115	48476	60116	68829	62896	41938	46063	77325	19770	70258
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2	632578	492971	534383	506099	238575	346969	397684	717403	584554	702943	418954	483263	1414925	354683	587122
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+	129043	107720	156056	129281	49322	90865	54309	204360	159706	192562	106760	97431	360354	81436	170272
PALATINOSE (CAS# 343336-76-5); (M+NA)+	13126	6340	9199	8702	8998	5724	12702	11803		6231	10990		5955	4349	9006
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+	37281	109205	153325	108993	46030	126885	101351	216877	252279	189168	138433	117956	82485	110107	116152
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+NA)+	42886	120065	167789	111276	49025	130972	111027	227874	269414	220188	159648	132537	81341	125919	128314
PANTOLACTONE (CAS# 599-04-2); (M+H)+[-H2O]	5454	9559	8998	8578	4260	13320	9216	14691	15601	11664	12583	8903	10308	14395	16450
PANTOTHENATE (CAS# 79-83-4); (M+H)+	231572	316558	365414	337998	194962	460699	408412	479396	419869	379002	352139	234992	274203	345309	346633
PANTOTHENATE (CAS# 79-83-4); (M+NA)+	290711	421552	520054	449445	235560	651555	505809	644781	597724	538192	469132	309515	368470	407397	388980
PARAXANTHINE (CAS# 611-59-6); (M+NA)+	248886	232487		208062	188460	225664	210361		250756	234395	267697	218219	155734	246980	226656
PHENYL ACETATE (CAS# 122-79-2); (M+H)+			26133	9666	2245					26626	21777				
PHENYLACETIC ACID (CAS# 103-82-2); (M+H)+			26133	9666	3542					26626	21777				
PHENYLALANINE (CAS# 63-91-2); (M+H)+	11500000	13200000	18300000	13600000	15200000	17700000	17200000	19400000	17800000	14500000	16800000	11200000	16100000	14400000	16100000
PHENYLALANINE (CAS# 63-91-2); (M+NA)+	316578		584087	393058	488109	551468	523904	605211	553348	452605	531532		455673	435250	556817
PHYLLOQUINONE (CAS# 84-80-0); (M+H)+	1420														
PICOLINIC ACID (CAS# 98-98-6); (M+H)+	14275		7650		6406			10671		3694			7687		
PINITOL (CAS# 10284-63-6); (M+NA)+	1152982	303482	312969	281273	1515384	344436	301583	277833	1657732	1456154	293213	256861	281755	284351	275655
PIPECOLATE (CAS# 535-75-1); (M+H)+	38585	22807	34325	398429	23314	30816	20345	24280	22401	362010	28412	21715		22555	26777
PIPECOLATE (CAS# 535-75-1); (M+NA)+	6047	9523	10795	7329	2239	24565	6961	24499	8042	8074	2935	7802	8750	6261	6681
PROGESTERONE (CAS# 57-83-0); (M+H)+		3025													
PROGESTERONE (CAS# 57-83-0); (M+NA)+		22714						13635					2314		
PROLINE (CAS# 147-85-3); (M+H)+	559148	63385	499581	313220	582116	297596	122123	10042	95270	69318	108582	7822	361353	61640	11438
PROLINE (CAS# 147-85-3); (M+NA)+			90591				76270		48487	31587				41831	81287
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+							60568				31942				
PYRIDOXAL (CAS# 66-72-8); (M+H)+		26731												18948	
PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O]								3714					2305	4261	
QUINOLIN-2-OL (CAS# 59-31-4); (M+H)+	12345	21477	16956	14621	7029	28248	23780	19662	14118	16977	20708	9477	15998	17554	13408
QUINOLIN-2-OL (CAS# 59-31-4); (M+NA)+	43751	58217	50827	34632	26066	72404	57449	49062	40199	53833	51900	36210	45819	56936	26401
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+	9216														
RAFFINOSE (CAS# 512-69-6); (M+NA)+	4371	1727	2332	2176	3592	3681	3539	2989		1679	2327	1806	3150		
RETINOATE (CAS# 302-79-4); (M+H)+														1314	
RIBOFLAVIN (CAS# 83-88-5); (M+H)+			6466				3938	6440	2783	3760					
RIBOSE (CAS# 50-69-1); (M+K)+											1363				
RIBOSE (CAS# 50-69-1); (M+NA)+		40483	77963	28836	35654	6372		59987	8304	19670	77557	26683	26750	118414	65721
RIBOSE 5-PHOSPHATE (CAS# 4300-28-1); (M+NA)+	2987		4155	7928				6289					8966	1719	3409
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+	17703	26534	36795	31736	7096	24932		52731	39401	40583	23305	16524	46088	22148	41266
S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+			9578					14134	13874	6788			12512	8710	15660
SALICYLURIC ACID (CAS# 487-54-7); (M+NA)+		2757					3632	4827		2380					
SARCOSINE (CAS# 107-97-1); (M+H)+	18741	5708	7549	34022	14562	36075		35043	8472	9111	7785	14991	22267	7987	8774
SEBACIC ACID (CAS# 111-20-6); (M+H)+[-H2O]	6798	14166	17990	14918	5840	25876	18524	18984	31069	21090	18343	9984	17172	22511	20684
SEBACIC ACID (CAS# 111-20-6); (M+NA)+	362266	630004	586167	136769	79787	267057	249825	332088	307196	334676	295896	181448	291151	229684	801516
SERINE (CAS# 56-45-1); (M+H)+	9662	5620	8076		7099	5229	6403	10015	6650	5982	7509		8624	3220	8465
SEROTONIN (CAS# 50-67-9); (M+H)+	400024				907065		819455			584847	1571799	360194		1198553	588006
SEROTONIN (CAS# 50-67-9); (M+NA)+	7335				24319		14869			15168	31867	6172		23579	22733
SHIKIMATE (CAS# 138-59-0); (M+H)+[-H2O]			4455							1281	2405				
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+	184562	80858	26099	76144	102080	38765	44429	49686	34389	39221	46600	113348	70135	58912	66823
SPERMIDINE (CAS# 124-20-9); (M+H)+	79452	49815	155114	92278	42987	28831	20558	58986	42098	104289	51298	50540	155270	27928	23372
SPHINGANINE (CAS# 764-22-7); (M+H)+		4380					3703	11562		1057			6419	2180	
SPHINGANINE (CAS# 764-22-7); (M+NA)+								29879			10836				
SQUALENE (CAS# 111-02-4); (M+K)+														2363	
STACHYOSE (CAS# 54261-98-2); (M+NA)+	3524	2102	2322	2683	3763	3649	2916	3731		1929	2342	1869	2370	1151	2888
SUBERIC ACID (CAS# 505-48-6); (M+H)+[-H2O]		15909	36587	20462		54543	24301	36111	29729	20213	21945	14424	21597	29928	24533
SUBERIC ACID (CAS# 505-48-6); (M+NA)+	331786	539149	494793	627846	228251	1056065	765163	761055	933504	721821	765455	465964	641218	932377	683352
SUCROSE (CAS# 57-50-1); (M+NA)+	13126	6340	9199	8702	8998	6553	12702	11803		6231	10990		8568	4349	10510
TAURINE (CAS# 107-35-7); (M+H)+		17792													
TAURINE (CAS# 107-35-7); (M+NA)+	28256	20633	35757	30284	24920	37890	24037	40970	29449		23626		24936		9242
TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+H)+[-H2O]										12723					
TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+NA)+					5247			4546							
TAUROCHOLATE (CAS# 81-24-3); (M+H)+[-H2O]					48578										
TAUROCHOLATE (CAS# 81-24-3); (M+NA)+					464792							51131			
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+					7241						39760			24698	
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+			12775			34302	10906								
THEOBROMINE (CAS# 83-67-0); (M+NA)+	54434	173112	133662	81202		149548		144900	61564		117411		26789		224356
THEOPHYLLINE (CAS# 58-55-9); (M+NA)+	260700	215515	106529	198866	182017	205311	205029	202701	232070	216625	263077	216741	153121	233607	214284
THIAMIN (CAS# 59-43-8); M+			2087					1871	1476		2088	1247		4072	1467
THREONINE (CAS# 72-19-5); (M+H)+[-H2O]	13387		10947	6215	10409			5836				2980		3476	1745
THROMBOXANE B2 (CAS# 54397-85-2); (M+NA)+			108525					138883	124690	84152	99065		98395		
THYMIDINE (CAS# 50-89-5); (M+NA)+	263947	277993	307326	474535	265275	338697	254732	278167	427385	487729	412016	311308	205946	273047	378346
THYMIDINE 5'-MONOPHOSPHATE (CAS# 365-07-1); (M+H)+							4342				1655				
THYROXINE (CAS# 51-48-9); (M+H)+		4590				2493				4917	4940	2229	1505	6422	3794
TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+											1269	1244			
TRANS-ACONITATE (CAS# 4023-65-8); (M+NA)+	5460	5600				3415			7226		2472	2985		4346	
TRICARBALLYLIC ACID (CAS# 99-14-9); (M+H)+[-H2O]	166473		416230	217258		424386	742775	697161	923078	407308	590515	225661	577595	495834	419446
TRICARBALLYLIC ACID (CAS# 99-14-9); (M+NA)+						1469									
TRIMETHYLAMINE (CAS# 75-50-3); (M+H)+			3799					1560							
TRYPTOPHAN (CAS# 73-22-3); (M+H)+	4259240	5809095	7615050	5429294	5188724	6299111	6414920	7963327	8773010	6133354	6721535	4544724	5007572	6602989	8333119
TRYPTOPHAN (CAS# 73-22-3); (M+NA)+	339644	448069	545680	394561	383071	461699	481156	608720	635441	470569	495028	356301	379424	492922	764094
TRYPTOPHANAMIDE (CAS# 20696-57-5); (M+H)+	12225	28206		7368	1727	9271						33929			
TYROSINE (CAS# 60-18-4); (M+H)+	7468918	4127188	7196538	6014662	7362017	6395372	4791178	7836391	5843688	5594865	5962970	4074781	5039532	4541451	6791940
TYROSINE (CAS# 60-18-4); (M+NA)+	185619	222283	353507		372497	368445		354068					209892		460867
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+H)+	1046		1255			1766		1424	2087		2023			1258	
URATE (CAS# 69-93-2); (M+H)+	706215	402290	143991	139672	436828	420882	1009797	332001	337963	444669	592287	527342	32932	657848	488437
URATE (CAS# 69-93-2); (M+NA)+										1072		6487		2904	
URIDINE (CAS# 58-96-8); (M+H)+	6861	21380	15331		5709	28875	15983		50399	31320	28500	23028		38069	29463
URIDINE (CAS# 58-96-8); (M+NA)+	99675	164915	184009	167611	83997	183729	220320	185603	404371	291602	273719	161864	107713	263496	227627
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M+H)+						2492			2010		3972	1717	2699		
UROCANATE (CAS# 104-98-3); (M+H)+												36927		60064	
URSODIOL (CAS# 128-13-2); (M+NA)+					140891					166704				23339	
VALINE (CAS# 72-18-4); (M+H)+	4066898	2308218	3813284	1911429	3233541	2101873	2606800	2568803	2728385	2167647	2791210	1456826	2067112	2588297	3173523
VALINE (CAS# 72-18-4); (M+NA)+	49558	160382	89807	249528	858339	58822	61804	56736	341461	41686	454242	25600	52150	498345	49311
VITAMIN B12 (CAS# 68-19-9); (M+2NA)+2			3037	1372				1712	11085	2487	1823		1183	1236	
XANTHINE (CAS# 69-89-6); (M+H)+	612555						629976	1029180	2888	1280	1075	2323	713619		
XANTHOSINE (CAS# 146-80-5); (M+H)+	29363	24926	23258	28412	3570	27276	57709	27870	49733	25835	39185	25279	25207	28755	38053
XANTHOSINE (CAS# 146-80-5); (M+NA)+	39598		36877	43240		55628	88792		85587	4903	67083		10823	49168	97975
XANTHURENIC ACID (CAS# 59-00-7); (M+H)+	53821	87096	115028	79209	10095		57466	113801	82698	98915		37554	153669		48134
ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+	4374901	8262056	7876360	7739488	4461384	8703114	8235955	8494788	9806647	8256120	7988330	6391863	7025971	7922468	8137483
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)+	176.0964	1.849		854019
(-)-SALSOLINOL (CAS# 27740-96-1); (M+H)+	179.093	1.3		7157331
(2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M+H)+	125.0231	1.014		339
1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+	101.0468	0.976		5460234
1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+	281.1113	3.038		27476
1-METHYLXANTHINE (CAS# 6136-37-4); (M+H)+	166.0491	2.291		80220
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+	356.2916	22.734		5283468
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O]	356.2893	22.883		5283468
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+	356.2932	22.728		5283468
10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+NA)+	188.1424	13.211		6991989
11-DEOXYCORTICOSTERONE (CAS# 64-85-7); (M+NA)+	330.2184	17.005		6166
11-DEOXYCORTISOL (CAS# 152-58-9); (M+H)+	346.2124	15.471		440707
11-DEOXYCORTISOL (CAS# 152-58-9); (M+NA)+	346.2127	15.474		440707
16:0 LYSO PC (CAS# 17364-16-8); (M+H)+	495.3318	22.283		460602
16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+	495.3343	22.286		460602
16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+	761.5969	25.741		18631368
18:0 LYSO-PE (CAS# 69747-55-3); (2M+NA)+	481.3216	22.407		9547068
18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+	481.3137	22.514		9547068
18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+	481.3132	22.444		9547068
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+	267.0965	1.803		187790
2'-DEOXYINOSINE (CAS# 890-38-0); (2M+NA)+	252.0866	2.104		65058
2'-DEOXYINOSINE (CAS# 890-38-0); (M+NA)+	252.0883	2.057		65058
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+NA)+	164.0679	0.719		439268
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M+NA)+	118.0638	3.529		853180
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M+H)+	150.0344	3.138		11427
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M+NA)+	150.0364	3.37		11427
2-HYDROXYBUTYRATE (CAS# ); (M+NA)+	104.0478	1.774		11266
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+H)+	146.0571	3.732		12046
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+NA)+	146.0587	3.568		12046
2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O]	87.0689	0.728		9023
20:0 LYSO PC (CAS# 108341-80-6); (M+H)+	551.3905	23.107		24779473
20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+	551.3994	23.061		24779473
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+	814.6905	27.958		44260127
25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+H)+[-H2O]	402.3496	22.872		65094
25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+NA)+	402.3507	22.61		65094
3'-CMP (CAS# 63-37-6); (M+H)+	323.0513	0.975		66535
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+H)+	182.0564	3.945		9378
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA)+	182.0584	3.837		9378
3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+H)+[-H2O]	172.0381	1.145		439774
3-DEHYDROXYCARNITINE (CAS# 407-64-7); (M+H)+	145.109	0.701		725
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+	162.0521	1.285		1662
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+NA)+	162.0528	1.657		1662
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O]	122.0373	4.84		101
3-HYDROXYBENZYL ALCOHOL (CAS# 620-24-6); (M+H)+	124.0518	5.742		102
3-HYDROXYPROPANOATE (CAS# 503-66-2); (M+NA)+	90.0323	0.991		68152
3-METHOXYTYROSINE (CAS# 4214-13-5); (M+H)+	211.0858	2.035		9307
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+H)+	146.0571	3.732		12284
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+NA)+	146.0587	3.568		12284
3-METHYLADENINE (CAS# 5142-23-4); (M+H)+	149.0707	0.761		1673
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+H)+[-H2O]	160.0722	5.743		12292
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+	160.0738	5.603		12292
3-METHYLHISTAMINE (CAS# 644-42-8); (M+H)+	125.0947	0.548		69520
3-METHYLXANTHINE (CAS# 1076-22-8); (M+H)+	166.0489	2.306		70639
3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M+H)+	132.0542	0.908		111
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+	145.0739	1.836		18189
4-AMINOBENZOATE (CAS# 150-13-0); (M+H)+	137.0471	2.755		978
4-COUMARATE (CAS# 501-98-4); (M+H)+	164.0475	7		637542
4-COUMARATE (CAS# 501-98-4); (M+H)+[-H2O]	164.0473	6.993		637542
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M+H)+	189.0435	4.965		3845
4-HYDROXY-3-METHOXY-BENZENEMETHANOL (CAS# 498-00-0); (M+H)+[-H2O]	154.0636	3.949		62348
4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+	131.0595	0.654		440015
4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M+H)+	122.0376	5.002		126
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+	130.0631	4.693		70
4-PYRIDOXATE (CAS# 82-82-6); (M+H)+	183.0535	1.955		6723
4-PYRIDOXATE (CAS# 82-82-6); (M+H)+[-H2O]	183.0541	1.981		6723
4-PYRIDOXATE (CAS# 82-82-6); (M+NA)+	183.0529	1.909		6723
4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M+H)+	173.0472	5.02		10243
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+	297.092	4.544		439176
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+	297.0914	4.54		439176
5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+	131.0571	0.652		137
5-AMINOLEVULINATE (CAS# 106-60-5); (M+NA)+	131.0576	0.718		137
5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+	117.079	0.706		138
5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+	191.0594	4.322		1826
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M+H)+	220.0843	1.805		439280
5-METHYLCYTOSINE (CAS# 554-01-8); (2M+H)+	125.0599	0.97		65040
5-OXOPROLINE (CAS# 4042-36-8); (M+H)+	129.0432	1.159		7405
5-OXOPROLINE (CAS# 4042-36-8); (M+NA)+	129.0433	1.2		7405
5-VALEROLACTONE (CAS# 542-28-9); (M+H)+	100.0515	2.083		10953
5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O]	386.3552	24.631		65728
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+H)+[-H2O]	160.0724	5.743		385
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+	160.0734	5.74		385
6-HYDROXYDOPAMINE (CAS# 0); (2M+H)+[-H2O]	169.0743	2.024		4624
ABRINE (CAS# 526-31-8); (M+H)+	218.1034	3.573		160511
ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+NA)+	151.0634	3.001		1983
ADENINE (CAS# 73-24-5); (M+H)+	135.0538	0.955		190
ADENOSINE (CAS# 58-61-7); (M+H)+	267.0965	1.803		60961
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (2M+H)+	347.0613	0.964		6083
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+	347.0638	0.925		6083
ADENOSINE 5'-PHOSPHOSULFATE (CAS# 485-84-7); (M+NA)+	427.0186	0.964		10238
ADIPIC ACID (CAS# 124-04-9 ); (M+H)+	146.0571	3.732		196
ADIPIC ACID (CAS# 124-04-9 ); (M+NA)+	146.0587	3.568		196
AHBA (CAS# 76045-71-1); (M+H)+	153.0412	1.446		127115
ALANINE (CAS# 56-41-7); (M+H)+	89.0481	1.018		5950
ALDOSTERONE (CAS# 52-39-1); (M+NA)+	360.1916	12.581		5839
ALLANTOIN (CAS# 97-59-6); (M+NA)+	158.0429	0.72		439714
ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O]	180.0626	1.285		439507
ALLOSE (CAS# 2595-97-3); (M+NA)+[-H2O]	180.0633	1.657		439507
ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M+NA)+	260.0316	0.826		123912
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+	278.2225	22.781		5280934
ANTHRANILATE (CAS# 118-92-3); (M+H)+	137.0474	4.981		227
ARABINOSE (CAS# 147-81-9); (M+NA)+	150.0542	0.926		66308
ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O]	176.0312	1.133		54670067
ASPARAGINE (CAS# 70-47-3); (M+H)+	132.0542	0.806		6267
ASPARAGINE (CAS# 70-47-3); (M+NA)+	132.0532	0.911		6267
AZELAIC ACID (CAS# 123-99-9); (M+H)+[-H2O]	188.1049	10.797		2266
AZELAIC ACID (CAS# 123-99-9); (M+NA)+	188.1052	10.801		2266
BENZOATE (CAS# 65-85-0); (M+H)+	122.0376	4.919		243
BETA-ALANINE (CAS# 107-95-9); (M+H)+	89.048	0.707		239
BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M+H)+	240.1223	0.642		112072
BETA-MALTOSE (CAS# 69-79-4); (M+NA)+	342.1161	0.714		439186
BETAINE (CAS# 107-43-7); (M+H)+	117.079	0.7		247
BETAINE (CAS# 107-43-7); (M+NA)+	117.0788	0.681		247
BILIRUBIN (CAS# 635-65-4); (M+H)+[-H2O]	584.2662	11.539		5280352
BILIVERDIN (CAS# 114-25-0); (M+H)+	582.2489	18.681		5280353
BIOTIN (CAS# 58-85-5); (M+NA)+	244.0883	6.308		11966127
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+	390.2773	23.123		8343
BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M+H)+	498.1093	1.047		90657696
BIURET (CAS# 108-19-0); (M+NA)+	103.038	1.009		7913
BOC-ALA-OH (CAS# 15761-38-3); (M+NA)+	189.1002	9.344		85082
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+H)+	643.4994	23.337		46891735
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+NA)+	643.4973	23.509		46891735
CAFFEINE (CAS# 58-08-2); (M+H)+	194.0807	5.964		2519
CAFFEINE (CAS# 58-08-2); (M+NA)+	194.0807	5.758		2519
CARNOSINE (CAS# 305-84-0); (M+H)+	226.1084	0.621		439224
CELLOBIOSE (CAS# 528-50-7); (M+NA)+	342.1195	0.714		294
CHOLATE (CAS# 81-25-4); (2M+H)+	408.2876	20.405		221493
CHOLATE (CAS# 81-25-4); (2M+H)+[-H2O]	408.2856	20.405		221493
CHOLATE (CAS# 81-25-4); (2M+NA)+	408.2868	20.398		221493
CHOLATE (CAS# 81-25-4); (M+NA)+	408.2883	20.403		221493
CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O]	386.3552	24.631		5997
CHOLINE (CAS# 62-49-7); M+	104.1075	0.667		305
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+	183.0675	0.901		1014
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+NA)+	183.0656	0.755		1014
CINNAMIC ACID (CAS# 140-10-3); (M+H)+[-H2O]	148.0528	11.586		444539
CIS-ZEATIN (CAS# 1637-39-4); (M+H)+	219.1124	3.944		688597
CITRAMALATE (CAS# 2306-22-1); (2M+NA)+	148.0373	1.199		441696
CITRATE (CAS# 77-92-9); (M+NA)+	192.0275	1.039		311
CITRULLINE (CAS# 372-75-8); (M+NA)+	175.0973	0.667		9750
CMP (CAS# 63-37-6); (M+H)+	323.0513	1.003		6131
CORTICOSTERONE (CAS# 50-22-6); (M+H)+	346.2124	15.473		5753
CORTICOSTERONE (CAS# 50-22-6); (M+NA)+	346.2127	15.474		5753
CORTISOL 21-ACETATE (CAS# 50-03-3); (M+H)+	404.2162	15.797		5744
CORTISOL 21-ACETATE (CAS# 50-03-3); (M+NA)+	404.2202	15.74		5744
CORTISONE (CAS# 53-06-5); (M+NA)+	360.1917	13.441		222786
CREATINE (CAS# 57-00-1); (M+H)+	131.0695	0.7		586
CREATININE (CAS# 60-27-5); (M+H)+	113.0584	0.722		588
CREATININE (CAS# 60-27-5); (M+NA)+	113.0594	0.69		588
CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+H)+	114.0617	0.702		71309782
CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+H)+	114.0633	0.692		71309782
CYCLOPENTANONE (CAS# 120-92-3); (2M+K)+	84.0581	3.414		8452
CYSTATHIONINE (CAS# 56-88-2); (M+H)+[-H2O]	222.0671	0.715		439258
CYSTINE (CAS# 56-89-3); (M+H)+	240.0242	0.725		6857538
CYSTINE (CAS# 56-89-3); (M+NA)+	240.0216	0.698		6857538
CYTIDINE (CAS# 65-46-3); (2M+H)+	243.0847	0.886		6175
CYTIDINE (CAS# 65-46-3); (M+H)+	243.0856	0.893		6175
CYTOSINE (CAS# 71-30-7); (M+H)+	111.0438	0.741		597
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+NA)+	150.0533	0.899		66308
D-GALACTOSAMINE (CAS# 7535-00-4); (2M+NA)+	179.0781	0.718		3034366
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+NA)+	260.0316	0.826		5958
D-LYXOSE (CAS# 1114-34-7); (M+NA)+	150.0537	0.837		65550
D-ORNITHINE (CAS# 348-66-3); (M+H)+	132.0893	0.553		6262
D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O]	180.0645	0.714		90008
DEBRISOQUIN (CAS# 581-88-4); (M+H)+	175.1109	5.131		2966
DECANOATE (CAS# 334-48-5); (2M+NA)+	172.1462	22.835		2969
DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+[-H2O]	174.0154	0.829		210328
DEOXYCHOLIC ACID (CAS# 83-44-3); (2M+NA)+	392.2888	21.726		222528
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+H)+	392.2962	21.289		222528
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+	392.2923	21.677		222528
DEOXYCYTIDINE (CAS# 951-77-9); (2M+H)+	227.0895	0.98		13711
DEOXYCYTIDINE (CAS# 951-77-9); (M+H)+	227.0914	0.985		13711
DEOXYCYTIDINE (CAS# 951-77-9); (M+NA)+	227.0926	0.863		13711
DEOXYURIDINE (CAS# 951-78-0); (M+NA)+	228.0755	1.659		13712
DGMP (CAS# 902-04-5); (M+H)+	347.0642	1.305		6994968
DI-TERT-BUTYL DICARBONATE (CAS# 24424-99-5); (M+NA)+	218.1151	5.58		90495
DIETHANOLAMINE (CAS# 111-42-2); (M+NA)+	105.079	0.749		8113
DUMP (CAS# 964-26-1); (M+H)+	308.042	1.051		65063
DUMP (CAS# 964-26-1); (M+NA)+	308.0431	1.132		65063
ELAIDIC ACID (CAS# 112-79-8); (M+NA)+	282.2567	22.844		637517
EPINEPHRINE (CAS# 51-43-4); (M+H)+	183.0877	0.672		5816
EPINEPHRINE (CAS# 51-43-4); (M+H)+[-H2O]	183.0882	0.813		5816
ERUCIC ACID (CAS# 112-86-7); (M+NA)+	338.3205	23.632		5281116
ERYTHRITOL (CAS# 149-32-6); (M+NA)+	122.0591	0.873		222285
FERULATE (CAS# 1135-24-6); (M+H)+	194.0565	8.182		445858
FRUCTOSE (CAS# 57-48-7); (M+NA)+	180.0635	0.657		5984
GALACTURONIC ACID (CAS# 91510-62-2); (M+NA)+[-H2O]	194.0441	0.832		84740
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+H)+	86.0374	2.065		7302
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+	278.2225	22.781		5280933
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M+NA)+	346.1386	8.614		6466
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+	346.145	8.557		6466
GLUCOSE (CAS# 50-99-7); (2M+NA)+	180.0649	0.683		5793
GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O]	180.0645	0.714		5793
GLUCOSE (CAS# 50-99-7); (M+NA)+	180.0634	0.663		5793
GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O]	147.0533	0.662		33032
GLUTAMINE (CAS# 56-85-9); (M+NA)+	146.0691	0.643		5961
GLUTARATE (CAS# 110-94-1); (M+NA)+	132.0435	2.065		743
GLUTATHIONE (CAS# 27025-41-8); (M+H)+	612.1518	1.364		124886
GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2	612.1545	1.371		124886
GLYCERALDEHYDE (CAS# 367-47-5); (2M+H)+[-H2O]	90.0309	1.293		79014
GLYCERALDEHYDE (CAS# 367-47-5); (2M+NA)+[-H2O]	90.0317	1.658		79014
GLYCINE (CAS# 56-40-6); (M+H)+	75.0322	0.806		750
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+	449.3144	20.388		9548796
GLYCOCHOLATE (CAS# 475-31-0); (M+NA)+	465.3088	18.839		10140
GUAIFENESIN (CAS# 93-14-1); (M+NA)+	198.0897	7.743		3516
GUANINE (CAS# 73-40-5); (M+H)+	151.0494	1.009		764
GUANOSINE (CAS# 118-00-3); (M+H)+	283.0929	1.845		6802
GUANOSINE (CAS# 118-00-3); (M+NA)+	283.0907	1.82		6802
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M+H)+	363.0592	0.991		6804
HIPPURATE (CAS# 495-69-2); (M+H)+	179.0586	4.84		464
HIPPURATE (CAS# 495-69-2); (M+NA)+	179.0585	4.841		464
HISTAMINE (CAS# 51-45-6); (M+H)+	111.0792	0.553		774
HOMOGENTISATE (CAS# 451-13-8); (M+H)+	168.0408	2.192		780
HOMOSERINE (CAS# 672-15-1); (M+H)+	119.0591	0.711		12647
HOMOSERINE (CAS# 672-15-1); (M+NA)+	119.0592	0.654		12647
HOMOVANILLATE (CAS# 306-08-1); (M+NA)+	182.0562	5.736		1738
HYPOXANTHINE (CAS# 68-94-0); (M+H)+	136.0391	1.131		790
HYPOXANTHINE (CAS# 68-94-0); (M+NA)+	136.0388	1.131		790
IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+H)+[-H2O]	236.1029	12.969		10444113
IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+NA)+	236.1054	13.076		10444113
INDOLE (CAS# 120-72-9); (2M+NA)+	117.0585	6.53		798
INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+	159.0689	1.85		800
INDOLE-3-ACETATE (CAS# 87-51-4); (M+H)+	175.0637	8.451		802
INDOLE-3-ACETATE (CAS# 87-51-4); (M+NA)+	175.0645	8.459		802
INDOLE-3-ETHANOL (CAS# 526-55-6); (M+H)+	161.083	8.571		10685
INDOLE-3-PYRUVIC ACID (CAS# 392-12-1); (M+NA)+	203.0591	10.628		803
INOSINE (CAS# 58-63-9); (M+H)+	268.0824	1.825		6021
INOSINE (CAS# 58-63-9); (M+NA)+	268.0814	1.821		6021
ISOLEUCINE (CAS# 73-32-5); (M+H)+	131.095	1.621		6306
ISOLEUCINE (CAS# 73-32-5); (M+NA)+	131.0952	1.58		6306
ITACONATE (CAS# 97-65-4); (M+H)+[-H2O]	130.0269	1.835		811
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+H)+	210.1245	13.214		5281166
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+	210.1262	13.211		5281166
KYNURENINE (CAS# 343-65-7); (M+H)+	208.085	2.193		161166
KYNURENINE (CAS# 343-65-7); (M+NA)+	208.0853	2.181		161166
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+	119.0591	0.74		99289
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O]	119.0573	0.906		99289
L-ARGININE (CAS# 74-79-3); (M+NA)+	174.1103	0.627		6322
L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M+H)+	176.1058	0.679		16217579
L-CARNITINE (CAS# 541-15-1); (M+H)+	161.1051	0.667		10917
L-HISTIDINE (CAS# 71-00-1); (M+H)+	155.0691	0.758		6274
L-HISTIDINE (CAS# 71-00-1); (M+NA)+	155.0705	0.641		6274
L-ORNITHINE (CAS# 70-26-8); (M+H)+	132.0893	0.553		6262
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+	206.085	3.66		16217285
LACTOSE (CAS# 63-42-3); (M+NA)+	342.1195	0.714		440995
LANTHIONINE (CAS# 3183-08-2); (M+H)+	208.0504	0.937		102950
LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+	343.2715	17.99		168381
LAUROYLCARNITINE (CAS# 25518-54-1); (M+NA)+	343.2715	17.991		168381
LEUCINE (CAS# 328-39-2); (M+H)+	131.095	1.629		6106
LEUCINE (CAS# 328-39-2); (M+NA)+	131.0952	1.606		6106
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+	336.229	20.736		5280492
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O]	336.2284	20.897		5280492
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+NA)+	336.2302	20.857		5280492
LIPOAMIDE (CAS# 940-69-2); (M+NA)+	205.0599	10.481		863
LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+	376.2968	22.433		9903
LOPERAMIDE (CAS# 34552-83-5); (M+H)+	476.2215	14.935		3955
LYSINE (CAS# 56-87-1); (M+H)+	146.1057	0.553		5962
LYSINE (CAS# 56-87-1); (M+NA)+	146.1054	0.566		5962
MALATE (CAS# 636-61-3); (M+NA)+	134.0227	0.834		222656
MALEIC ACID (CAS# 110-16-7); (M+H)+	116.012	0.941		444266
MALTOSE (CAS# 69-79-4); (M+NA)+	342.1161	0.714		439186
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M+NA)+	260.0316	0.826		439198
MELIBIOSE (CAS# 585-99-9); (M+NA)+	342.1164	0.714		440658
METHIONINE (CAS# 63-68-3); (M+H)+	149.0514	1.014		6137
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)+	194.078	0.764		94214
METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+NA)+	189.0801	11.738		74706
METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+	224.1411	16.014		5281929
METHYLMALONATE (CAS# 516-05-2); (M+NA)+	118.0267	1.311		487
MEVALONIC ACID (CAS# 674-26-0); (M+NA)+	148.0732	1.73		439230
MEVALONIC ACID (CAS# 674-26-0); (M+NA)+[-H2O]	148.0739	1.631		439230
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+NA)+	146.0587	3.568		73917
MYO-INOSITOL (CAS# 87-89-8); (M+NA)+	180.0634	0.657		892
N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+	169.0841	0.651		64969
N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+NA)+	169.0856	0.641		64969
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+	246.0996	8.008		439917
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+NA)+	246.1026	8.009		439917
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)+	189.0641	1.311		185
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+	191.0615	4.095		448580
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+[-H2O]	191.0603	3.991		448580
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+	191.0617	4.095		448580
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O]	147.054	0.761		65249
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+[-H2O]	131.0595	1.326		88064
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+	131.0589	1.445		88064
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+[-H2O]	175.0474	0.673		65065
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+NA)+	175.0491	0.994		65065
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+	173.1049	7.226		75619
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+	173.1055	7.209		75619
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+	207.0907	7.775		74839
N-ACETYLGLYCINE (CAS# 543-24-8); (M+H)+	117.0427	0.802		1097
N-ACETYLGLYCINE (CAS# 543-24-8); (M+NA)+	117.0416	0.933		1097
N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+	188.1146	0.817		92907
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+	127.099	7.98		13017
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O]	161.0685	2.026		439377
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+	161.0677	1.938		439377
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+[-H2O]	161.07	2.012		439377
N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+	137.0469	0.704		5570
N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+NA)+	339.2764	22.594		6436908
NICOTINAMIDE (CAS# 98-92-0); (M+H)+	122.0478	1.143		936
NICOTINATE (CAS# 59-67-6); (M+H)+	123.0312	0.985		938
NICOTINIC ACID ADENINE DINUCLEOTIDE PHOSPHATE (CAS# 5502-96-5); (M+NA)+	744.0645	1.611		52942300
NONANOATE (CAS# 112-05-0); (M+NA)+	158.1294	13.267		8158
NORADRENALINE (CAS# 51-41-2); (M+H)+	169.0753	0.651		951
NORADRENALINE (CAS# 51-41-2); (M+H)+[-H2O]	169.0728	0.75		951
NORLEUCINE (CAS# 327-57-1); (M+H)+	131.095	1.629		21236
NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O]	183.0897	2.537		688100
NORVALINE (CAS# 6600-40-4); (M+H)+	117.0791	0.907		65098
NORVALINE (CAS# 6600-40-4); M+[-CO2H]	117.0798	0.907		65098
O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+	203.1161	0.964		18230
O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+	219.0724	0.624		439406
OLEIC ACID (CAS# 112-80-1); (M+NA)+	282.2567	22.575		445639
OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+	289.1273	1.229		7018721
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2	612.1545	1.371		65359
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+	612.1519	1.364		65359
PALATINOSE (CAS# 343336-76-5); (M+NA)+	342.1164	0.714		439559
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+	399.334	21.363		11953816
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+NA)+	399.3351	21.365		11953816
PANTOLACTONE (CAS# 599-04-2); (M+H)+[-H2O]	130.0626	2.865		439368
PANTOTHENATE (CAS# 79-83-4); (M+H)+	219.1114	3.289		6613
PANTOTHENATE (CAS# 79-83-4); (M+NA)+	219.1113	3.288		6613
PARAXANTHINE (CAS# 611-59-6); (M+NA)+	180.0641	4.265		4687
PHENYL ACETATE (CAS# 122-79-2); (M+H)+	136.0537	3.949		999
PHENYLACETIC ACID (CAS# 103-82-2); (M+H)+	136.0537	3.949		999
PHENYLALANINE (CAS# 63-91-2); (M+H)+	165.0792	2.537		6140
PHENYLALANINE (CAS# 63-91-2); (M+NA)+	165.0792	2.539		6140
PHYLLOQUINONE (CAS# 84-80-0); (M+H)+	450.3526	26.041		4812
PICOLINIC ACID (CAS# 98-98-6); (M+H)+	123.0312	0.985		1018
PINITOL (CAS# 10284-63-6); (M+NA)+	194.078	0.764		164619
PIPECOLATE (CAS# 535-75-1); (M+H)+	129.079	0.697		849
PIPECOLATE (CAS# 535-75-1); (M+NA)+	129.0782	0.675		849
PROGESTERONE (CAS# 57-83-0); (M+H)+	314.2219	19.86		5994
PROGESTERONE (CAS# 57-83-0); (M+NA)+	314.2275	19.358		5994
PROLINE (CAS# 147-85-3); (M+H)+	115.0635	0.68		145742
PROLINE (CAS# 147-85-3); (M+NA)+	115.0642	0.707		145742
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+	352.224	16.726		5280360
PYRIDOXAL (CAS# 66-72-8); (M+H)+	167.0566	1.683		1050
PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O]	167.0578	1.959		1050
QUINOLIN-2-OL (CAS# 59-31-4); (M+H)+	145.0529	7.793		6038
QUINOLIN-2-OL (CAS# 59-31-4); (M+NA)+	145.0533	7.787		6038
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+	302.2434	22.12		79050
RAFFINOSE (CAS# 512-69-6); (M+NA)+	504.1687	0.721		439242
RETINOATE (CAS# 302-79-4); (M+H)+	300.2068	20.602		444795
RIBOFLAVIN (CAS# 83-88-5); (M+H)+	376.1406	7.675		493570
RIBOSE (CAS# 50-69-1); (M+K)+	150.0523	0.931		5779
RIBOSE (CAS# 50-69-1); (M+NA)+	150.0533	0.899		5779
RIBOSE 5-PHOSPHATE (CAS# 4300-28-1); (M+NA)+	230.0183	0.787		439167
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+	384.1228	1.546		439155
S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+	398.1356	0.898		34755
SALICYLURIC ACID (CAS# 487-54-7); (M+NA)+	195.0548	6.253		10253
SARCOSINE (CAS# 107-97-1); (M+H)+	89.048	0.707		1088
SEBACIC ACID (CAS# 111-20-6); (M+H)+[-H2O]	202.12	13.018		5192
SEBACIC ACID (CAS# 111-20-6); (M+NA)+	202.1213	12.894		5192
SERINE (CAS# 56-45-1); (M+H)+	105.0417	1.009		617
SEROTONIN (CAS# 50-67-9); (M+H)+	176.0964	1.849		5202
SEROTONIN (CAS# 50-67-9); (M+NA)+	176.0939	1.808		5202
SHIKIMATE (CAS# 138-59-0); (M+H)+[-H2O]	174.0532	1.109		8742
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+	257.1034	0.649		439285
SPERMIDINE (CAS# 124-20-9); (M+H)+	145.1578	0.573		1102
SPHINGANINE (CAS# 764-22-7); (M+H)+	301.2954	20.931		644260
SPHINGANINE (CAS# 764-22-7); (M+NA)+	301.2957	21.035		644260
SQUALENE (CAS# 111-02-4); (M+K)+	410.3939	24.379		5280370
STACHYOSE (CAS# 54261-98-2); (M+NA)+	666.223	0.723		439531
SUBERIC ACID (CAS# 505-48-6); (M+H)+[-H2O]	174.0883	8.306		10457
SUBERIC ACID (CAS# 505-48-6); (M+NA)+	174.0896	8.311		10457
SUCROSE (CAS# 57-50-1); (M+NA)+	342.1161	0.714		5988
TAURINE (CAS# 107-35-7); (M+H)+	125.0158	0.732		1123
TAURINE (CAS# 107-35-7); (M+NA)+	125.0143	0.738		1123
TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+H)+[-H2O]	499.298	20.483		387316
TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+NA)+	499.293	20.211		387316
TAUROCHOLATE (CAS# 81-24-3); (M+H)+[-H2O]	515.2889	18.264		6675
TAUROCHOLATE (CAS# 81-24-3); (M+NA)+	515.2911	18.209		6675
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+	483.2991	21.868		439763
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+	483.3024	21.673		439763
THEOBROMINE (CAS# 83-67-0); (M+NA)+	180.064	3.425		5429
THEOPHYLLINE (CAS# 58-55-9); (M+NA)+	180.0641	4.239		2153
THIAMIN (CAS# 59-43-8); M+	265.1101	0.671		1130
THREONINE (CAS# 72-19-5); (M+H)+[-H2O]	119.0573	0.962		6288
THROMBOXANE B2 (CAS# 54397-85-2); (M+NA)+	370.2326	16.586		5283137
THYMIDINE (CAS# 50-89-5); (M+NA)+	242.0912	2.777		5789
THYMIDINE 5'-MONOPHOSPHATE (CAS# 365-07-1); (M+H)+	322.0544	1.765		12803287
THYROXINE (CAS# 51-48-9); (M+H)+	776.6925	16.279		5819
TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+	131.0595	0.654		5810
TRANS-ACONITATE (CAS# 4023-65-8); (M+NA)+	174.0151	1.166		444212
TRICARBALLYLIC ACID (CAS# 99-14-9); (M+H)+[-H2O]	176.0314	1.133		14925
TRICARBALLYLIC ACID (CAS# 99-14-9); (M+NA)+	176.0331	0.958		14925
TRIMETHYLAMINE (CAS# 75-50-3); (M+H)+	59.074	0.952		1146
TRYPTOPHAN (CAS# 73-22-3); (M+H)+	204.0887	3.66		6305
TRYPTOPHAN (CAS# 73-22-3); (M+NA)+	204.0893	3.66		6305
TRYPTOPHANAMIDE (CAS# 20696-57-5); (M+H)+	203.1065	2.942		439356
TYROSINE (CAS# 60-18-4); (M+H)+	181.0742	1.353		6057
TYROSINE (CAS# 60-18-4); (M+NA)+	181.0728	1.349		6057
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+H)+	607.087	1.605		445675
URATE (CAS# 69-93-2); (M+H)+	168.0288	1.04		1175
URATE (CAS# 69-93-2); (M+NA)+	168.0297	1.041		1175
URIDINE (CAS# 58-96-8); (M+H)+	244.0685	1.366		6029
URIDINE (CAS# 58-96-8); (M+NA)+	244.07	1.367		6029
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M+H)+	324.0378	0.962		6030
UROCANATE (CAS# 104-98-3); (M+H)+	138.0432	1.004		736715
URSODIOL (CAS# 128-13-2); (M+NA)+	392.2923	21.677		31401
VALINE (CAS# 72-18-4); (M+H)+	117.0791	0.907		6287
VALINE (CAS# 72-18-4); (M+NA)+	117.0785	0.877		6287
VITAMIN B12 (CAS# 68-19-9); (M+2NA)+2	1354.5688	7.017		118701016
XANTHINE (CAS# 69-89-6); (M+H)+	152.0349	1.184		1188
XANTHOSINE (CAS# 146-80-5); (M+H)+	284.0759	2.305		64959
XANTHOSINE (CAS# 146-80-5); (M+NA)+	284.0775	2.248		64959
XANTHURENIC ACID (CAS# 59-00-7); (M+H)+	205.0372	4.671		5699
ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+	219.1124	3.944		449093
METABOLITES_END
#END