#METABOLOMICS WORKBENCH araskind_20170619_111206 DATATRACK_ID:991 STUDY_ID:ST000696 ANALYSIS_ID:AN001079 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                      	NEGATIVE
#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
(S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M-H)-				1383										2025	
(S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)-	2110938	1318781	2427214	1113946	438403	1706585	1564224	1567102	2638598	1905873	2039731	1183904	1072265	2008850	1379690
(S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)-							6333	6648	6086	11365			5009	8996	
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+HCOO)-	13612	14750	9524	14845	10896	45325	27936	21451	13549	10344	19448	12465	12094	9815	24392
10-HYDROXYDECANOATE (CAS# 1679-53-4); (M-H)-	5593			2482		6400	10686	4035				2314		1887	2746
11-DEOXYCORTISOL (CAS# 152-58-9); (M+CL)-	20959	7176	23259	20352	4750		10551	13015	19380	2265	17763	22821	25337		25384
11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)-	129330		147362	125450			76542	78436	94445	70907	100679	147887	110183	105188	165063
16:0 LYSO PC (CAS# 17364-16-8); (M+CL)-	5728	8252	6785	6564	3471						5728		8204		7124
16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)-	290151	290871	321117	281836	154581	402452	316582	359738	327028	307274	310031	279558	275967	242835	275703
16:0-18:0 PC (CAS# 59403-51-9); (M+CL)-						46564	3618		5759		5970	1924		5523	1950
16:0-18:0 PC (CAS# 59403-51-9); (M+HCOO)-								29619							
17ALPHA-HYDROXYPROGESTERONE (CAS# 68-96-2); (M+CL)-	1036														
18:0 LYSO-PE (CAS# 69747-55-3); (M-H)-	22703	23439	19938	20702	35671	51225	28634	42966	25044	29139	31980	59770	56202	20706	19632
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+CL)-		133953		151564	125798							254003			
2'-DEOXYINOSINE (CAS# 890-38-0); (M-H)-									4129		7019			25130	
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)-	836822	818603	630070	763167	355531	893210	942644	934324	1256203	770273	953406	791751	678793	929250	919254
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M-H)-	26456	10307	19760	17439	5142	14453	5958	7868	8976	6870	7030	6986	14691		5674
2-HYDROXYBUTYRATE (CAS# ); (M-H)-	60291	32603	54448	42226	28710	47720	60255	42469	60641	48748	58843	39145	32327	57404	47293
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)-	1909	55125	54799	58418	24430	104263	5262	81264	108314	72267	81905	55474	65871	107655	86915
2-METHYLMALEATE (CAS# 498-23-7); (M-H)-	88887	70322	106131	78629	64181	124870	93021	123982	136024	106208	128332	84722	105842	136349	126980
20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)-	17165					4014		1245				1483	1706		
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+HCOO)-												7620			
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)-	335649	96549	195805	157551	89876	174797	214680	191963	148342	150186	168251	98990	156244	146836	150434
3-(4-HYDROXYPHENYL)PYRUVATE (CAS# 156-39-8 ); (M-H)-	4661							1700							
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)-	189302	42389	105599	47330	62474	66914	229873	70603	88993	67310	71596	107633	165985	145149	136509
3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)-	11180	3856	4401	8365	6964	6929	5781	6087	3530	7321	6969	4261	12744	3894	4082
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)-	93105	55130	54799	58418	24430	104489	4132	81264	108355	74476	82061	56754	68504	107718	86915
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)-	128325	88541	88393	108136	36985	178182	144705	135057	171646	126053	131632	92194	120065	188598	128839
3-NITRO-L-TYROSINE (CAS# 621-44-3); (M-H)-			8544			10644		8062	11695	11001	14396			17376	10935
3-SULFINO-L-ALANINE (CAS# 1115-65-7); (M-H)-									7640					3038	
3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M-H)-	19263		25883												
3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+CL)-[-H2O]												1948			
4-COUMARATE (CAS# 501-98-4); (M-H)-	48886	42013	33501	29006	22525	41202	35458	63569	14620	41094	34923	27106	33026	16440	35120
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M-H)-	24076		27158		5027	10958		10969	14656		15546		7665		
4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)-	14860	9476	11917		12247	10898		9417			7630	6993	17339		
4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)-	1844273	1206498	2301377	1035309	533215	1657439	1548564	1631288	2145541	1810798	1788437	1194828	1162835	1545404	1244894
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)-	1844050	1206353	2301904	1035402	529899	1657579	1548413	1631148	2145282	1810683	1788165	1194741	1162728	1545337	1244793
4-NITROBENZOIC ACID (CAS# 62-23-7); (M-H)-				77165			32540				29691				31036
4-NITROPHENOL (CAS# 100-02-7); (M-H)-	14995	8173	9720	8435	4438	10425	12288	12248	11947	15327	18041	13742	17031	14790	9461
4-PYRIDOXATE (CAS# 82-82-6); (M-H)-	106427	51691	87833	65496	22556	86368	103333	46944	107497		79997	54643	41680	109635	103056
5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)-			8680	7319	5620	9875	8704	5034	5016	5124				5514	8220
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)-	24996	14798	22880	19854	8611	23479	14555	22159	22903	21914	15912	20102	29862	14727	21908
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)-	20735	13132	19433	18145	8234	20455	14313	18947	19858	17818	16323	20445	24065	14884	19304
5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)-					3811			1744							
5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M-H)-														1413	
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)-		5696	14206	17278	5813	8991			11498		7180				
5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M-H)-													1676		
5-OXOPROLINE (CAS# 4042-36-8); (M-H)-	281702	178108	244995	276377	376623	234477	176949	218678	225001	197085	193022	165860	190211	192642	180210
5-VALEROLACTONE (CAS# 542-28-9); (M+HCOO)-	122581								110628	133466	128821	70647		74984	78902
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)-	128325	88541	88393	108136	36985	178182	144705	135057	171646	126053	131632	90421	120065	188598	128839
ACETOACETATE (CAS# 541-50-4); (M-H)-							2361							2628	
ADENOSINE (CAS# 58-61-7); (M+CL)-		133953		151564	125798							250615			
ADENOSINE (CAS# 58-61-7); (M+HCOO)-	12319	20470	19223	18773	22683	32729	37671		20287	18935	46237	34794	11432	18892	27587
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (2M-H)+	3439	6672	10825	6412	1215	3682	4469	5262	1969	5764	5575	5455	17634		4871
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)-	273136	389421	547501	414750	144843	306101	355485	357833	246713	364776	378551	327098	683617	31810	327459
ADIPIC ACID (CAS# 124-04-9 ); (M-H)-	93105	55130	54799	58418	24430	104489	4132	81264	108355	74476	82061	56754	68504	107718	86915
ALDOSTERONE (CAS# 52-39-1); (M+CL)-					1156	1807									
ALDOSTERONE (CAS# 52-39-1); (M+HCOO)-			8883												
ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O]	189302	43297	105162	47330	62522	66914	229873	72144	88993	67310	71596	107633	165985	145149	136509
ALPHA-HYDROXYISOBUTYRIC ACID (CAS# 594-61-6); (M-H)-	60291	32603	54448	42226	28710	47720	60255	42469	60641	48748	58843	39145	32327	57404	47293
ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M-H)-					57431										
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)-	1118256	1064793	989373	1041991	945310	1092179	1030333	1082035	1095207	1131306	1075921	1045416	991457	1043223	1022296
ARACHIDIC ACID (CAS# 506-30-9); (M-H)-	97807	142590	107252	128792	48333	313167	94847	227249	126598	87299	86027	71954	98103	59313	72473
ARACHIDONATE (CAS# 506-32-1); (M-H)-	2010010	1779158	2022087	1310166	1346443	1766319	2425583	2081517	2067045	2224887	2618733	1953069	2233753	1526140	2162462
ASPARAGINE (CAS# 70-47-3); (M-H)-	19263		25883												
ASPIRIN (CAS# 50-78-2); (M-H)-	5941							1700							
AZELAIC ACID (CAS# 123-99-9); (M-H)-	9243400	8644489	8109541	9295354	5171659	12800000	10100000	11400000	13900000	11000000	11000000	9257512	10000000	15200000	11400000
BEHENIC ACID (CAS# 112-85-6); (M-H)-	77159	74811	58592	57034	43556	128520	88561	127171	95171	86455	100157	78323	53902	71233	75213
BENZOATE (CAS# 65-85-0); (M-H)-	221572	280120	262354	372268	246218	470891	434666	476307	523946	615829	451659	328375	347818	373315	242074
BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M-H)-	2568	2513			1710		2121	1443		1578					1086
BETA-MALTOSE (CAS# 69-79-4); (2M+CL)-[-H2O]		1443			2474	4148	2585		1320		1837	1553	2263	1047	1572
BETA-MALTOSE (CAS# 69-79-4); (M+CL)-					30796				38491	29421		5243		8758	3176
BIOTIN (CAS# 58-85-5); (M-H)-	11462		10699	6337	2990			11585	15057	22344	5442	29485			
BOC-LYS-OH (CAS# 13734-28-6); (M-H)-				7175	3722			2520	8941	5195		7679		3144	
BOC-SER-OH (CAS# 3262-72-4); (M-H)-	1476	2931	2324	2709	1338	2899	6977	6414	7651		4944		3204	5365	5369
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+CL)-		2102						4216							
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+HCOO)-							2549								
CAPRYLIC ACID (CAS# 124-07-2); (M-H)-	2769	9805	11365	12475		12111	2484	9909	7485	3264	3290	1530	10037	2513	
CATECHOL (CAS# 120-80-9); (M-H)-	100406		36922	68081	53814		111921							49057	
CELLOBIOSE (CAS# 528-50-7); (M+CL)-					30796				38491	29421		3329	1250	8758	3176
CHOLATE (CAS# 81-25-4); (2M-H)-			2809		179323		6745		5857	11619	3002				
CHOLATE (CAS# 81-25-4); (M+CL)-					56780					4180					
CHOLATE (CAS# 81-25-4); (M-H)-	46071	8319	142865	44392	1426158	84047	242337	65453	233703	319917	163970	58154		21419	55249
CINNAMIC ACID (CAS# 140-10-3); (M-H)-	2504	8141	4726	14041		18354	22955	21525	34179	35935	21860	11795	11648	22256	11670
CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)-	318724	447330	305537	279092	45305	535708	335062	546691	437038	319355	266214	229185	252092	182524	253243
CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)-	4857225	4761500	3815664	3981855	1808417	4382405	4242918	4475934	4725026	4847601	4484694	4329974	3753399	4500695	4470566
CIS-ZEATIN (CAS# 1637-39-4); (M+CL)-	1239309	1203315	1330137	1245168	830772	1345946	1296813	1274004	1514674	1351106	1307200	1184451	1245548	1317596	1212306
CIS-ZEATIN (CAS# 1637-39-4); (M-H)-	3004808	3021564	3260798	3123528	2056407	3418841	3261840	3196678	3718003	3245211	3250212	2944483	3168536	3282125	2978874
CITRAMALATE (CAS# 2306-22-1); (M-H)-											6712				
CITRATE (CAS# 77-92-9); (M-H)-	1406195	397033	645222	498319	424001	541273	565048	595746	529779	582470	653652	401843	456669	466471	516209
CITRULLINE (CAS# 372-75-8); (M-H)-		3423			46992	9085	5976		19996				3409		
CORTICOSTERONE (CAS# 50-22-6); (M+CL)-	24178	7176	22963	19705	5340			17062	19380	13880	22398	22832	25337		29075
CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)-	129330		147263	123261			76542	78436	96842	70907	102606	147887	110183	105188	167799
CORTISOL 21-ACETATE (CAS# 50-03-3); (M+CL)-		2029						5481				6548			
CORTISOL 21-ACETATE (CAS# 50-03-3); (M+HCOO)-				8590			9246						11557		
CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)-	9243400	8644645	8110552	9295354	5171659	12800000	10100000	11400000	13900000	11000000	11000000	9257512	10000000	15200000	11400000
CYTIDINE (CAS# 65-46-3); (M+CL)-		10791		4669			5766	4563	6567						2712
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)-	407104				214725		279713	293740			329606	230927	12710	28040	55646
D-LYXOSE (CAS# 1114-34-7); (M+CL)-							1676					1833			
D-LYXOSE (CAS# 1114-34-7); (M+HCOO)-	396265				214634		278846	286368			323429		12710		54727
D-LYXOSE (CAS# 1114-34-7); (M-H)-							4653			4028			4264		
D-ORNITHINE (CAS# 348-66-3); (M-H)-	3030														
D-PSICOSE (CAS# 551-68-8); (M+CL)-				10700000	10400000								1062462		
D-TAGATOSE (CAS# 87-81-0); (M+CL)-				10700000	10400000								1062462		
DECANOATE (CAS# 334-48-5); (M-H)-		12809	11191	11033	6895	19087	27225	14211	11866	10973	10782	10463	12192	8940	11101
DEHYDROASCORBATE (CAS# 490-83-5); (M+CL)-		2808													
DEHYDROASCORBATE (CAS# 490-83-5); (M-H)-	66554	47249	75453	47791	62455	64039	50563	61729	64755	68371	69188	37891	55177	44483	43095
DEOXYADENOSINE (CAS# 16373-93-6); (M+CL)-	13666	11763	16146	16277	5411	11072	18768	10856	17954	15795	16818	11852	18221	16904	14790
DEOXYCHOLIC ACID (CAS# 83-44-3); (2M-H)-					1922					1670					
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+CL)-					2274										
DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)-	80727	34560	6658	37568	108532	73344	12747	27496	18881	107103	95690	13441	35668	68450	86304
DEOXYCYTIDINE (CAS# 951-77-9); (M+CL)-												1077			
DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)-									1337						
DEOXYURIDINE (CAS# 951-78-0); (M+CL)-	1595850	1002732	1603193	1610047	1131638	1353556	1146489	1105725	1861465	1602125	1701970	1225080	935561	1305273	1315714
DEOXYURIDINE (CAS# 951-78-0); (M+HCOO)-	131691	81609	129568	130490	124674	112757	90402	81629	139085	126148	140725	101316	77936	102928	101911
DEOXYURIDINE (CAS# 951-78-0); (M-H)-	113583	86092	130918	121402	120811	117036	90093	86439	142162	120084	131442	99645	75971	103413	100085
DGMP (CAS# 902-04-5); (M-H)-	277968	125184	143686	414750		306101	96780	357833		66152	111464	109778	169912	31810	94992
DIACETYL (CAS# 431-03-8); (M+HCOO)-	71775	23958	31382	35035	21793	46187	73634	31018	35878	38157	31250	26825	26196	40577	29451
DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)-	1372782	1322802	681748	510379	378133	660395	933141	890482	994870	1335607	1328155	1061353	635159	1452130	1331867
DUMP (CAS# 964-26-1); (M-H)-							4941							4320	
ELAIDIC ACID (CAS# 112-79-8); (M-H)-	4857225	4761500	3815789	3981860	1808417	4382405	4242919	4475893	4727030	4847604	4484806	4329814	3753399	4500770	4470533
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)-	633452	604289	623988	565856	315538	702252	651282	612255	791098	750785	708455	553179	562613	735274	598020
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)-	6606583	6140651	6719007	6119140	3519509	7573159	7033249	6258573	7871983	7624320	7586066	5896462	5992817	7755968	6188984
ERUCIC ACID (CAS# 112-86-7); (M-H)-	24692	31264	17287	24115	2997	123009	25583	54354	22622	15395	15271	11781	11926	8326	10487
ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)-	24910	13119	17916	10386	4684	27801	28172	24144	27978	28043	32094	8223	12263	21164	22605
FERULATE (CAS# 1135-24-6); (M-H)-	7735			1884	2471	5080	5073	6834		3614	6441		3171		5862
FRUCTOSE (CAS# 57-48-7); (M+CL)-				10700000	10400000								1062462		
FRUCTOSE (CAS# 57-48-7); (M+HCOO)-	36592	33177	36097	29920	11674	38755	36067	29775	44534	32585	37123	28341	39179	35771	25537
FUMARATE (CAS# 110-17-8); (M-H)-	51753	12768	25375	25535	31298	23980	25126	25420	28230	25133	25030		11146	21042	20676
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)-	71852	31411	31382	35035	21976	46184	73634	31018	35878	38157	32268	22561	26196	40577	29451
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M-H)-					3352			2413	2009						6612
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)-	1118256	1064793	989373	1041991	945310	1092344	1030333	1082035	1095207	1131306	1075921	1045416	991457	1043223	1022296
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)-	12550	10961	13833	13418	4430	16524	13515	12804	18617	14950	13876	10688	13205	13503	10506
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)-	2096	3452								21888			7970		
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)-	436799	444375	476250	470581	256251	524877	486906	462255	564459	503745	480809	423930	450181	489096	412598
GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O]	338475	176192	341391	197687	8903	350560	212874	219789	256141	240325	260708	134549	357883	173175	134327
GLUCONIC ACID (CAS# 526-95-4); (M-H)-	407104			645071	214725	33327	279713	293740			329606	230927	12710	28040	166683
GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O]					30796				38491	2440		3329	1250	8758	
GLUCOSE (CAS# 50-99-7); (M+CL)-				10700000	10400000								1062462		
GLUTAMATE (CAS# 56-86-0); (M-H)-					13673			48044					38540		
GLUTAMINE (CAS# 56-85-9); (M-H)-	66550					86936	89340			52016	54735		50074		
GLUTARATE (CAS# 110-94-1); (M-H)-	71852	31411	31382	35035	21976	46184	73634	31018	35878	38157	32268	22561	26196	40577	29451
GLUTATHIONE (CAS# 27025-41-8); (M-H)-	94146	72205	96763	76098	35178	55493	75560	108867	91095	115741	68527	81139	245022	57548	88758
GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O]	189302	42389	105599	47330	62474		229873	70603	88993	67310	71596	107633	165985		136509
GLYCERATE (CAS# 473-81-4); (M-H)-			2673												
GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)-	2858	2864	12694	6956		3463				9573				5564	14029
GLYCINE (CAS# 56-40-6); (M-H)-										1416					
GLYCOCHOLATE (CAS# 475-31-0); (M-H)-					51728										
GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M-H)-										6332					
GUANINE (CAS# 73-40-5); (M-H)-	6799	2804					5879	5673		4526	4918	1551			3126
GUANOSINE (CAS# 118-00-3); (M+CL)-														6944	
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)-		31327	46785	37052	16087	29747		42288	25456	38012	24980	17628	59737		29771
HEPTADECANOATE (CAS# 506-12-7); (M-H)-	324513	327982	364637	378410	187116	352563	300256	356084	353061	329562	318808	286608	333685	289242	314944
HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)-	17296	19024	18108	16100	12227	35272	18819	36525	26796	21792	15977	13110	13383	15980	17269
HEXANOATE (CAS# 142-62-1); (M-H)-	1773					4116	2557		2893	2650				3852	
HIPPURATE (CAS# 495-69-2); (M-H)-	28100000	24300000	24200000	25700000	9245691	31700000	33800000	32100000	34200000	27000000	31500000	26200000	28000000	30100000	26000000
HOMOVANILLATE (CAS# 306-08-1); (2M-H)-							2985			2318	1689		1703	3189	
HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)-	716988	656026	799286	749032	2694829	665508	722300	610414	737215	727859	818587	669970	727359	719112	730349
HYPOXANTHINE (CAS# 68-94-0); (M-H)-	107234		57011	52680	46291	68242		50744	190044		10269	29417	44896	243210	71641
IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M-H)-				1486						2101					
INDOLE-3-ACETATE (CAS# 87-51-4); (M-H)-													1322		
INDOLE-3-PYRUVIC ACID (CAS# 392-12-1); (M-H)-	6481	4397	4585	1679	2269	3853	5688	4079	4828	2780	5129	2473	6040	6630	4565
INOSINE (CAS# 58-63-9); (M+CL)-						190440			254250		173113			473782	
INOSINE (CAS# 58-63-9); (M-H)-	630903	163984	465273	174522	62684	486727	1045061	313157	1151356	470448	528970	423915	308679	1272254	550735
INOSINE 5'-DIPHOSPHATE (CAS# 86-04-4); (M-H)-													1195		
INOSINE 5'-PHOSPHATE (CAS# 131-99-7); (M-H)-														1863	
ISOCITRATE (CAS# 320-77-4); (M-H)-	1404769	391216	637556	495539	419485	535791	561184	591595	525730	577121	647966	399154	460343	462595	513213
ISOLEUCINE (CAS# 73-32-5); (M-H)-	144868	76729	143897	11338		128805	149270	128118	160616	70563	146443	74892	115852	136663	
ITACONATE (CAS# 97-65-4); (M-H)-	16997	19202	8994	6397		60372	52229	23247		18920	10563		8378	13542	23894
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)-	36988	43304	48103	43699	13365	52503	42997	41946	58456	47316	43114	36675	39824	45809	38722
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)-	1849812	1895511	2038429	1872180	1095640	1982720	1968162	1924931	2199534	1927470	2038553	1887177	1793118	2143174	1866915
KYNURENINE (CAS# 343-65-7); (M-H)-					11409								14040		
L-ARGININE (CAS# 74-79-3); (M-H)-	3248			4590			4374	3682	3231		4126		2748		2509
L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O]	42842		32126				9098	37916	42293	39839	26724	16716	56452	50890	2275
L-GULONATE (CAS# 6322-07-2); (M-H)-	396265			613284	213842	33246	278848	286367			322792	131980	12710		166025
L-HISTIDINE (CAS# 71-00-1); (M-H)-	24714		28794		53079	23595	25674			14363			21978		
L-HISTIDINOL (CAS# 4836-52-6); (M-H)-				1291											
L-RHAMNOSE (CAS# 10030-85-0); (M-H)-		1565									1694		11355		
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)-	73780	61870	80643	66046	48552	76824	76763	68336		74245	73920	61780	62072	77618	64932
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)-		237293	240752	261130	147375	275659	245575		314358		255152	218547	235907	246694	233444
LACTOSE (CAS# 63-42-3); (M+CL)-					30796				38491	29421		3329	1250	8758	3176
LACTOSE (CAS# 63-42-3); (M-H)-									1384	1533	1198			1192	
LAURIC ACID (CAS# 143-07-7); (M-H)-	42050	33966	27491	33625	24441	44344	43519	39144	38524	43836	38711	35314	32435	33507	31339
LEUCINE (CAS# 328-39-2); (M-H)-	144868	76729	243433	11338		128805	151082	128118	160616	70812	146443	74892	115852	136663	
LEUKOTRIENE B4 (CAS# 71160-24-2); (M-H)-	35383	17341	50097	33217	8045	9739	37395	6559	45285	32089	37280	12252	6243	7392	27253
LIGNOCERIC ACID (CAS# 557-59-5); (M-H)-	119915	109953	99929	64981	54107	131320	101853	92705	101122	113906	105574	105321	71504	99190	100035
LINOLEATE (CAS# 60-33-3); (M-H)-	4050515	3660489	3034258	3290820	2096854	3088201	2864288	3043973	3410203	4179635	3307610	3719533	2815477	4063456	3740116
LITHOCHOLIC ACID (CAS# 434-13-9); (M+HCOO)-					2868							3034	1427		
LYSINE (CAS# 56-87-1); (M-H)-	3614		5975	5033	4190	2327	2295	2011	2302	1958	5188	2586	3385	1623	2111
LYSOPHOSPHATIDIC ACID (CAS# 0); (M-H)-						1296		1098							
MALATE (CAS# 97-67-6); (M-H)+[-H2O]	152286		122974	94103	78223	137860	109237	126796	132714	114524	122606	56859	107631	70098	70988
MALATE (CAS# 97-67-6); (M-H)-	1558854	590423	1105345	894669	76654		980409	1152775	1202085	1022251	1138391	518963		656429	705131
MALEIC ACID (CAS# 110-16-7); (M-H)-	51753	13885	25375	25087	80436	25810	25126	33206	28230	25133	25030		11146	21042	75227
MALTOSE (CAS# 69-79-4); (M+CL)-					30796				38491	29421		3329	1250	8758	3176
MANDELIC ACID (CAS# 611-71-2); (M-H)-	17533	15760	14685	8365	6964	12572	10627	20124	10727	17753	10622	6484	21211	10267	6170
MELIBIOSE (CAS# 585-99-9); (M+CL)-					30796				38491	29421		3329	1250	8758	
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)-	154753	128325	217407	151656	116724	183790	153160	168881	172573	157040	169599	110672	180655	138144	131387
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)-	6880	26731		5101	45786									9942	
METHYLMALONATE (CAS# 516-05-2); (M-H)-	317762	131151	184162	179479	139339	302718	298724	233657	274211		235616	136278	126425	10754	174244
MEVALONIC ACID (CAS# 674-26-0); (M-H)-	92968	57902	76205	53959	18310	84375	68078	58267	85507	71780	72825	49610	62358	78395	63226
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)-	93105	57712	55082	58418	24430	104489	4387	81264	108355	74476	82061	56754	68504	107718	86915
MYRISTIC ACID (CAS# 544-63-8); (M-H)-	400434	379103	354743	349060	353700	309191	315182	321077	321874	395688	393759	372776	350351	374540	367526
MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)-	23263	40001	19836	24261	9652	24229	16221	28288	43767	47382	24932	28032	14272	37431	30814
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)-			164509	167589	151802		160464	191375			175468	156831	153501	190622	
N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)-			164509	167589	151802		160464	191375			175468	156831	153501	190622	
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)-	63565	32029	49262	29681	32031	40294	39707	49886	81265	45823	48212	26594	30098	42165	40580
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)-	131781	48644	72111	63109	21404	80007	73018	70356	61225	60721	56327	41848	59787	41705	59052
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)-					13673			45720							
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)-	141572	87869	120314	88246	51247	121037	131607	114845	105295	84555	102295	71714	95510	108129	82724
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)-					23664						16268	16691		15769	25073
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)-	456397	147886	423543	169279	54139	244145	340481	232509	250364	160905	262699	138364	139877	221077	196480
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)-	76070	27599	62981	52274	93440	58441	46368	57568	24391	52922	52769	25163	54882	33721	18193
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)-			164509	167589	151802		160464	191375			175468	156831	153501	190622	
N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)-	21365	22536	36192	16198	12772	18685	26001	22033	47176	38393	22534	25301	21726	35540	23549
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)-	37534	27617	36974	53552	1099	50788	6957	26884	53539	51308	34430	19314	39640	21825	20887
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)-					13673			48044					38540		
N-OLEOYLGLYCINE (CAS# 2601-90-3); (2M-H)-										1065					
NERVONIC ACID (CAS# 506-37-6); (M-H)-	20049	21697	17175	12743	4329	46689	28025	38965	29857	28798	23323	21843	6245	14419	15425
NICOTINATE (CAS# 59-67-6); (M-H)-					31436	30577				26490					19557
NONANOATE (CAS# 112-05-0); (M-H)-	13551	7895	9725	7699	6531	17522	16396	12904	14270	12486	11323	8279	8982	12729	7711
NORLEUCINE (CAS# 327-57-1); (M-H)-	144868	76729	103118	11338		128805	151082	128118	160616	70812	146443	74892	115852	136663	
OLEIC ACID (CAS# 112-80-1); (M-H)-	4857287	4761647	3814269	3974832	1808417	4383589	4246492	4475600	4726751	4847687	4483172	4329458	3752908	4499656	4470450
OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M-H)-	4769					3903	6715	1898							
OMEPRAZOLE SULFONE (CAS# 88546-55-8); (M-H)-														1413	
OPHTHALMIC ACID (CAS# 495-27-2); (M-H)-	4830	1740		8467	17301	4115	3114	3530		8858	3058	6612			7421
OROTATE (CAS# 65-86-1); (M-H)-		6317	5534			8845		9130	11284			2792		5877	
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)-	94146	72205	96763	76098	35178	55493	75560	108867	91095	115741	68527	81139	245022	57548	88758
PALATINOSE (CAS# 343336-76-5); (M+CL)-					30796				38491	29421		3329	1250	8758	3176
PALMITATE (CAS# 57-10-3); (M-H)-	2912628	2932193	2769274	2900071	2740752	2567857	2840765	2649915	2968194	2916769	2780050	2704735	2493045	2664223	2630682
PALMITOLEIC ACID (CAS# 373-49-9); (M-H)-	1620526	1844398	991110	1149457	239775	1582036	1552048	1722614	1837321	1645176	1609632	1480569	1151202	1612401	1559546
PANTOTHENATE (CAS# 79-83-4); (M+CL)-	30563	15029	20802	20073	10108	23835	17861	22599	24257	19061	16876	14476	14482	14383	11076
PANTOTHENATE (CAS# 79-83-4); (M-H)-	383842	246433	333197	275720	197877	351712	230394	319039	357702	281125	275234	245948	255610	212111	175373
PENTANOATE (CAS# 109-52-4); (M+HCOO)-	50427	24197	50476	35525	13077	62476				36447	27267		35397		23766
PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)-	335649	96549	195805	157551	89876	174797	214680	191963	148342	150186	168251	98990	156244	146836	150434
PHENYL ACETATE (CAS# 122-79-2); (M-H)-	19465	4028		13835	2290	6352	14013	15347	12146	11337					2653
PHENYLALANINE (CAS# 63-91-2); (M-H)-	555061	316493	671257	359592	615845	542514	510976	544644	487448	405720	540482	333761	486968	428589	396021
PHENYLPYRUVATE (CAS# 156-06-9); (M-H)-	8292		6404		2534			2647			4870		2006		2438
PHYTANATE (CAS# 14721-66-5); (M-H)-	38877	57542	49781	51363	19432		44652	62346	58845	44004	39917	33720	46573	28819	38031
PICOLINIC ACID (CAS# 98-98-6); (M-H)-					27689	31061									23544
PINITOL (CAS# 10284-63-6); (M+CL)-	154753	128325	217407	151656	116724	183790	153160	168881	168243	157040	169599	110672	180655	138144	131387
PROPENOATE (CAS# 79-10-7); (M-H)-							18954	9398							
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+CL)-					2297						1204				
PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)-						9738			1913						
PTERIN (CAS# 2236-60-4); (M-H)-						1224									2825
PURINE (CAS# 120-73-0); (M-H)-		21659	85117		11486	48257	40717	29119			9194	35305	14086		
PYRUVATE (CAS# 127-17-3); (M-H)-	2741		2244				1698		13556	21086	2586	1171	2057	15110	11093
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+HCOO)-											2063				1290
RAFFINOSE (CAS# 512-69-6); (M+CL)-	2705	1782	2535	2580	3065	3442	2927	3340			2206	2229	2839		2909
RETINOATE (CAS# 302-79-4); (M-H)-		6277	7271	7077	5144	6220	6660	6114	7195	7563	7994	5141	6593	5526	5427
RIBOSE (CAS# 50-69-1); (M+CL)-							1083	3727				1833			
RIBOSE 5-PHOSPHATE (CAS# 4300-28-1); (M-H)-				2076									1489		
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)-	9803			6896		6509	6942	11656	12401	9687	9664		10788	6000	5872
SALICYLATE (CAS# 69-72-7); (M-H)-	455583	149645	297207	243540	257715	284997	313696	271038	80824	157510	233901	89069	344614	85502	78282
SALICYLURIC ACID (CAS# 487-54-7); (M-H)-			1989		2355	4398	3674	4159		1654		1635	3186	1240	
SEBACIC ACID (CAS# 111-20-6); (M-H)-	1013334	1552392	1071772	1009180	762032	2148451	2027487	1028852	2724742	2526177	2519492	1766923	1172594	2164823	183875
SERINE (CAS# 56-45-1); (M-H)-	3059		3212	2104	2631	3398	1798	2447	1585	2301	2345	1466	1726		
SHIKIMATE (CAS# 138-59-0); (M-H)-													1472		
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+CL)-	69047			70218	63415	79445			77870	61799		62109	70017		50767
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+HCOO)-		2303											1958		
STACHYOSE (CAS# 54261-98-2); (M+CL)-	1607	1443	2028	3114	2474	4148	2585	2607	1320		1837	1553	2263	1047	1946
STEARATE (CAS# 57-11-4); (M-H)-	3321226	3184149	3523519	3513894	3259378	3571222	3273675	3893600	3504870	3425181	3174968	3220801	3176239	3053934	3139440
SUBERIC ACID (CAS# 505-48-6); (M-H)-	387582	325271	307372	395897	151914	617786	462880	473826	580407	435296	441718	332948	404616	655835	458404
SUCCINATE (CAS# 110-15-6); (M-H)-	317762	131151	184162	179479	139339	302718	298724	233657	274211		235616	136278	126425	189157	174244
SUCROSE (CAS# 57-50-1); (M+CL)-					30796				38491	29421		3329		8758	3176
TAURINE (CAS# 107-35-7); (M-H)-	80996		53238			101482	81553			65562	81398		56401	82018	214287
THEOPHYLLINE (CAS# 58-55-9); (M-H)-											7029				
THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O]					13673			45720							
THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-	63807	32741	78101	53480	9947	66839	57077	90213	87818	55755	66499	35569	69824		44358
THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O]						9738			1913						
THYMIDINE (CAS# 50-89-5); (M+CL)-	1002853	497732	720155	934608	407590	775510	572740	645377	881055	975118	874213	694245	548491	607300	745998
THYMIDINE (CAS# 50-89-5); (M+HCOO)-	294159	171643	225962	300345	175937	238933	186140	192270	264078		280066	240877	177979	206333	235082
THYMIDINE (CAS# 50-89-5); (M-H)-	188243	119085	139595	193137	114097	158669	120943	131302	180121	193833	187152	154078	113497	137536	154197
THYROXINE (CAS# 51-48-9); (M-H)-	7044	2979		4629	4695		3658	2363	4242	4758	4818	3975	1912	5729	5216
TRANS-ACONITATE (CAS# 4023-65-8); (M-H)-	128858	38560	85110	60893	62455	64039	62376	67980	72183	68371	64210	40980	55177	46014	57918
TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)-	4857740	4761883	3814886	3974832	1808417	4383376	4246492	4475674	4724441	4847687	4483172	4329489	3752908	4499656	4470435
TRIACONTANOIC ACID (CAS# 506-50-3); (M-H)-	12990	13575	13844	13148	10899	13276	12533	13223	13603	12709	12916	12965	12835	12980	13772
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-	13816					4319				3037			4220		
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O]	16362	62089	47861	42212	57971	90771		58647	56711	42727	95220	22185	66064	55448	14865
TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)-	66624	59690	44134	26543	36958	57104	52042	46410	48516	49858	54685	52546	31703	55720	61997
TRIDECANOIC ACID (CAS# 638-53-9); (M-H)-	13405	17051	13464	10905	10663	12481	18400	9395	9862	17973	7709	8678	12607	10056	18861
TRYPTOPHAN (CAS# 73-22-3); (2M-H)-					25387										
TRYPTOPHAN (CAS# 73-22-3); (M-H)-	584238	352762	607047	362672	423033	429852	431931	538023	636322	406878	461444	360743	386607	480753	518280
TYROSINE (CAS# 60-18-4); (M-H)-	203809	84892	152513	120046	302647	121806	106018	146672	107913	95088	123534	82318	111251	85488	114383
UDP-GLUCOSE (CAS# 133-89-1); (M-H)-													7353		
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)-					1725								6342		2465
URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M-H)-			5534					7821	11284			2792		5877	
URATE (CAS# 69-93-2); (M-H)-	1482589	697982	532189	401535	1112210	954455	1859117	854212	920370	1041108	1269842	965308	96622	1188503	1062257
URIDINE (CAS# 58-96-8); (M+CL)-	1658948	902829	1644345	1274019	1617324	1337765	1680414	1430252	2278848	1975459	1867146	1070465	975613	1386417	1383498
URIDINE (CAS# 58-96-8); (M+HCOO)-	32719	37299	34029	36298	39566	39501	48270	36078		52799	50562	37429		48091	40670
URIDINE (CAS# 58-96-8); (M-H)-	208434	168217	218389	190747	196250	184052	228755	192907	353542	264346	283634	177859	160156	239757	214353
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)-	20415	16508	15590	23926	13800										21775
URSODIOL (CAS# 128-13-2); (M+HCOO)-				2513	10360		6172	1409	6332	13589	7680				
URSODIOL (CAS# 128-13-2); (M-H)-			6658		108532		14137	27496		107103	40750				5983
VALINE (CAS# 72-18-4); (M-H)-					3811			1836							
XANTHINE (CAS# 69-89-6); (M-H)-	1255177	246538	1047579	478039	157834	1100486	939769	1536450	1392175	808120	967147	421697	1075566	889117	689870
XANTHOSINE (CAS# 146-80-5); (M-H)-		31173		21069			83384	23272	49927				17356	25337	46852
XYLOSE (CAS# 58-86-6); (M+HCOO)-	415530				219451			298257			335721		12710	28676	59166
ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)-	1239309	1203315	1330137	1245168	830519	1345946	1296813	1274004	1514674	1351109	1307200	1184451	1245548	1317596	1212306
ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)-	3004808	3021564	3260798	3123528	2056407	3418841	3261840	3196678	3718003	3245211	3255871	2944483	3168536	3282125	2978874
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	moverz_quant	ri	ri_type	pubchem_id	inchi_key	kegg_id	other_id	other_id_type
(S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M-H)-	198.066	0.696		440473
(S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)-	130.0634	4.314		47
(S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)-	158.0331	0.918		1149667
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+HCOO)-	356.2929	22.698		5283468
10-HYDROXYDECANOATE (CAS# 1679-53-4); (M-H)-	188.1395	13.628		6991989
11-DEOXYCORTISOL (CAS# 152-58-9); (M+CL)-	346.2135	15.508		440707
11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)-	346.213	15.471		440707
16:0 LYSO PC (CAS# 17364-16-8); (M+CL)-	495.3355	22.231		460602
16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)-	495.3335	22.216		460602
16:0-18:0 PC (CAS# 59403-51-9); (M+CL)-	761.5877	25.545		18631368
16:0-18:0 PC (CAS# 59403-51-9); (M+HCOO)-	761.5917	25.719		18631368
17ALPHA-HYDROXYPROGESTERONE (CAS# 68-96-2); (M+CL)-	330.2225	17.972		6238
18:0 LYSO-PE (CAS# 69747-55-3); (M-H)-	481.319	22.654		9547068
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+CL)-	267.0962	1.81		187790
2'-DEOXYINOSINE (CAS# 890-38-0); (M-H)-	252.084	2.075		65058
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)-	118.0633	3.526		853180
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M-H)-	150.035	3.382		11427
2-HYDROXYBUTYRATE (CAS# ); (M-H)-	104.0479	1.752		11266
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)-	146.0583	3.601		12046
2-METHYLMALEATE (CAS# 498-23-7); (M-H)-	130.0269	2.385		643798
20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)-	551.3965	22.93		24779473
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+HCOO)-	814.6908	28.177		44260127
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)-	182.0578	3.841		9378
3-(4-HYDROXYPHENYL)PYRUVATE (CAS# 156-39-8 ); (M-H)-	180.0423	8.446		979
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)-	162.0521	1.641		1662
3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)-	152.0472	8.475		12122
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)-	146.0583	3.591		12284
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)-	160.0737	5.737		12292
3-NITRO-L-TYROSINE (CAS# 621-44-3); (M-H)-	226.0592	2.849		65124
3-SULFINO-L-ALANINE (CAS# 1115-65-7); (M-H)-	153.0082	0.681		109
3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M-H)-	132.0527	0.911		111
3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+CL)-[-H2O]	318.2586	20.646		92787
4-COUMARATE (CAS# 501-98-4); (M-H)-	164.0473	7.004		637542
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M-H)-	189.0422	4.964		3845
4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)-	138.0307	4.12		135
4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)-	130.0631	4.719		70
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)-	130.0631	4.719		70
4-NITROBENZOIC ACID (CAS# 62-23-7); (M-H)-	167.0219	8.403		101532566
4-NITROPHENOL (CAS# 100-02-7); (M-H)-	139.0268	7.088		980
4-PYRIDOXATE (CAS# 82-82-6); (M-H)-	183.0529	1.907		6723
5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)-	251.0998	2.538		439182
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)-	297.0898	4.548		439176
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)-	297.0899	4.55		439176
5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)-	117.0782	0.968		138
5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M-H)-	361.1105	12.368		119560
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)-	220.0834	1.801		439280
5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M-H)-	459.183	3.846		9825434
5-OXOPROLINE (CAS# 4042-36-8); (M-H)-	129.0423	1.209		7405
5-VALEROLACTONE (CAS# 542-28-9); (M+HCOO)-	100.0533	1.929		10953
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)-	160.0737	5.737		385
ACETOACETATE (CAS# 541-50-4); (M-H)-	102.0324	2.551		96
ADENOSINE (CAS# 58-61-7); (M+CL)-	267.0962	1.81		60961
ADENOSINE (CAS# 58-61-7); (M+HCOO)-	267.0971	1.814		60961
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (2M-H)+	347.0609	0.969		6083
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)-	347.0634	0.966		6083
ADIPIC ACID (CAS# 124-04-9 ); (M-H)-	146.0583	3.591		196
ALDOSTERONE (CAS# 52-39-1); (M+CL)-	360.1922	12.832		5839
ALDOSTERONE (CAS# 52-39-1); (M+HCOO)-	360.1911	12.45		5839
ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O]	180.0638	1.636		439507
ALPHA-HYDROXYISOBUTYRIC ACID (CAS# 594-61-6); (M-H)-	104.0479	1.752		440873
ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M-H)-	146.0216	0.926		51
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)-	278.2228	22.885		5280934
ARACHIDIC ACID (CAS# 506-30-9); (M-H)-	312.3036	23.62		10467
ARACHIDONATE (CAS# 506-32-1); (M-H)-	304.2407	22.726		444899
ASPARAGINE (CAS# 70-47-3); (M-H)-	132.0527	0.911		6267
ASPIRIN (CAS# 50-78-2); (M-H)-	180.0423	8.446		2244
AZELAIC ACID (CAS# 123-99-9); (M-H)-	188.1051	10.802		2266
BEHENIC ACID (CAS# 112-85-6); (M-H)-	340.3345	24.131		8215
BENZOATE (CAS# 65-85-0); (M-H)-	122.0365	8.385		243
BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M-H)-	240.1204	0.647		112072
BETA-MALTOSE (CAS# 69-79-4); (2M+CL)-[-H2O]	342.1146	0.71		439186
BETA-MALTOSE (CAS# 69-79-4); (M+CL)-	342.1139	0.725		439186
BIOTIN (CAS# 58-85-5); (M-H)-	244.0886	6.343		11966127
BOC-LYS-OH (CAS# 13734-28-6); (M-H)-	246.1589	4.788		2733284
BOC-SER-OH (CAS# 3262-72-4); (M-H)-	205.0952	6.9		98766
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+CL)-	643.5053	23.321		46891735
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+HCOO)-	643.4974	22.985		46891735
CAPRYLIC ACID (CAS# 124-07-2); (M-H)-	144.115	10.152		379
CATECHOL (CAS# 120-80-9); (M-H)-	110.0372	2.489		289
CELLOBIOSE (CAS# 528-50-7); (M+CL)-	342.1139	0.742		294
CHOLATE (CAS# 81-25-4); (2M-H)-	408.2854	20.406		221493
CHOLATE (CAS# 81-25-4); (M+CL)-	408.2895	20.509		221493
CHOLATE (CAS# 81-25-4); (M-H)-	408.2879	20.405		221493
CINNAMIC ACID (CAS# 140-10-3); (M-H)-	148.0525	11.599		444539
CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)-	310.2879	23.284		5282768
CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)-	282.2566	22.955		5282761
CIS-ZEATIN (CAS# 1637-39-4); (M+CL)-	219.1124	3.945		688597
CIS-ZEATIN (CAS# 1637-39-4); (M-H)-	219.1125	3.944		688597
CITRAMALATE (CAS# 2306-22-1); (M-H)-	148.0361	1.421		441696
CITRATE (CAS# 77-92-9); (M-H)-	192.0269	1.041		311
CITRULLINE (CAS# 372-75-8); (M-H)-	175.0945	0.675		9750
CORTICOSTERONE (CAS# 50-22-6); (M+CL)-	346.2128	15.473		5753
CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)-	346.213	15.471		5753
CORTISOL 21-ACETATE (CAS# 50-03-3); (M+CL)-	404.2222	16.066		5744
CORTISOL 21-ACETATE (CAS# 50-03-3); (M+HCOO)-	404.2238	16.033		5744
CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)-	142.0995	10.802		15091
CYTIDINE (CAS# 65-46-3); (M+CL)-	243.084	0.711		6175
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)-	150.0515	0.758		66308
D-LYXOSE (CAS# 1114-34-7); (M+CL)-	150.0515	0.706		65550
D-LYXOSE (CAS# 1114-34-7); (M+HCOO)-	150.0515	0.736		65550
D-LYXOSE (CAS# 1114-34-7); (M-H)-	150.0514	0.664		65550
D-ORNITHINE (CAS# 348-66-3); (M-H)-	132.0887	0.629		6262
D-PSICOSE (CAS# 551-68-8); (M+CL)-	180.0616	0.669		90008
D-TAGATOSE (CAS# 87-81-0); (M+CL)-	180.0633	0.668		90008
DECANOATE (CAS# 334-48-5); (M-H)-	172.146	19.895		2969
DEHYDROASCORBATE (CAS# 490-83-5); (M+CL)-	174.0147	0.659		210328
DEHYDROASCORBATE (CAS# 490-83-5); (M-H)-	174.0161	0.853		210328
DEOXYADENOSINE (CAS# 16373-93-6); (M+CL)-	251.1019	1.817		13730
DEOXYCHOLIC ACID (CAS# 83-44-3); (2M-H)-	392.2904	21.741		222528
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+CL)-	392.289	21.749		222528
DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)-	392.2934	21.869		222528
DEOXYCYTIDINE (CAS# 951-77-9); (M+CL)-	227.0892	0.704		13711
DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)-	227.0885	0.976		13711
DEOXYURIDINE (CAS# 951-78-0); (M+CL)-	228.075	1.65		13712
DEOXYURIDINE (CAS# 951-78-0); (M+HCOO)-	228.0738	1.643		13712
DEOXYURIDINE (CAS# 951-78-0); (M-H)-	228.0726	1.647		13712
DGMP (CAS# 902-04-5); (M-H)-	347.064	1.17		6994968
DIACETYL (CAS# 431-03-8); (M+HCOO)-	86.0369	2.07		650
DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)-	328.2412	22.717		445580
DUMP (CAS# 964-26-1); (M-H)-	308.0393	0.988		65063
ELAIDIC ACID (CAS# 112-79-8); (M-H)-	282.2566	22.955		637517
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)-	480.3461	19.873		115196
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)-	480.3465	19.873		115196
ERUCIC ACID (CAS# 112-86-7); (M-H)-	338.3192	23.691		5281116
ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)-	132.0418	2.552		11756
FERULATE (CAS# 1135-24-6); (M-H)-	194.0568	8.034		445858
FRUCTOSE (CAS# 57-48-7); (M+CL)-	180.0633	0.668		5984
FRUCTOSE (CAS# 57-48-7); (M+HCOO)-	180.0636	0.644		5984
FUMARATE (CAS# 110-17-8); (M-H)-	116.0117	1.269		444972
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)-	86.0369	2.07		7302
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M-H)-	250.0619	0.795		123938
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)-	278.2228	22.885		5280933
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)-	346.1433	8.559		6466
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)-	346.1444	8.68		6466
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)-	346.1424	8.558		6466
GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O]	210.0365	0.751		33037
GLUCONIC ACID (CAS# 526-95-4); (M-H)-	196.0569	0.728		10690
GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O]	180.0625	0.778		5793
GLUCOSE (CAS# 50-99-7); (M+CL)-	180.0633	0.668		5793
GLUTAMATE (CAS# 56-86-0); (M-H)-	147.0521	0.712		33032
GLUTAMINE (CAS# 56-85-9); (M-H)-	146.0692	0.649		5961
GLUTARATE (CAS# 110-94-1); (M-H)-	132.0423	2.07		743
GLUTATHIONE (CAS# 27025-41-8); (M-H)-	612.1524	1.379		124886
GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O]	90.031	1.641		79014
GLYCERATE (CAS# 473-81-4); (M-H)-	106.0262	0.712		439194
GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)-	172.0138	0.905		2526
GLYCINE (CAS# 56-40-6); (M-H)-	75.0324	0.647		750
GLYCOCHOLATE (CAS# 475-31-0); (M-H)-	465.3096	18.929		10140
GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M-H)-	433.3182	21.642		115245
GUANINE (CAS# 73-40-5); (M-H)-	151.0502	0.713		764
GUANOSINE (CAS# 118-00-3); (M+CL)-	283.0896	1.824		6802
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)-	363.0586	0.98		6804
HEPTADECANOATE (CAS# 506-12-7); (M-H)-	270.2561	23.037		10465
HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)-	396.3973	25.721		10469
HEXANOATE (CAS# 142-62-1); (M-H)-	116.0837	5.739		8892
HIPPURATE (CAS# 495-69-2); (M-H)-	179.0582	4.839		464
HOMOVANILLATE (CAS# 306-08-1); (2M-H)-	182.0563	5.742		1738
HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)-	392.2955	22.914		5283820
HYPOXANTHINE (CAS# 68-94-0); (M-H)-	136.0374	1.24		790
IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M-H)-	236.1046	13.085		10444113
INDOLE-3-ACETATE (CAS# 87-51-4); (M-H)-	175.0625	8.454		802
INDOLE-3-PYRUVIC ACID (CAS# 392-12-1); (M-H)-	203.0585	10.624		803
INOSINE (CAS# 58-63-9); (M+CL)-	268.0833	1.684		6021
INOSINE (CAS# 58-63-9); (M-H)-	268.0812	1.847		6021
INOSINE 5'-DIPHOSPHATE (CAS# 86-04-4); (M-H)-	428.0165	0.857		6831
INOSINE 5'-PHOSPHATE (CAS# 131-99-7); (M-H)-	348.0442	0.996		8582
ISOCITRATE (CAS# 320-77-4); (M-H)-	192.027	0.971		5318532
ISOLEUCINE (CAS# 73-32-5); (M-H)-	131.0937	1.616		6306
ITACONATE (CAS# 97-65-4); (M-H)-	130.0272	1.689		811
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)-	210.1253	13.215		5281166
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)-	210.126	13.216		5281166
KYNURENINE (CAS# 343-65-7); (M-H)-	208.0828	2.103		161166
L-ARGININE (CAS# 74-79-3); (M-H)-	174.1111	0.642		6322
L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O]	196.0566	0.735		152304
L-GULONATE (CAS# 6322-07-2); (M-H)-	196.0568	0.704		152304
L-HISTIDINE (CAS# 71-00-1); (M-H)-	155.0696	0.647		6274
L-HISTIDINOL (CAS# 4836-52-6); (M-H)-	141.089	0.712		165271
L-RHAMNOSE (CAS# 10030-85-0); (M-H)-	164.067	0.928		25310
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)-	206.0853	3.661		16217285
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)-	138.0448	5.4		227
LACTOSE (CAS# 63-42-3); (M+CL)-	342.1139	0.742		440995
LACTOSE (CAS# 63-42-3); (M-H)-	342.1159	0.645		440995
LAURIC ACID (CAS# 143-07-7); (M-H)-	200.1776	21.799		3893
LEUCINE (CAS# 328-39-2); (M-H)-	131.0936	1.619		6106
LEUKOTRIENE B4 (CAS# 71160-24-2); (M-H)-	336.2302	20.922		5280492
LIGNOCERIC ACID (CAS# 557-59-5); (M-H)-	368.366	24.8		11197
LINOLEATE (CAS# 60-33-3); (M-H)-	280.2407	22.755		5280450
LITHOCHOLIC ACID (CAS# 434-13-9); (M+HCOO)-	376.2961	22.36		9903
LYSINE (CAS# 56-87-1); (M-H)-	146.1052	0.59		5962
LYSOPHOSPHATIDIC ACID (CAS# 0); (M-H)-	436.2624	25.201		3988
MALATE (CAS# 97-67-6); (M-H)+[-H2O]	134.0214	0.726		222656
MALATE (CAS# 97-67-6); (M-H)-	134.0206	0.76		222656
MALEIC ACID (CAS# 110-16-7); (M-H)-	116.0117	1.089		444266
MALTOSE (CAS# 69-79-4); (M+CL)-	342.1139	0.742		439186
MANDELIC ACID (CAS# 611-71-2); (M-H)-	152.0465	5.921		11914
MELIBIOSE (CAS# 585-99-9); (M+CL)-	342.1139	0.736		440658
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)-	194.0779	0.921		94214
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)-	194.0775	0.936		94214
METHYLMALONATE (CAS# 516-05-2); (M-H)-	118.0269	1.341		487
MEVALONIC ACID (CAS# 674-26-0); (M-H)-	148.0726	1.611		439230
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)-	146.0583	3.591		73917
MYRISTIC ACID (CAS# 544-63-8); (M-H)-	228.2089	22.491		11005
MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)-	226.1932	22.125		5281119
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)-	221.088	0.702		446101
N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)-	221.088	0.702		53477792
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)-	246.1006	8.011		439917
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)-	191.0614	4.096		448580
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)-	147.0526	0.712		65249
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)-	131.0578	1.522		88064
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)-	175.0469	1.004		65065
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)-	173.105	7.221		75619
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)-	207.088	7.772		74839
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)-	221.088	0.702		35717
N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)-	117.0425	0.942		1097
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)-	309.1053	0.841		439197
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)-	147.0521	0.712		4376
N-OLEOYLGLYCINE (CAS# 2601-90-3); (2M-H)-	339.2745	22.304		6436908
NERVONIC ACID (CAS# 506-37-6); (M-H)-	366.3507	24.202		5281120
NICOTINATE (CAS# 59-67-6); (M-H)-	123.0317	0.949		938
NONANOATE (CAS# 112-05-0); (M-H)-	158.1305	18.43		8158
NORLEUCINE (CAS# 327-57-1); (M-H)-	131.0936	1.619		21236
OLEIC ACID (CAS# 112-80-1); (M-H)-	282.2566	22.955		445639
OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M-H)-	216.1722	17.089		79034
OMEPRAZOLE SULFONE (CAS# 88546-55-8); (M-H)-	361.1107	12.368		145900
OPHTHALMIC ACID (CAS# 495-27-2); (M-H)-	289.1257	1.244		7018721
OROTATE (CAS# 65-86-1); (M-H)-	156.0157	0.859		967
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)-	612.1524	1.379		65359
PALATINOSE (CAS# 343336-76-5); (M+CL)-	342.1139	0.742		439559
PALMITATE (CAS# 57-10-3); (M-H)-	256.2406	22.885		985
PALMITOLEIC ACID (CAS# 373-49-9); (M-H)-	254.2253	22.609		445638
PANTOTHENATE (CAS# 79-83-4); (M+CL)-	219.1109	3.291		6613
PANTOTHENATE (CAS# 79-83-4); (M-H)-	219.1108	3.293		6613
PENTANOATE (CAS# 109-52-4); (M+HCOO)-	102.0673	2.191		7991
PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)-	136.0523	3.841		999
PHENYL ACETATE (CAS# 122-79-2); (M-H)-	136.0525	3.889		999
PHENYLALANINE (CAS# 63-91-2); (M-H)-	165.0789	2.543		6140
PHENYLPYRUVATE (CAS# 156-06-9); (M-H)-	164.0482	5.337		997
PHYTANATE (CAS# 14721-66-5); (M-H)-	312.3018	23.293		10380830
PICOLINIC ACID (CAS# 98-98-6); (M-H)-	123.0316	0.968		1018
PINITOL (CAS# 10284-63-6); (M+CL)-	194.0779	0.921		164619
PROPENOATE (CAS# 79-10-7); (M-H)-	72.0216	1.043		6581
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+CL)-	352.2237	16.593		5280360
PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)-	352.2224	17.023		5280360
PTERIN (CAS# 2236-60-4); (M-H)-	163.051	1.74		73000
PURINE (CAS# 120-73-0); (M-H)-	120.0424	1.51		1044
PYRUVATE (CAS# 127-17-3); (M-H)-	88.016	0.701		1060
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+HCOO)-	302.2469	22.165		79050
RAFFINOSE (CAS# 512-69-6); (M+CL)-	504.1659	0.707		439242
RETINOATE (CAS# 302-79-4); (M-H)-	300.2115	22.312		444795
RIBOSE (CAS# 50-69-1); (M+CL)-	150.0525	0.716		5779
RIBOSE 5-PHOSPHATE (CAS# 4300-28-1); (M-H)-	230.0201	1.073		439167
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)-	384.1181	1.555		439155
SALICYLATE (CAS# 69-72-7); (M-H)-	138.0318	8.272		338
SALICYLURIC ACID (CAS# 487-54-7); (M-H)-	195.0535	6.267		10253
SEBACIC ACID (CAS# 111-20-6); (M-H)-	202.1207	12.851		5192
SERINE (CAS# 56-45-1); (M-H)-	105.0427	0.647		617
SHIKIMATE (CAS# 138-59-0); (M-H)-	174.0529	0.835		8742
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+CL)-	257.1012	0.671		439285
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+HCOO)-	257.1029	0.833		439285
STACHYOSE (CAS# 54261-98-2); (M+CL)-	666.2202	0.71		439531
STEARATE (CAS# 57-11-4); (M-H)-	284.2721	23.218		5281
SUBERIC ACID (CAS# 505-48-6); (M-H)-	174.0892	8.309		10457
SUCCINATE (CAS# 110-15-6); (M-H)-	118.0269	1.334		1110
SUCROSE (CAS# 57-50-1); (M+CL)-	342.1139	0.733		5988
TAURINE (CAS# 107-35-7); (M-H)-	125.0147	0.651		1123
THEOPHYLLINE (CAS# 58-55-9); (M-H)-	180.0647	4.426		2153
THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O]	119.0572	0.712		6288
THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-	370.2352	16.556		5283137
THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O]	370.2329	17.023		5283137
THYMIDINE (CAS# 50-89-5); (M+CL)-	242.0901	2.708		5789
THYMIDINE (CAS# 50-89-5); (M+HCOO)-	242.0901	2.748		5789
THYMIDINE (CAS# 50-89-5); (M-H)-	242.0902	2.78		5789
THYROXINE (CAS# 51-48-9); (M-H)-	776.6859	16.28		5819
TRANS-ACONITATE (CAS# 4023-65-8); (M-H)-	174.0164	1.065		444212
TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)-	282.2566	22.955		5281127
TRIACONTANOIC ACID (CAS# 506-50-3); (M-H)-	452.4592	28.843		10471
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-	176.032	1.278		14925
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O]	176.0307	1.252		14925
TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)-	354.35	24.438		17085
TRIDECANOIC ACID (CAS# 638-53-9); (M-H)-	214.1928	22.197		12530
TRYPTOPHAN (CAS# 73-22-3); (2M-H)-	204.0885	3.661		6305
TRYPTOPHAN (CAS# 73-22-3); (M-H)-	204.0892	3.662		6305
TYROSINE (CAS# 60-18-4); (M-H)-	181.0733	1.365		6057
UDP-GLUCOSE (CAS# 133-89-1); (M-H)-	566.0518	0.967		53477679
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)-	607.0803	0.919		23724461
URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M-H)-	156.0166	0.863		6971263
URATE (CAS# 69-93-2); (M-H)-	168.0279	1.047		1175
URIDINE (CAS# 58-96-8); (M+CL)-	244.0698	1.37		6029
URIDINE (CAS# 58-96-8); (M+HCOO)-	244.0704	1.376		6029
URIDINE (CAS# 58-96-8); (M-H)-	244.0697	1.373		6029
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)-	324.0342	0.887		6030
URSODIOL (CAS# 128-13-2); (M+HCOO)-	392.2932	21.63		31401
URSODIOL (CAS# 128-13-2); (M-H)-	392.2934	21.748		31401
VALINE (CAS# 72-18-4); (M-H)-	117.0782	0.968		6287
XANTHINE (CAS# 69-89-6); (M-H)-	152.0336	1.315		1188
XANTHOSINE (CAS# 146-80-5); (M-H)-	284.0783	2.319		64959
XYLOSE (CAS# 58-86-6); (M+HCOO)-	150.0515	0.789		135191
ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)-	219.1124	3.945		449093
ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)-	219.1125	3.944		449093
METABOLITES_END
#END