#METABOLOMICS WORKBENCH araskind_20170619_111852 DATATRACK_ID:995 STUDY_ID:ST000698 ANALYSIS_ID:AN001083 PROJECT_ID:PR000495
VERSION             	1
CREATED_ON             	July 1, 2017, 4:46 pm
#PROJECT
PR:PROJECT_TITLE                 	Analysis of Sirt5 knockdown (KD) melanoma
PR:PROJECT_TYPE                  	MS analysis
PR:PROJECT_SUMMARY               	Sirt5 nontageted metabolites analysis
PR:INSTITUTE                     	University of Michigan
PR:DEPARTMENT                    	UMich Pathology
PR:LABORATORY                    	Lombard Lab
PR:LAST_NAME                     	Beecher
PR:FIRST_NAME                    	Chris
PR:ADDRESS                       	University Michigan, 2900 Huron Parkway, Ann Arbor, MI 48105
PR:EMAIL                         	chrisbee@med.umich.edu
PR:PHONE                         	734-232-0815
#STUDY
ST:STUDY_TITLE                   	Metabolomics analysis of Sirt5 knockdown (KD) melanoma
ST:STUDY_TYPE                    	MS analysis
ST:STUDY_SUMMARY                 	Determine what kind of metabolites changing with Sirt5 KD. Con stands for the
ST:STUDY_SUMMARY                 	different condition of media
ST:INSTITUTE                     	University of Michigan
ST:DEPARTMENT                    	Biomedical Research Core Facilities
ST:LABORATORY                    	Metabolomics core
ST:LAST_NAME                     	Kachman
ST:FIRST_NAME                    	Maureen
ST:ADDRESS                       	6300 Brehm Tower, 1000 Wall Street, Ann Arbor, MI 48105-5714
ST:EMAIL                         	mkachman@med.umich.edu
ST:PHONE                         	(734) 232-8175
ST:NUM_GROUPS                    	3
ST:TOTAL_SUBJECTS                	7
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	SU0012208	S00018244	Condition:yes | KD#1:no | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012208	S00018245	Condition:yes | KD#1:no | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012208	S00018246	Condition:yes | KD#1:no | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012208	S00018247	Condition:yes | KD#1:no | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012208	S00018248	Condition:yes | KD#1:no | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012209	S00018249	Condition:no | KD#1:yes | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012209	S00018250	Condition:no | KD#1:yes | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012209	S00018251	Condition:no | KD#1:yes | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012209	S00018252	Condition:no | KD#1:yes | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012209	S00018253	Condition:no | KD#1:yes | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012210	S00018254	Condition:no | KD#1:no | KD#2:yes	
SUBJECT_SAMPLE_FACTORS           	SU0012210	S00018255	Condition:no | KD#1:no | KD#2:yes	
SUBJECT_SAMPLE_FACTORS           	SU0012210	S00018256	Condition:no | KD#1:no | KD#2:yes	
SUBJECT_SAMPLE_FACTORS           	SU0012210	S00018257	Condition:no | KD#1:no | KD#2:yes	
SUBJECT_SAMPLE_FACTORS           	SU0012210	S00018258	Condition:no | KD#1:no | KD#2:yes	
SUBJECT_SAMPLE_FACTORS           	SU0012211	S00018259	Condition:yes | KD#1:no | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012211	S00018260	Condition:yes | KD#1:no | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012211	S00018261	Condition:yes | KD#1:no | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012211	S00018262	Condition:yes | KD#1:no | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012211	S00018263	Condition:yes | KD#1:no | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012212	S00018264	Condition:no | KD#1:yes | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012212	S00018265	Condition:no | KD#1:yes | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012212	S00018266	Condition:no | KD#1:yes | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012212	S00018267	Condition:no | KD#1:yes | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012212	S00018268	Condition:no | KD#1:yes | KD#2:no	
SUBJECT_SAMPLE_FACTORS           	SU0012213	S00018269	Condition:no | KD#1:no | KD#2:yes	
SUBJECT_SAMPLE_FACTORS           	SU0012213	S00018270	Condition:no | KD#1:no | KD#2:yes	
SUBJECT_SAMPLE_FACTORS           	SU0012213	S00018271	Condition:no | KD#1:no | KD#2:yes	
SUBJECT_SAMPLE_FACTORS           	SU0012213	S00018272	Condition:no | KD#1:no | KD#2:yes	
SUBJECT_SAMPLE_FACTORS           	SU0012213	S00018273	Condition:no | KD#1:no | KD#2:yes	
SUBJECT_SAMPLE_FACTORS           	SU9999996	S00020150	Condition:Pooled melanoma | KD#1:Pooled melanoma | KD#2:Pooled melanoma	
#COLLECTION
CO:COLLECTION_SUMMARY            	-
#TREATMENT
TR:TREATMENT_SUMMARY             	-
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	-
SP:SAMPLEPREP_PROTOCOL_FILENAME  	A003 - Untargeted Metabolomics.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Agilent
CH:COLUMN_NAME                   	Waters Acquity HSS T3 (50 x 2.1mm, 1.8um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:ANALYSIS_PROTOCOL_FILE        	A003 - Untargeted Metabolomics.pdf
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Agilent 6530 QTOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	peak area normalized
MS_METABOLITE_DATA_START
Samples	S00018244	S00018245	S00018246	S00018247	S00018248	S00018249	S00018250	S00018251	S00018252	S00018253	S00018254	S00018255	S00018256	S00018257	S00018258	S00018259	S00018260	S00018261	S00018262	S00018263	S00018264	S00018265	S00018266	S00018267	S00018268	S00018269	S00018270	S00018271	S00018272	S00018273
Factors	Condition:yes | KD#1:no | KD#2:no	Condition:yes | KD#1:no | KD#2:no	Condition:yes | KD#1:no | KD#2:no	Condition:yes | KD#1:no | KD#2:no	Condition:yes | KD#1:no | KD#2:no	Condition:no | KD#1:yes | KD#2:no	Condition:no | KD#1:yes | KD#2:no	Condition:no | KD#1:yes | KD#2:no	Condition:no | KD#1:yes | KD#2:no	Condition:no | KD#1:yes | KD#2:no	Condition:no | KD#1:no | KD#2:yes	Condition:no | KD#1:no | KD#2:yes	Condition:no | KD#1:no | KD#2:yes	Condition:no | KD#1:no | KD#2:yes	Condition:no | KD#1:no | KD#2:yes	Condition:yes | KD#1:no | KD#2:no	Condition:yes | KD#1:no | KD#2:no	Condition:yes | KD#1:no | KD#2:no	Condition:yes | KD#1:no | KD#2:no	Condition:yes | KD#1:no | KD#2:no	Condition:no | KD#1:yes | KD#2:no	Condition:no | KD#1:yes | KD#2:no	Condition:no | KD#1:yes | KD#2:no	Condition:no | KD#1:yes | KD#2:no	Condition:no | KD#1:yes | KD#2:no	Condition:no | KD#1:no | KD#2:yes	Condition:no | KD#1:no | KD#2:yes	Condition:no | KD#1:no | KD#2:yes	Condition:no | KD#1:no | KD#2:yes	Condition:no | KD#1:no | KD#2:yes
(S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M-H)-			43069	3006	4252	5382	4433				6770		3470	3213			20743		27875		32095		25069			9012	18089			14394
(S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)-	197454	127414	63692	97549	47647	159926	221135	168139	168021		209626	220862	143157	86945	97564	31016	67191	44881	53369	82954	67597		66073	89678	123388	187826	73516	125619	143286	122694
16:0 LYSO PC (CAS# 17364-16-8); (M+CL)-	6975	5042	10836	10100	6506	7689	9727	10210	9052	7233	6497	8268	7032	9431	8035	8157	12766	7308	11785	7426	9200	7376	9353	14184	10928	7874	6149	4362	7591	17651
16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)-	124125	86053	190120	160705	107051	163313	180684	196873	141228	135356	118487	154515	135683	183862	132364	183085	281990	151767	212366	175876	153091	150495	162332	254283	190050	147063	125229	82368	128228	245975
16:0-18:0 PC (CAS# 59403-51-9); (M+HCOO)-	35348	30893	80619	52599	40575	40838	64792	72986	19180	31872	36707	37663	45471	46665	51901	62555		83832		62748	35851	70771		42404	66622	53734				36963
18:0 LYSO-PE (CAS# 69747-55-3); (M-H)-	7476	3257	4761	5557	3279	5811	7462	5436	4649	3463	5931	5775	5970	7397	5241	12181	6338	3621	4967	3019	3791	3152	3713	20744	7954	8794	5349	2823	4004	20793
2-AMINOETHYL DIHYDROGEN PHOSPHATE (CAS# 1071-23-4 ); (M-H)-		3816	18851	5173	15838	9013	4541	4522			2383	3216	3580	3941	8058	17375	15771	21057	23089	11538	14227	10845	12284	13635	5790		2309			
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)-	6478			11569		9226	13812			11009		12887		10636	3853		9672	5554		3638		5695	5902	5472						
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)-	11917	15697	34622	29652	22005	18894		8075	12525	10451	11176	8577	7532		7354		19533			7118	12543							3784		
2-OXOADIPATE (CAS# 3184-35-8); (M-H)-	37156	32231		44664	28575	40934	69166	62263	157204	88191	59051	85547	59567	75115																
20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)-						4105	5023					5048		3541	3516	4718	5249		2830	2744		2547	2657	3611	3800		2694			2863
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)-	5320		11524			4637	6989	3656	11449	7866	10782	13301	9848	14806	9843		15319	6825	9469	9796	10191	9632	11000	10408	13473	27963	23414	18437	23926	26334
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)-	30593	21555	28831	30445	15125	30763	54677	48883	82595	45169	41149	58549	34588	52785	48099	15951	25150	14706	16154	25750	18889	34648	21499	17844	32983	45741	29701	21935	37737	33864
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M-H)-	43550	31475	18192	30671	30990	45075	54171	62008	42618	33533	33953	39163	35457	32433	32242	31423	42969	25587	22559	30398	30235	25170	25832	25854	26683	24328	20807	21210	18991	22785
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)-	12488	15697	34622	29652	20254	18894		8075	12525	10451	11176	8577	6475		5842		17043			7118	11242		6126					3784		
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)-	10153	9280	11713	40277	17811	8899		5586			7569	3528			2572			3756			6055		2852	3196	5286			2128		3389
3-PHOSPHOGLYCERATE (CAS# ); (M-H)-	261451	129851	214365	115514	71085	30696		2108	67053	73953	197307		50101	151083	164425	112612		97330	76438	1127	26158	4538	256920	210075	5849	12734	375274	7479	292745	43332
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)-	12853			9598		8132		8952		10772	9976					5607				5504	3717									
4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M-H)-						14133					24433	18672						30990	27361	18512	33363	29930	34898		29892	43067	50345		47612	
4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M-H)-	38606	31446	18139	30671	30990	45100	54465	64081	37589	27987	33818	39137	35348	32433	27888	31009	47169	29842	25013	30398	30235	25170	25832	25848	26683	24328	20807	21210	19415	22785
4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)-	191875	117734	64140	86142	44849	137746	188042	168139	308237	221071	196818	208021	132371	78010	157962	66964	145114	62316	62210	101616	78889	152008	87387	138626	192698	298586	75010	161396	165785	187677
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)-	191875	117734	64140	86142	44849	137746	188042	168139	307884	221071	196818	208021	143157	79560	157543	23296	144872	62316	61968	101616	78216	152008	87387	138626	192698	298586	74864	161396	165785	187677
4-NITROBENZOIC ACID (CAS# 62-23-7); (M-H)-	16777	12478		11442	5304	13684	16998	10869	14903	10258	14659	13089	6322			11860	12516				11148						2914			
4-NITROCATECHOL (CAS# 3316-09-4); (M-H)-	64541	47912	25695	47011	24177	42814	63242	37395	50668	37746	60901	46216	26837	22871	14094	39108	52910	6817	7203	6608	38280	10638	13563	17709	9462	9687	10111	10007	10491	8531
4-NITROPHENOL (CAS# 100-02-7); (M-H)-	308337	202847	95236	198668	69591	141272	249211	126135	185459	110862	278034	169771	78013	26803	83402	116910	220671	41857	31374	31115	213555	39197	62592	71730	33896	46595	50649	43636	38354	41992
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)-	8791	8060	12437	9695	6867	9715	15350	17163	8963	9985	14404	13411	12818	13539	15297	8761	8042	5959	9739	10824	9366	10625	11358	9461	12209	15413	13922	8644	14375	14384
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)-	4994	4324	5801	4961	4021	4311	6977	7300	4500	4188	7906	5729	6264	7020	8929	3823	4393	4041	6007	5722	5189	6032	6377	5205	6287	9739	9527	6278	11489	9632
5-AMINOLEVULINATE (CAS# 106-60-5); (M-H)-												18672						30990		18512		29930	34898		29892	43067	50345	37021	47612	
5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)-			2248	1437			4311		7864		2933	7340			5923	6845	6633	4935		4134		4133		3354	3956	4248	3219			7508
5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M-H)-						4325			1339				7409											7071	8907			15889	20149	
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)-			4824						1164														1432				3715	2467		
5-OXOPROLINE (CAS# 4042-36-8); (M-H)-	939209	685597	577883	713232	517120				2352339	1454375								381896		1024332										
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)-	10153	9280	11713	40277	17811	8899		5586			7569	3528			2572			3756			6055		2852	3196	5286			2128		3389
ADENINE (CAS# 73-24-5); (M-H)-			8366	7132	6501	8844	6876	5918	2783	4393	10480	4647	6892	8585	6264		6338	5575			11840	6605	5569	5323	4114		8019	5520		
ADENOSINE (CAS# 58-61-7); (M+HCOO)-	16522		10697	16982		33486	58262	18341	45159	21183	85960	128584	48168	60355		69266	155270	56086	33408	37239	45834	67123	20359	93586	329079	473796	28800	174247	47593	189311
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)-	67216	19103	20928	10742	15648		23045		18686		51347	25252	26497	21353	23233	101305	73611	33161	33354	16818	24259	17411	60821	143017	32724	49853	17307	23724	25080	296223
ADIPIC ACID (CAS# 124-04-9 ); (M-H)-	12488	15697	34622	29652	20254	18894		8075	12525	10451	11176	8577	6475		5842		17043			7118	11242		6126					3784		
ADP-RIBOSE (CAS# ); (M-H)-	18720	10181	11859	10187				9304	10288	5059	8167	1907		4342	19097	3594	6900	3549			5478		14022	16149	11033	4125	9325		2772	15417
ADPGLUCOSE (CAS# ); (M-H)-	9612	14847	53891	15873	13611	18043	39017	45063	9210	8777	26957	13622			42705	18069	43094	18363	24930	34491	28721	15390	31813	21864	40265	37875	35569	34814	60064	69944
ALLANTOIN (CAS# 97-59-6); (M-H)-	12991	10331		10608	8799	10331	15058	14540	23712	18551	8828	14877	10794	14144	5968	8018	12732	9145	11348	15713	10037	15718	12054		19713	17839	6696	15172	11235	7031
ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O]	30216	20697	25062	30445	16603	30763	48074	49440	73620	45169	41149	59874	36321	52785	46955	15783	25120	14853	15947	25750	21954	33371	21514	17896	33586	46558	29701	33495	37737	33864
ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M-H)-	264267	161900	346334	178827	222378	299810	198044	213379	82649	149610	393744	188742	267281	236455	334865	553718	555011	379745	347870	212307	408040	235595	396536	622279	489197	398796	334986	306553	308958	943997
ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M-H)-	3011643	2267944		2904572	2185095	3079293	3326425	3480708	2626132	2610904	3641608	3356666	3374784	3177552	1655446															
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)-																													153066	
ARABITOL (CAS# 7643-75-6); (M+CL)-			1341													2468														3763
ARACHIDIC ACID (CAS# 506-30-9); (M-H)-	5128	4585	6253	8912	4213	16442	14323	10260	3574	5931	15103	15655	6605	7213	8187	17120	11549	6989	7277	4699	11927	5463	7556	10155	13622	7171	9483	4499	6717	13007
ARACHIDONATE (CAS# 506-32-1); (M-H)-	169779	43660	45588	49189	31703	44660	66051	61364	62309	47193	94330	56467	45863	22216	37534	293781	133783	31164	28959	49471	36579	54607	50222	444816	179982	131217	75286	58235	38954	594903
ASPARTATE (CAS# 56-84-8); (M-H)-	78275		278773	169778	9490	207144		177613			9851	156239	255330	205773		436118	9143	379587		257562	394544	250444	5754	5978	232476	8463		332023	299704	329361
AZELAIC ACID (CAS# 123-99-9); (M-H)-	61240	59529	77631	238249	108952	67577	33449	36252	53980	37844	37316	36714	36995	36374	43165	36335	48313	38444	32999	35559	36426	32356	32798	33247	33454	24918	30770	25724	28960	30945
BENZOATE (CAS# 65-85-0); (M-H)-	38606	31446	18139	30671	30990	45100	54465	63696	37589	27987	33818	39137	35348	32433	27888	31078	47169	29842	25013	30398	30235	25170	25832	25848	26683	24328	20807	21210	19415	22785
BETA-MALTOSE (CAS# 69-79-4); (2M+CL)-[-H2O]									1143			22303		25243														13623		
BETA-MALTOSE (CAS# 69-79-4); (M+CL)-		52982	55529	62820	52400	75034	76913	70826	75885	73298	57039	82379	54643	74542	40982									35537	52232			42847		
BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)-			4679	1156		2229					1631			1624		3179		1417			3433	1145	1481		1290			1108		
CELLOBIOSE (CAS# 528-50-7); (M+CL)-		52982	55529	62820	53017	75034	76913	75913	75885	73298	57039	82379	54643	74542	40982									35537	52232			42847		
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+HCOO)-			15567		19834	19192			1801	11788						38325		54408	54813	11284		31981					117101	16383		
CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)-	5040	1738	3105	5479		4369	6632	4958	4479	2521	5031	6582	4608	4663	5001	12411	6795	4009	3550	4797	3020	5376	3846	14688	8452	8438	3903	3371	3569	17097
CIS-ACONITATE (CAS# 585-84-2); (M-H)-	92438	41268	86794	80445		133442	239710	249763	189162	123120	147316	220603	202011	236538		130197	122669	38554			69807			138306						956970
CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)-	130563	65546	98642	102698	83783	112007	128852	142060	92271	79676	124847	134460	102943	110804	122596	280750	192865	145174	111679	112642	98420	119608	129813	435289	293384	190838	123875	96961	119537	567458
CIS-ZEATIN (CAS# 1637-39-4); (M+CL)-	148627	158050	147138	147880	166706	211975	241483	223992	204406	172114	153009	163600	178027	159372	169476	135709	121555	94762	111329	116692	106557	110889	108479	108807	101538	98467	79573	57221	80000	81911
CIS-ZEATIN (CAS# 1637-39-4); (M-H)-	172348	187595	167533	170596	183094	231663	256428	241255	212748	179336	169041	173880	185842	171853	178094	153136	144615	119025	134116	140791	127257	135650	135994	124593	131301	126922	139554	95026	120215	116945
CITRATE (CAS# 77-92-9); (M-H)-	6490623	4019856	6067209	5867316	4905859	7099439	8366034	8764270	5347114	5293028	9377451	9146091	8397917	9443524	11300000	5202345	7547771	5176276	5928338	3688756	7699269	5504278	6817567	7692645	5491594	8050092	12200000	7614136	7469065	10800000
CITRULLINE (CAS# 372-75-8); (M-H)-		5996		5035						5080									3240									6398		
CREATINE (CAS# 57-00-1); (M-H)-			35811																28772		26501	27199	27329				31502			25524
CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)-	61240	59529	77631	238249	106016	67577	33449	36252	53980	37844	37316	36714	36995	36374	43165	36335	48313	38444	32999	35559	36426	32356	32798	33247	33454	24918	30770	25724	28960	30945
CYTIDINE (CAS# 65-46-3); (M-H)-	103451	112812		166024	162401	149899	107074	108963	39212	71656	171182	116476	153962	131801	201255	164796	148236	121740	182386	138558	175103	90894	171611	156653			207892		179803	153343
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+CL)-		4115	4509													3679				5672	4402		3480	3774	3913	3063	5535			
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)-	158370		2727922	234200		406748	351002	406269	160498	264923	343665	293465	270904	257899	362507	1143506	1169979	1175996	1329014	455546	1743703	548423	1405014	1432465	1373941	245738	678979	465427	618710	587612
D-GALACTOSAMINE (CAS# 7535-00-4); (M+CL)-										64917	12854						7905					9349								5801
D-GLUCOSAMINE (CAS# 3416-24-8); (M+CL)-										64917	12854						7905					9349								5801
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)-	266977	163713	347215	179244	222378	299810	198044	213379	82649	150531	393744	188742	267281	236455	334865	554289	555011	379745	347870	212307	408040	235595	399770	622456	489197	399192	334986	306553	308958	944355
D-LYXOSE (CAS# 1114-34-7); (M+CL)-							33016				43659		74193				230353	250825	276699	244712		291495			454830	219705		504898		
D-LYXOSE (CAS# 1114-34-7); (M+HCOO)-	158370		2727922	234200		406748	351002	406269	160498	264923	343665	293465	270904	257899	362507	1143506	1169979	1175996	1329014	696598	1743703	855375	1405014	1432465	1369326	269551	678979	465427	618710	587612
D-LYXOSE (CAS# 1114-34-7); (M-H)-	8892	8182	6072			10351	2614	14951	16870	12983	9336	11392	9492	8972	14599	6213	8203	15327	8793	16447	18081		10886	6003	14445	7840	13768	16958	15733	12021
D-PSICOSE (CAS# 551-68-8); (M+CL)-	8233679	6807383	4473072	6391671	6024634	6541296	9796435	8813380	17300000	13600000	5415395	9933010	6210502	8780797	6772670	4998845	7307091	4915173	5594109	9585825	5056342	10400000	6168947	6326585	10600000	10100000	4973754	8623595	7793164	5848128
D-TAGATOSE (CAS# 87-81-0); (M+CL)-	8233679	7058399	4473056	6391602	6024634	6542160	9794420	8813380	17300000	13600000	5415395	9932858	6210368	8780797	6772670	4998845	7306304	4915173	5594109	9585557	5056342	10400000	6168947	6327136	10600000	10100000	4973754	8623702	7792934	5847971
DECANOATE (CAS# 334-48-5); (M-H)-		2136	3525				4299								1947						1269			3046		1126		1012		
DEHYDROASCORBATE (CAS# 490-83-5); (M+HCOO)-				3417	4038		15158			1118																	19554	8821		15929
DEHYDROASCORBATE (CAS# 490-83-5); (M-H)-		128007	148270	41118	42921	53707	57657	41983			64574	56411			96014	39156	44643		42118			51172		66110			73841	48741	66161	
DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)-	21098	13870	28590	20210	18188	20489	17484	19452		14995	42705	36546	31298	43600	83097	43954	52065	54428	73089	48332	74805	61973	79939	71563	63612	109135	123174	110549	120575	123572
DGMP (CAS# 902-04-5); (M-H)-	17246	18988		10838	10092	16209	13514	14067	17825	14965	20203	25239	26142	21373	21648	19389	10097	29459	20445	14401	16440	8034	7505	30125	7042	29281	17449	23598	25138	
DIACETYL (CAS# 431-03-8); (M+HCOO)-	19512	17647	15055	29635	21152	25964	31656	30132	54121	36847	24708	36435	26593	34823	29589	3689	4725				4716		5665		8684	9415	7680	8056	6343	10004
DIHYDROXYMANDELIC ACID (CAS# 775-01-9); (M-H)-	3958			5320	4258		8788	1822		4115	6505	10634	10045	3742	1614	3611	12974	9259		18935		10158		6099	7720					3073
DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)-	66208	22958	24296	32692	25389	35371	54999	46136	57521	43501	45882	44815	33577			51584	53445							132253	90352	85012			30885	359612
ELAIDIC ACID (CAS# 112-79-8); (M-H)-	130563	65546	98642	102698	83783	112007	128852	142060	92271	79676	124847	134460	102943	110804	122596	280750	192865	145174	111679	112642	98420	119608	129813	435289	293384	190838	123875	96961	119537	567458
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)-	743184	635868	675867	1089480	748823	1187757	1067058	678013	401577	256243	811069	1047762	626754	507123	181040	190184	223294	495000	686876	655154	498562	514420	383666	414167	433496	325166	266122	237164	307712	306649
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)-	4461621	3842101	4143105	6125707	4579280	6364191	5330102	3942869	2271257	1622431	1893846	5500919	3606925	2937823	1341408	1483809	1456917	968657	3786573	3691943	3088296	3019363	2680575	2849863	2730507	2345010	2155319	1573058	2294623	2066088
ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M-H)-		3816	18851	5173	15838	9013	4541	4522			2383	3216	4385	3941	8058	17375	18391	21057	23089	11538	15975	10845	12284	13635	5790		2309			
ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)-							6002		13154	4890												3383							1756	
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M-H)-	7485	5062	44593	14353	9059	17154	21841	1589	11855	11978	19431	24589		24097	29375	19303	22393	30542	31686	26735	36534	38823	41747	27734	35906	43452	57255	34542	50354	45009
FOLIC ACID (CAS# 59-30-3); (M-H)-	41322	25143	49184	27953	20680	31130	59242	49534	116194	64192	21428	61214	32241	42725	32184	32584	64599	28661	32289	62819	35041	68363	44312	53491	87054	77459	24838	54179	53898	42482
FRUCTOSE (CAS# 57-48-7); (M+CL)-	8233679	7058399	4473056	6391602	6024634	6541422	9794420	8813380	17300000	13600000	5415395	9933284	6210368	8780797	6772670	4998845	7306304	4915173	5594109	9585557	5056342	10400000	6168947	6327136	10600000	10100000	4973754	8623702	7792934	5847971
FRUCTOSE (CAS# 57-48-7); (M+HCOO)-	120684		90785		162935	149860	67332	174898	51040	156885	132467	84140		77760	134079	203067	180381	158063	155260	68811	349004	67822	277756	126581		162020	364841	181987	103780	123626
FUMARATE (CAS# 110-17-8); (M-H)-	59413	64152		89758	91829	122800	141445	148612	84269	100324	97267	119254	128869	129699	139332		26473		26378		25482		21049	19250		28672	40750	34790	37467	41570
GALACTURONIC ACID (CAS# 91510-62-2); (M-H)-		5084	8491	5392	6381	9024	6443		2569	5855	10915	5883	6466	6744	6554	10652		9674												
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)-	19512	17647	15473	29635	21152	25964	31656	30132	54121	36847	24708	36435	26593	34823	29589	3689	4725				4716		5665		8684	9415	7680	8056	6343	10004
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)-																													153066	
GDPMANNOSE (CAS# ); (M-H)-	24563	23731	42806	32177	29045	24357	36448	40724	30452	22151	42409	39134	24164	42010	43929	31731	54113	32293	39496	37882	51788	52672	46406	45176	47730	73159	53840	43686	63082	51714
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)-	115634	89498	93387	159878	91200	137004	207786	122866	21254	72028	68300	99400	80621	44475	148250	15260	94917	79918	108841	84611	96620	58071	69185	48798	58663	40189	63715	22839	60495	42736
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)-	243886	200053	286385	289348	248067	245812	297512	327152	102015	197996	213675	196212	216768	146518	95089	140431	219602	280583	253525	230852	226346	224987	223367	236487	218795	213777	227010	140345	209606	186583
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)-	1913528	1755215	1828692	2574768	2033159	2144019	2584863	1729824	866028	713711	788584	1832050	1827930	1268025	1600594	890765	1513202	1343617	1633370	1527547	1557462	1442772	1519616	1549344	1443938	1282609	1465919	936338	1348136	1264259
GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O]	6490623	4019856	154523	48331	4906278	363079	44857	66064	5347114	5293028	424432	9146091	99079	111869	11300000	342609	7547771	5198217	5928338	1388160	7614073	1727066	6817777	7692645	2435908	3362834	12200000	7614136	7469065	10800000
GLUCONIC ACID (CAS# 526-95-4); (M-H)-	158370		2727922	234200		406748	351002	406269	160498	264923	343665	287740	270904	257899	362507	1143506	1169979	1175996	1329014	455546	1743703	548423	1405014	1432465	1373941	245738	678979	465427	618710	587612
GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O]	63206	52982	55529	62820			76913		75885																			42847		
GLUCOSE (CAS# 50-99-7); (M+CL)-	8233679	7058399	4473056	6391602	6024634	6542160	9794420	8813380	17300000	13600000	5415395	9933284	6210368	8780797	6772670	4998845	7306304	4915173	5594109	9585557	5056342	10400000	6168947	6327136	10600000	10100000	4973754	8623702	7792934	5847971
GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)-	265116	161753	346566	179039	222378	299810	198044	213379	82649	149885	393744	188742	267281	236455	334865	553985	555011	379745	347870	212307	408040	235595	398424	622352	489197	398975	334986	306553	308958	944050
GLUCURONIC ACID (CAS# 6556-12-3); (M+CL)-	54106	27093				50879	29686			23237	101821	53214					153228						20176	134081	141606	110109				15344
GLUCURONIC ACID (CAS# 6556-12-3); (M-H)-		5084	8491	5392	4885	9024	6443		1657	5855	10915	6702	6466	4565	6554	10652		9674												
GLUTAMATE (CAS# 56-86-0); (M-H)-	1801442	1850531	2850665	2662035	2408344	2729244	2526782	2488638			3378974	2287871	3074136	2666659	3380395	2855837	2846551	2711351	2543998	1971518	3317623	2105993	2746133	2433641	2215807	3022327	3471845	2541562	2644425	2833898
GLUTAMINE (CAS# 56-85-9); (M-H)-			78886	67707					1114018		111374					126592	58379						30205		27645		129480			
GLUTARATE (CAS# 110-94-1); (M-H)-	19512	17647	15473	29635	21152	25964	31656	30132	54121	36847	24708	36435	26593	34823	29589	3689	4725				4716		5665		8684	9415	7680	8056	6343	10004
GLUTATHIONE (CAS# 27025-41-8); (M-H)-	433868	273075	414819	384383	330584	485546	597621	474610	566717	550382	704407	822499	541112	751956	728810	728386	1508203	857548	983884	979491	1112338	1077587	681572	1067160	1481944	948008	664921	1032369	859022	824407
GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O]	30593	21555		30445	15125		54677	48883	82595	45169	41149	58549	34588	52785	48099	15951		14706		25750	18889	34648	21499	17844		45741	29701	21935	37737	33864
GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)-	32581	30540	108581	26762	28074	29942	25327	18700		11970	56246	40635	46028	30296	34542	72067	129953	101679	56388	42583	62993	43742	120246	79492	153863	99062	75413	52578	69962	93593
GUANOSINE (CAS# 118-00-3); (M+CL)-										2095472							2268489					1159946		1229687				291525		2229740
GUANOSINE (CAS# 118-00-3); (M-H)-	5758			11120		24346	26089	13441	39972	15942	39989	59763	18091	25879		37397	97436	13522	12929	17929	39935	27768		82695	98565	107470	6719	44205	18517	86794
GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M-H)-	9759	15141	53891	15873	13611	18043	39017	18022	9210	20954	27701	13622			42705	18585	43094	19316	25068	34491	42824	15553	32000	21815	40265	38025	36545	35595	60064	69944
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)-	45452		20200	30296	1526	11386										49400	52248				13028			129620						102804
HEPTADECANOATE (CAS# 506-12-7); (M-H)-	29831	28942	39501	44849	35827	43567	47542	55801	40707	44298	51262	42189	46965	53067	58455	73349	68440	55236	56180	47696	52444	51174	54614	67636	73224	56572	60223	40662	53779	76904
HIPPURATE (CAS# 495-69-2); (M-H)-	27534	18248	7948	18295	12780	15706	35703	32250	97441	55169	12359	39047	17976	30012	15471	9606	22811	6172	8977	27748	6034	29388	12518	16901	38541	44866	5935	30265	22217	13866
HOMOCYSTEINE (CAS# 454-29-5); (M-H)-																														1711
HOMOVANILLATE (CAS# 306-08-1); (M-H)-									4725																					
HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)-	635647	343944	466667	658330	640732	853122	670309	907364	297771	643809	389126	648519	832689	921464	841278	914823	833882	840071	656216	567109	883513	749141	832280	951192	951582	466829	489524	741048	345368	1022086
INOSINE (CAS# 58-63-9); (M-H)-	49454	18023	21003	10972		33077	39147	21914	57482	36412	58230	63864	28367	44004	6634	90255	225581	27076	13747	42323	81506	51869	22341	229061	179846	174968	29472	97395	71827	256864
INOSINE 5'-PHOSPHATE (CAS# 131-99-7); (M-H)-				21929	8722	16939	14347	25282	3601	15583				17081	28343															
ISOCITRATE (CAS# 320-77-4); (M-H)-	6490623	4019856	154523	48571	4905859	363079	8366034	66064	1671291	2026518	424432	9146091	99079	111894	11300000	342609	7547771	5153855	5928338	1388405	7645969	1727066	6817567	7692645	2435908	3362834	12200000	7614136	2226683	10800000
ISOLEUCINE (CAS# 73-32-5); (M-H)-	135189	103512	97724	120881	85570	114957	180665	173001	329114	216502	124489	204835	134123	182357		126001	178529	122343	137343	200191	128807		164596	176803	243775	318528	215694		262365	241096
L-ARGININE (CAS# 74-79-3); (M-H)-	9651	7394	9595	8807	8865	10396	11306	10314	38719	27742	7835	13045	9452	9896	9158	9199	9710	8133	8588		8428	11168		10947	11776		8178	10162	11525	8799
L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O]			19702	6479	5735	7665		10398		4464						16713		16750		14356	22828		21696	18065	20702					
L-GULONATE (CAS# 6322-07-2); (M-H)-	155397		2727922	234200		406748	351002	406269	160498	264923	343665	293465	268540	257899	362507	1143506	1169979	1175996	1329014	696598	1743703	855375	1405014	1432465	1373941	269551	678979	465427	618710	587612
L-HISTIDINE (CAS# 71-00-1); (M-H)-	15722	15735	17841	15732	14161	17661	23313	22675	79974		17401	21984	13418	22395	19358	22805	20909	20432	22083	24958	24436	19170	20027	19491	15294	40113	29268	22961	27884	24527
L-METHIONINE SULFOXIMINE (CAS# 15985-39-4); (M-H)-		72982		10433		62277		59241						57510			55143	36457			32501							57357		
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)-	73278	66660	66671	94171	76683	80483	91270	97183	59715	64978	67206	66183	67616	77253	86667	66364	89957	69771	71608	61487	59297	57240	58726	55238	55516	46186	55615	35795	51756	50444
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)-		87353	94441	110367	114246	128634	151070	171920	90708	99549	95889	86828	102844	66008	118689	90311	95967	77450	80616	69178	70287	63425	58778	56741	58456	51320	46198	32571	45787	44104
LACTOSE (CAS# 63-42-3); (M+CL)-		52982	55529	62820	53017	75034	76913	75913	75885	73298	57039	82379	54643	74542	40982									35537	52232			42847		
LAURIC ACID (CAS# 143-07-7); (M-H)-	6929	7356	5113	5992	6093	7738	12785	7580	8605	3368	6724	8248	7705	6856	5957	6503	7038	9358	5498	5033	4917		4867	5142		6101	4352	5304	3323	6317
LEUCINE (CAS# 328-39-2); (M-H)-	135189	103512	97724	120881	85570	114957	180665	173001	329114	216502	124489	204835	134123	182357		126001	178529	122343	137343	200191	128807		164596	176803	243775	318528	215694		262365	241096
LIGNOCERIC ACID (CAS# 557-59-5); (M-H)-	3154	3009	5133	9187	3720	7681	9792	7883		2435	7133	7694	5350	4548	2493	16610	5271	9073	5864	6793	5875	7990	4307	8045	10666	8406	7293	3777	7491	8706
LINOLEATE (CAS# 60-33-3); (M-H)-	19828	8465	17472	11249	10264	11560	16114	16132	15020	11938	14206	13311	9823	14263	16422	55974	30767	13814	6567	15115	6111	14847	17811	85211	41880	32769	13982	11342	13947	121091
LYSINE (CAS# 56-87-1); (M-H)-	6369	5626	6424	5688		5207	7676	6568	9847	7512	4493	6001	4857	6103	5957	4816	5708	5830	4800	7713	4441	8171	5505	5480	9101	8416		7978		6417
MALATE (CAS# 97-67-6); (M-H)+[-H2O]	1542										3438		4812						25535		25482		16250			28672	40240	34790	37326	35462
MALATE (CAS# 97-67-6); (M-H)-	3118950	2490678	937566	3334407	2516562	3235835	3836665	4034609		2766664	3706684	3524459	3786556	3552878	4044459	785521	1188532	362547	883156	713529	964563	808550	974452	991685	1139500	167841	2024445	123530	133606	1745522
MALEIC ACID (CAS# 110-16-7); (M-H)-	59413	64152	115224	408848	91829	122800	141445	148612	84269	100324	97267	119254	128869	129699	139332	106057	26473	97655	26378		23486	114570	21049	19250		217476	40750	34790	37467	41570
MALTOSE (CAS# 69-79-4); (M+CL)-		52982	55529	62820	53017	75034	76913	75913	75885	73298	57039	82379	54643	74542	40982									35537	52232			42847		
MALTOSE (CAS# 69-79-4); (M+HCOO)-			4679	1156		2229					1631			1624		3179		1417			3433	1145	1481		1290			1108		
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)-	264756	161872	346608	179002	222378	299810	198044	213379	82649	149858	393744	188742	267281	236455	334865	553854	555011	379745	347870	212307	408040	235595	397638	622317	489197	398942	334986	306553	308958	944055
MELIBIOSE (CAS# 585-99-9); (M+CL)-		52084	55529	62820	53017	75034	76913	75913	75885	73298	57039	82379	54643	74542	40982									35537	52232			41854		
MELIBIOSE (CAS# 585-99-9); (M+HCOO)-			4679	1156		2229					1631			1624		3179		1417			3433	1145	1481		1290					
METHIONINE (CAS# 63-68-3); (M-H)-			27032		3799	6025								4928	5766	34877	39317	31293	31974	41610	34602	42116	35778	37714	39777	46780	46574	46715	47093	44900
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)-														6140																
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)-			5412		2357			1751	3689	3774		1754			7787					2054		3210	1248	1345	3401	2657		2899	2610	3052
METHYLMALONATE (CAS# 516-05-2); (M-H)-	474016	290534	78719	350972	275385	309795	373735	384313	389735	327135	249319	292660	228219	268105	339521	72270	109346	63051	75963	125000	78897	123824	85076	103271	165242	195627	105993	131744	124777	124899
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)-	12488	15722	34622	29652	20254	18894		8075	12525	10451	11176	8577	6473		5842		16874			7118	11216		6126				2515	3784		
MYRISTIC ACID (CAS# 544-63-8); (M-H)-	66843	63983	66357	81208	73111	80008	89792	84583	48848	68143	76987	74269	75773	57116	26721	87678	93786	71462	81436	76509	81936	71054	77940	79496	95255	80846	87464	68993	73162	104804
MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)-																	1956													
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)-	20362			10878	9414	19416	24405	14266	32696	20722	21826	49327	27582	31069	17925	23282	24065		20627	22009	27231	44165	13499	26023	33696	66097	30638	77780	39758	43666
N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)-	20362			10878	9414	19416	24405	14266	32696	20722	21826	49327	27582	31069	15417	23282	24065		20627	22009	27231	44165	13499	26023	33696	66097	30638	77780	39758	43666
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M-H)-	44385		96229	55486	37495	67037	81463	81692		67538	149386	147506	129924	172646	182592	94763	131554	94084	106236	107630	150904	150364	140112	148098	159998	212165	327688	252735	323630	245184
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)-	2964		5311	4346	2496		5339	6214			9191	7743	7495	8967	8497	4211	10828	9846	6815	6194	10259	8828	9528	8959	8787	22282	19376	16280	20149	22272
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)-	1801442	1850531	2850665	2662035	2164806	2729244	2526782	2488638			3378974	2287871	3074136	2485044	3380395	3151360	3078493	3001206	2816879	2122040	3317623	2107041	2746824	2434372	2216743	3022974	3830436	2542525	2645760	2834073
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)-		1862	16925								17508		16040		20322	11901	18698	10648	18114		21188	12235	17505	15144	15788	33555	43684	23612	38223	31447
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)-	255670	209918	577379	314992	263523	329553	342096	356923		204662		464096	461272	544709	579517	683937	621932	675076	741452	619648	867084	746105	816894	786617	797171	1188160	1356790	951707	1171438	1238530
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)-	20362			10878	9414	19416	24405	14266	32696	20722	21826	49327	27582	31069	15417	23282	24065		20627	22009	27231	44165	13499	26023	33696	62427	30638	77780	39758	43666
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)-	109936	125595	662877	318120		380368	318018	383894	121416	227379				10495	15855		486729		9350					28766	430368		33471	19520	32288	
N-AMIDINO-L-ASPARTATE (CAS# 6133-30-8); (M+CL)-	36569	36142	50951	46951	48292	45846	34720		14603	29771	167709	113097	153873	144318	201948	65015	61104	74236	77580	52485		42567			36141	50085	219056	111381	203268	197803
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)-	1801442	1850531	2850665	2662035	2408344	2729244	2526782	2488638			3062667	2287871	3074136	2666659	3380395	2855866	2846538	2711348	2544025	1971538	3317623	2106026	2746184	2433680	2215825	3022277	3471845	2541536	2644481	2833949
NAD (CAS# 53-84-9); (M-H)-	91797	88832	173234	117297	99298	121755	136444	140204	90999	110850	150285	122274	142026	163323	213499	152503	165912	156629	256677	206958	310170	262762	200477	294044	262373	224604	265585	242068	232608	268063
NERVONIC ACID (CAS# 506-37-6); (M-H)-			3124	4339		1773	6833	6255			5193	4198	4924	11502	7435	8599	3507	8219	9966	3033	2096	6889	3608	5128	10855	5858	8421	1475	6578	7774
NORLEUCINE (CAS# 327-57-1); (M-H)-	135189	103512	97724	120881	85570	114957	180665	173001	329114	216502	124489	204835	132437	182357		126001	178529	122343	137343	200191	128807		164596	176803	243775	318528	215694		262365	241096
OLEIC ACID (CAS# 112-80-1); (M-H)-	130563	65546	98642	102698	83783	112007	128852	142060	92271	79676	124847	134460	102943	114162	122596	280750	192865	145232	110066	112642	98420	119608	129813	435289	293384	190838	123875	96961	119537	567458
OPHTHALMIC ACID (CAS# 495-27-2); (M-H)-		6990		11293	8567	7930	10154	8678		8064	6757		5835	4696	10728					1288										
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)-	433868	273075	414819	384383	330584	485546	597621	474610	566717	550382	704407	822499	541112	751956	728810	728386	1508203	857548	983884	979491	1112338	1077587	681572	1067160	1481944	948008	664921	1032369	859022	824407
PALATINOSE (CAS# 343336-76-5); (M+CL)-		51881	55529	62820	53017	75034	76913	75913	75885	73298	57039	82379	54643	74542	40982									35537	52232			42847		
PALATINOSE (CAS# 343336-76-5); (M+HCOO)-			4679	1156		2229					1631			1624		3179		1417			3433	1145	1481		1290			1108		
PALMITATE (CAS# 57-10-3); (M-H)-	641323	594546	646241	928691	617520	893686	985015	981059	653901	257251	459392	893715	825658	508354	489859	1158464	1176941	849002	743204	686295	881442	698442	381506	1011679	934148	857242	804838	620489	753787	1014292
PALMITOLEIC ACID (CAS# 373-49-9); (M-H)-	12140	12440	36479	15445	13432	9799	19589	14237	10666	11524	16697	21248	16483	12907	14812	29186	31554	17038	20013	14119	17426	18521	26537	36512	48141	25288	13499	8964	9004	64410
PANTOTHENATE (CAS# 79-83-4); (M+CL)-	22286	16430	47752	19977	16943	20944	31177	30266	55729	37937	30144	41486	31147	41212	41008	56428	75309	53459	58829	62260	78089	76037	71148	73549	71508	109473	101696	84849	109925	95888
PANTOTHENATE (CAS# 79-83-4); (M-H)-	267525	204973	598253	252712	186957	258984	411987	389748	628130	414120	375617	504079	375066	505385	462413	694844	990172	662361	754904	786978	931741	942919	887412	915123	948625	1426758	1296414	1022083	1326970	1483222
PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)-			11524			4637	6989	5527	11449	7866	10782	13301	9848	14806	9843		15319	6825	9469	9796	10191	9632	11000	10408	13473	27963	23414	18437	23926	26334
PHENYLACETIC ACID (CAS# 103-82-2); (M+HCOO)-									4725																					
PHENYLALANINE (CAS# 63-91-2); (M-H)-	265131	199541	193884	232691	162242	221920	370856	344806	648947	416428	251861	419116	267620	374113	315149	239875	364007	228804	265808	363276	282134	412593	297014	338515	478983	603651	388769	435070	464953	490090
PHOSPHOCREATINE (CAS# 67-07-2); (M-H)-	34536	34283	42252	44752	45516	43538	35213		13409	26834	160043	108146	148347	141213	184023	55817	53052	67827	68541	45794		33859			34037	42740	125612		49717	104002
PHTHALATE (CAS# 88-99-3); (M-H)-	5612	7000	5761	10211	4819	9051		3952	3007		3959						4166	2418	3076	3363	3335		4540	1814	3127				3143	3563
PHYTANATE (CAS# 14721-66-5); (M-H)-	8170	5585	6743	17552	10153	15358	17576	18558	10752	8645	17071	16269	14109	19602	20925	20690	18100	18200	17124	14266	15080	14118	12934	19475	18329	7171	6864	7870	13070	19194
PINITOL (CAS# 10284-63-6); (M+CL)-														6140																
PURINE (CAS# 120-73-0); (M-H)-	9742	1038	1183	1371			12952	11218	25945	25308		13738	1965	10707							1645	1235	3209		3759	12949				
PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (M-H)-	5408	4400		7567	5833	6472	1025	6620			9149		3856	5031	6295	6732	9342	6749	9299	4302	8191	4498	7600	8086	6264	5806	13615	5230	10146	7785
RAFFINOSE (CAS# 512-69-6); (M+CL)-												58521																		
RAFFINOSE (CAS# 512-69-6); (M+HCOO)-	3334	3549	5521	7049	6351	6119	3172	3047		2380	9163	5582	6167	4280	8225	5904	4457	5324	6540	2582	6397	1703	6631	3902	1073	1918	5307	2837	3448	4513
RIBITOL (CAS# 488-81-3); (M+CL)-			1341													2468														
RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)-	2158								5300	2108					1019	3314	2743			1843		1916		5402	3904	3203			1308	5753
RIBOFLAVIN (CAS# 83-88-5); (M-H)-	1636						2255	2357	6058	1860							2592			1721	1134	1638		5776	3659	2861			2135	5845
RIBOSE (CAS# 50-69-1); (M+CL)-							33016				43659		74193				230353	250825	276699	244712		311968			454830	219705		504898		
RIBOSE 5-PHOSPHATE (CAS# 4300-28-1); (M-H)-	58117	27595		10885	25952	50404	27209		6544	22266	101623	54199	40157				152591				109711		20176	130362	140593	109729		53324		132387
SALICYLATE (CAS# 69-72-7); (M-H)-	20275	16732	16368	38054	12548	13997	25841	13363		7404		15459		3584							12073	4619				5269			1684	4818
SEBACIC ACID (CAS# 111-20-6); (M-H)-	15136	10480	14246	27281	19896	14440	11046	8516	9523	11423	5003	12041	11186	10134	7202	6448	13871	6633	10225	5626	7419	6939	7211	7655	8850	8600	6410	6218	7795	9660
SERINE (CAS# 56-45-1); (M-H)-	1912	7918	14694	8753	9111		12134	6424	11141		12799	16369	5934		7156	12403	6251	10313	10489	16116	16332		5773	5560	3580	8567	14457		3315	7690
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+CL)-	308740	360076	428117	491509	460683	443717	335695	350692	126497	230881	519442	357009	461199	419696	599672	468498	457803	448679	513127	407907	493873	378161	466853	456129	291410	462095	336593	444595	534852	526916
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+HCOO)-	14568	28639	58273	33976	105668	86550	22483	18258	1331	13245	143782	39459	20995	29732	139319	128853	42512	92115	148338	59205	161035		118958	101710	5793	11283	232112	77273	24908	144221
STACHYOSE (CAS# 54261-98-2); (M+CL)-	2092	1661								1801		23463		25243		8937	13463					3074						13623	1015	1932
STEARATE (CAS# 57-11-4); (M-H)-	943615	822961	801115	1354627	302861	1908938	1844719	1451282	473816	875643	976698	1845075	858340	662969	533925	2218230	1691514	997942	325754	758857	1556246	879733	1181844	1325060	517146	981897	404058	825264	279866	468730
SUBERIC ACID (CAS# 505-48-6); (M-H)-	25450	27191	36547	123845	53890	29250	19441	19225	27003	18185	16760	19472	20151	20152	22571	16129	28521	20345	15380	18114	21364	17460	17349	13142	16368	19260	13272	11925	15483	15893
SUCCINATE (CAS# 110-15-6); (M-H)-	474016	290534	78719	350972	275385	309795	373735	384313	389735	327135	249319	292660	228219	268105	339521	72270	113887	65930	75963	125000	78897	123824	85076	103271	165242	195627	105993	131744	124777	124899
SUCROSE (CAS# 57-50-1); (M+CL)-		52982	55529	62820	53017	75034	76913	75913	75885	73298	57039	82379	54643	74542										35537	52232			42847		
SUCROSE (CAS# 57-50-1); (M+HCOO)-			4679	1156		2229					1631			1624		3179		1417			3433	1145	1481		1290			1108		
TAURINE (CAS# 107-35-7); (M-H)-	7203	105356	23202	10518	12743	17846		144442	72940	125951	25913	212130	258494	269976	342611	162388	7602	191874	185482	127499	18653	137600	5674	6868	154225		16131	315474	319630	11992
THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O]	1801442	1850531	2850665	2662035	2164806		2526782	2488638			3378974		3074136	2485044	3380395		3078493	3001206	2816879		3317623		2746824	2434372		3022974	3830436	2542525		2834073
TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M-H)-						14133						18672						30990		18512	33363	29930	34898		29892	43067	50345	37021	47612	
TRANS-ACONITATE (CAS# 4023-65-8); (M-H)-	92438	41268	86794	80445	153440	133442	239710	249763	189162	123120	147316	220603	202011	236538	491065	130197	122669	38554	179933		69807			138306						956970
TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)-	130563	65546	98642	102698	83783	112007	128852	142060	92271	79676	124847	134460	102943	110804	122596	280750	192865	145232	110066	112642	98420	119608	129813	435289	293384	190838	123875	96961	119537	567458
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-				4197					65471															1540	1650					
TYROSINE (CAS# 60-18-4); (M-H)-	233853	189341		210023	171565	215842	304767	297693	477338	351837	224182	337843	223820	290292	263819	247325	345617	245123	267783	352605	284813	371456	293312	323945	409752	503362	369812	439492	440270	410458
UDP-GALACTOSE (CAS# 2956-16-3); (M-H)-	255607			370267		396520				289380	890688		621487		841556	715449					368455						72734			
UDP-GLUCOSE (CAS# 133-89-1); (M-H)-	252710			364744		389939				284246	868973		607915		751900	694412														
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)+[-H2O]					2797	3968												2537				3581					1263		2966	
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)-	1808946	2343205	4393649	3511370	1466121	1887013	2143083	2505581	817333	1656730	4802110	4015133	4351962	6058619	2479148	2892614	3464408	3109819	3362790	2545696	4613661	3042475	4389650	1443938	2399804	2564595	3988905	3790879	4614038	1854103
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M-H)-	835344	710870		1139142	1042977	1294349	1476726	1532620	818962						1708685	2584963		632751				2063234			467011	551217	179383	482848		866152
URIDINE (CAS# 58-96-8); (M+CL)-	5747		6021	11318		27793	37332	15514	65610	22116	22117	70750	18625	35116		30682	77863	25020	18152	35513	33786	71887	12683	54730	176266	230828		157449	45662	76915
URIDINE (CAS# 58-96-8); (M+HCOO)-	1473					5209			9561	7859	8270				3562	15188	32308	9841	5576	8838	18145	20526		20936	48286	61746	7121	52251		32026
URIDINE (CAS# 58-96-8); (M-H)-	7629			8861		27876	35502	18121	47710	25076	31504					23769	69485	19040	23164	23825	48723	52882		39096	115860	160642	55783	136685	35212	72707
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)-	67333	37485	79287	31851	21920	27420	29452	37154	13555	16274	48108	16710	17740	34665	44640	99853	84282		31812	20060	24831	25808	56749	115889	35389	34375	41422		36636	209881
VALINE (CAS# 72-18-4); (M-H)-			2248				4311		7864		2933	7340			5923	6845	6633	2821		1867		4133		3354	3956	4248	3219			7508
XANTHINE (CAS# 69-89-6); (M-H)-	12112	8138				4408	15534	9517	37029	23485		17650	2475				10803			16117		17511		17752	23543	25263		17042		12350
XANTHOSINE (CAS# 146-80-5); (M-H)-			10904				9894	5144	7705		6487	13026	9506		8943	10438	16933	9421	10230	19151	17641	21413	18091	20514	29019	33523	15706	27597	28365	28542
XYLOSE (CAS# 58-86-6); (M+HCOO)-	154160		2727922	229966		406748	351002	406269	160498	264923	343665	293465	267315	257899	362507	1143506	1170164	1176437	1329014	454063	1743703	548423	1391335	1432465	1373941	245766	678979	465427	618710	587648
ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)-	148627	158050	147138	147880	166706	211975	241483	223992	204406	172114	153009	163600	178027	159372	169476	135709	121555	94762	111329	116692	106557	110889	108479	108807	101538	98467	79573	57221	80000	81911
ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)-	172348	187595	167533	170596	183094	231663	256428	241255	212748	179336	169041	173880	185842	171853	178094	153136	144615	119025	134116	140791	127257	135650	135994	124593	131301	126922	139554	95026	120215	116945
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)-	198.0632	0.645		440473
(S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)-	130.063	4.485		47
16:0 LYSO PC (CAS# 17364-16-8); (M+CL)-	495.3319	22.208		460602
16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)-	495.3316	22.207		460602
16:0-18:0 PC (CAS# 59403-51-9); (M+HCOO)-	761.5926	25.197		18631368
18:0 LYSO-PE (CAS# 69747-55-3); (M-H)-	481.3163	22.617		9547068
2-AMINOETHYL DIHYDROGEN PHOSPHATE (CAS# 1071-23-4 ); (M-H)-	141.0184	0.626		1015
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)-	118.0622	3.494		853180
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)-	146.0568	3.572		12046
2-OXOADIPATE (CAS# 3184-35-8); (M-H)-	160.0373	1.387		71
20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)-	551.3965	22.81		24779473
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)-	182.0573	3.767		9378
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)-	162.0524	1.579		1662
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M-H)-	122.0366	4.89		101
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)-	146.0575	3.557		12284
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)-	160.0724	5.687		12292
3-PHOSPHOGLYCERATE (CAS# ); (M-H)-	185.9938	0.773		439183
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)-	145.0726	1.872		18189
4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M-H)-	131.0583	0.948		440015
4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M-H)-	122.0366	4.89		126
4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)-	130.0629	4.871		70
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)-	130.0628	4.857		70
4-NITROBENZOIC ACID (CAS# 62-23-7); (M-H)-	167.0209	8.279		101532566
4-NITROCATECHOL (CAS# 3316-09-4); (M-H)-	155.0213	5.291		3505109
4-NITROPHENOL (CAS# 100-02-7); (M-H)-	139.0267	6.957		980
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)-	297.0885	4.354		439176
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)-	297.0889	4.364		439176
5-AMINOLEVULINATE (CAS# 106-60-5); (M-H)-	131.0582	0.941		137
5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)-	117.079	0.815		138
5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M-H)-	191.06	4.06		1826
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)-	220.083	1.737		439280
5-OXOPROLINE (CAS# 4042-36-8); (M-H)-	129.0424	1.188		7405
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)-	160.0724	5.687		385
ADENINE (CAS# 73-24-5); (M-H)-	135.0537	0.58		190
ADENOSINE (CAS# 58-61-7); (M+HCOO)-	267.0963	1.734		60961
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)-	347.0611	1.057		6083
ADIPIC ACID (CAS# 124-04-9 ); (M-H)-	146.0575	3.557		196
ADP-RIBOSE (CAS# ); (M-H)-	559.0699	0.805		33576
ADPGLUCOSE (CAS# ); (M-H)-	589.0797	1.02		16500
ALLANTOIN (CAS# 97-59-6); (M-H)-	158.0443	0.648		439714
ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O]	180.0641	1.579		439507
ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M-H)-	260.0305	0.695		123912
ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M-H)-	146.0221	0.934		51
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)-	278.222	22.729		5280934
ARABITOL (CAS# 7643-75-6); (M+CL)-	152.0675	0.641		94154
ARACHIDIC ACID (CAS# 506-30-9); (M-H)-	312.3019	23.522		10467
ARACHIDONATE (CAS# 506-32-1); (M-H)-	304.2395	22.674		444899
ASPARTATE (CAS# 56-84-8); (M-H)-	133.0383	0.6		5960
AZELAIC ACID (CAS# 123-99-9); (M-H)-	188.1044	10.711		2266
BENZOATE (CAS# 65-85-0); (M-H)-	122.0366	4.89		243
BETA-MALTOSE (CAS# 69-79-4); (2M+CL)-[-H2O]	342.1142	0.682		439186
BETA-MALTOSE (CAS# 69-79-4); (M+CL)-	342.1133	0.66		439186
BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)-	342.119	0.587		439186
CELLOBIOSE (CAS# 528-50-7); (M+CL)-	342.1131	0.66		294
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+HCOO)-	183.0668	0.637		1014
CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)-	310.2857	23.215		5282768
CIS-ACONITATE (CAS# 585-84-2); (M-H)-	174.0165	1.281		643757
CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)-	282.2553	22.884		5282761
CIS-ZEATIN (CAS# 1637-39-4); (M+CL)-	219.1114	3.749		688597
CIS-ZEATIN (CAS# 1637-39-4); (M-H)-	219.1114	3.749		688597
CITRATE (CAS# 77-92-9); (M-H)-	192.0275	0.993		311
CITRULLINE (CAS# 372-75-8); (M-H)-	175.0951	0.624		9750
CREATINE (CAS# 57-00-1); (M-H)-	131.0699	0.643		586
CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)-	142.099	10.711		15091
CYTIDINE (CAS# 65-46-3); (M-H)-	243.0866	0.619		6175
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+CL)-	488.1071	0.642		13804
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)-	150.0533	0.647		66308
D-GALACTOSAMINE (CAS# 7535-00-4); (M+CL)-	179.0792	0.583		3034366
D-GLUCOSAMINE (CAS# 3416-24-8); (M+CL)-	179.0792	0.583		439213
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)-	260.0307	0.695		5958
D-LYXOSE (CAS# 1114-34-7); (M+CL)-	150.0525	0.69		65550
D-LYXOSE (CAS# 1114-34-7); (M+HCOO)-	150.0534	0.64		65550
D-LYXOSE (CAS# 1114-34-7); (M-H)-	150.0535	0.642		65550
D-PSICOSE (CAS# 551-68-8); (M+CL)-	180.0644	0.632		90008
D-TAGATOSE (CAS# 87-81-0); (M+CL)-	180.0644	0.627		90008
DECANOATE (CAS# 334-48-5); (M-H)-	172.1454	19.792		2969
DEHYDROASCORBATE (CAS# 490-83-5); (M+HCOO)-	174.0152	0.98		210328
DEHYDROASCORBATE (CAS# 490-83-5); (M-H)-	174.017	0.793		210328
DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)-	227.09	0.955		13711
DGMP (CAS# 902-04-5); (M-H)-	347.0611	1.369		6994968
DIACETYL (CAS# 431-03-8); (M+HCOO)-	86.0367	2.036		650
DIHYDROXYMANDELIC ACID (CAS# 775-01-9); (M-H)-	184.0379	0.761		85782
DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)-	328.2407	22.647		445580
ELAIDIC ACID (CAS# 112-79-8); (M-H)-	282.2553	22.884		637517
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)-	480.3446	19.794		115196
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)-	480.3456	19.812		115196
ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M-H)-	141.0184	0.627		1015
ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)-	132.0423	2.584		11756
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M-H)-	785.1568	6.398		643975
FOLIC ACID (CAS# 59-30-3); (M-H)-	441.1389	5.736		6037
FRUCTOSE (CAS# 57-48-7); (M+CL)-	180.0644	0.627		5984
FRUCTOSE (CAS# 57-48-7); (M+HCOO)-	180.0635	0.645		5984
FUMARATE (CAS# 110-17-8); (M-H)-	116.0111	1.213		444972
GALACTURONIC ACID (CAS# 91510-62-2); (M-H)-	194.0411	0.649		84740
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)-	86.0367	2.036		7302
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)-	278.222	22.729		5280933
GDPMANNOSE (CAS# ); (M-H)-	605.0761	0.866		18396
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)-	346.1407	8.459		6466
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)-	346.1408	8.464		6466
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)-	346.1414	8.468		6466
GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O]	210.0391	0.904		33037
GLUCONIC ACID (CAS# 526-95-4); (M-H)-	196.0588	0.647		10690
GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O]	180.0628	0.663		5793
GLUCOSE (CAS# 50-99-7); (M+CL)-	180.0644	0.627		5793
GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)-	260.0307	0.695		65533
GLUCURONIC ACID (CAS# 6556-12-3); (M+CL)-	194.0442	0.676		94715
GLUCURONIC ACID (CAS# 6556-12-3); (M-H)-	194.0411	0.649		94715
GLUTAMATE (CAS# 56-86-0); (M-H)-	147.0543	0.613		33032
GLUTAMINE (CAS# 56-85-9); (M-H)-	146.0679	0.592		5961
GLUTARATE (CAS# 110-94-1); (M-H)-	132.0422	2.036		743
GLUTATHIONE (CAS# 27025-41-8); (M-H)-	612.1517	1.358		124886
GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O]	90.0313	1.581		79014
GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)-	172.0132	0.677		2526
GUANOSINE (CAS# 118-00-3); (M+CL)-	283.0907	1.496		6802
GUANOSINE (CAS# 118-00-3); (M-H)-	283.0906	1.781		6802
GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M-H)-	589.0805	1.02		451
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)-	363.0548	0.926		6804
HEPTADECANOATE (CAS# 506-12-7); (M-H)-	270.2547	22.933		10465
HIPPURATE (CAS# 495-69-2); (M-H)-	179.0573	4.787		464
HOMOCYSTEINE (CAS# 454-29-5); (M-H)-	135.0346	0.607		91552
HOMOVANILLATE (CAS# 306-08-1); (M-H)-	182.0572	5.948		1738
HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)-	392.294	22.832		5283820
INOSINE (CAS# 58-63-9); (M-H)-	268.0802	1.794		6021
INOSINE 5'-PHOSPHATE (CAS# 131-99-7); (M-H)-	348.047	0.997		8582
ISOCITRATE (CAS# 320-77-4); (M-H)-	192.0275	0.871		5318532
ISOLEUCINE (CAS# 73-32-5); (M-H)-	131.094	1.537		6306
L-ARGININE (CAS# 74-79-3); (M-H)-	174.1107	0.58		6322
L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O]	196.0572	0.666		152304
L-GULONATE (CAS# 6322-07-2); (M-H)-	196.0588	0.64		152304
L-HISTIDINE (CAS# 71-00-1); (M-H)-	155.0688	0.592		6274
L-METHIONINE SULFOXIMINE (CAS# 15985-39-4); (M-H)-	180.0586	0.596		89034
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)-	206.0836	3.496		16217285
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)-	138.0443	5.305		227
LACTOSE (CAS# 63-42-3); (M+CL)-	342.1131	0.66		440995
LAURIC ACID (CAS# 143-07-7); (M-H)-	200.177	21.722		3893
LEUCINE (CAS# 328-39-2); (M-H)-	131.094	1.537		6106
LIGNOCERIC ACID (CAS# 557-59-5); (M-H)-	368.3636	24.668		11197
LINOLEATE (CAS# 60-33-3); (M-H)-	280.2391	22.686		5280450
LYSINE (CAS# 56-87-1); (M-H)-	146.1049	0.532		5962
MALATE (CAS# 97-67-6); (M-H)+[-H2O]	134.0228	0.939		222656
MALATE (CAS# 97-67-6); (M-H)-	134.0226	0.719		222656
MALEIC ACID (CAS# 110-16-7); (M-H)-	116.0119	1.111		444266
MALTOSE (CAS# 69-79-4); (M+CL)-	342.1131	0.66		439186
MALTOSE (CAS# 69-79-4); (M+HCOO)-	342.119	0.587		439186
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)-	260.0307	0.695		439198
MELIBIOSE (CAS# 585-99-9); (M+CL)-	342.1131	0.66		440658
MELIBIOSE (CAS# 585-99-9); (M+HCOO)-	342.119	0.595		440658
METHIONINE (CAS# 63-68-3); (M-H)-	149.0506	0.878		6137
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)-	194.0774	0.736		94214
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)-	194.0783	0.689		94214
METHYLMALONATE (CAS# 516-05-2); (M-H)-	118.0268	1.31		487
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)-	146.0575	3.575		73917
MYRISTIC ACID (CAS# 544-63-8); (M-H)-	228.2083	22.416		11005
MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)-	226.1927	22.028		5281119
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)-	221.0895	0.661		446101
N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)-	221.0895	0.661		53477792
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M-H)-	189.0629	1.297		185
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)-	191.0608	4.064		448580
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)-	147.0543	0.613		65249
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)-	131.0576	1.496		88064
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)-	175.048	0.956		65065
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)-	221.0895	0.661		35717
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)-	309.1052	0.574		439197
N-AMIDINO-L-ASPARTATE (CAS# 6133-30-8); (M+CL)-	175.0592	0.663		439918
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)-	147.0543	0.613		4376
NAD (CAS# 53-84-9); (M-H)-	663.1076	1.003		5893
NERVONIC ACID (CAS# 506-37-6); (M-H)-	366.3483	24.089		5281120
NORLEUCINE (CAS# 327-57-1); (M-H)-	131.094	1.537		21236
OLEIC ACID (CAS# 112-80-1); (M-H)-	282.2553	22.884		445639
OPHTHALMIC ACID (CAS# 495-27-2); (M-H)-	289.1249	1.213		7018721
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)-	612.1517	1.358		65359
PALATINOSE (CAS# 343336-76-5); (M+CL)-	342.1131	0.66		439559
PALATINOSE (CAS# 343336-76-5); (M+HCOO)-	342.119	0.587		439559
PALMITATE (CAS# 57-10-3); (M-H)-	256.2399	22.815		985
PALMITOLEIC ACID (CAS# 373-49-9); (M-H)-	254.2238	22.566		445638
PANTOTHENATE (CAS# 79-83-4); (M+CL)-	219.11	3.274		6613
PANTOTHENATE (CAS# 79-83-4); (M-H)-	219.1104	3.276		6613
PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)-	136.0518	3.765		999
PHENYLACETIC ACID (CAS# 103-82-2); (M+HCOO)-	136.0517	5.948		999
PHENYLALANINE (CAS# 63-91-2); (M-H)-	165.0786	2.466		6140
PHOSPHOCREATINE (CAS# 67-07-2); (M-H)-	211.0351	0.664		9548602
PHTHALATE (CAS# 88-99-3); (M-H)-	166.0258	4.827		1017
PHYTANATE (CAS# 14721-66-5); (M-H)-	312.3015	23.22		10380830
PINITOL (CAS# 10284-63-6); (M+CL)-	194.0774	0.736		164619
PURINE (CAS# 120-73-0); (M-H)-	120.0436	1.576		1044
PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (M-H)-	247.025	1.366		1051
RAFFINOSE (CAS# 512-69-6); (M+CL)-	504.1649	0.681		439242
RAFFINOSE (CAS# 512-69-6); (M+HCOO)-	504.1694	0.618		439242
RIBITOL (CAS# 488-81-3); (M+CL)-	152.0676	0.643		94154
RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)-	376.1374	7.518		493570
RIBOFLAVIN (CAS# 83-88-5); (M-H)-	376.1365	7.512		493570
RIBOSE (CAS# 50-69-1); (M+CL)-	150.0525	0.692		5779
RIBOSE 5-PHOSPHATE (CAS# 4300-28-1); (M-H)-	230.021	0.679		439167
SALICYLATE (CAS# 69-72-7); (M-H)-	138.0304	8.219		338
SEBACIC ACID (CAS# 111-20-6); (M-H)-	202.1202	12.924		5192
SERINE (CAS# 56-45-1); (M-H)-	105.0418	0.588		617
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+CL)-	257.1027	0.619		439285
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+HCOO)-	257.1022	0.613		439285
STACHYOSE (CAS# 54261-98-2); (M+CL)-	666.217	0.68		439531
STEARATE (CAS# 57-11-4); (M-H)-	284.271	23.158		5281
SUBERIC ACID (CAS# 505-48-6); (M-H)-	174.0884	8.235		10457
SUCCINATE (CAS# 110-15-6); (M-H)-	118.0268	1.304		1110
SUCROSE (CAS# 57-50-1); (M+CL)-	342.1131	0.661		5988
SUCROSE (CAS# 57-50-1); (M+HCOO)-	342.119	0.587		5988
TAURINE (CAS# 107-35-7); (M-H)-	125.0157	0.598		1123
THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O]	119.0594	0.614		6288
TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M-H)-	131.0583	0.944		5810
TRANS-ACONITATE (CAS# 4023-65-8); (M-H)-	174.0163	1.256		444212
TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)-	282.2553	22.884		5281127
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-	176.0325	1.199		14925
TYROSINE (CAS# 60-18-4); (M-H)-	181.0735	1.283		6057
UDP-GALACTOSE (CAS# 2956-16-3); (M-H)-	566.0547	1.267		44134987
UDP-GLUCOSE (CAS# 133-89-1); (M-H)-	566.0548	1.226		53477679
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)+[-H2O]	607.0844	0.721		23724461
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)-	607.0819	0.829		23724461
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M-H)-	607.0813	1.24		445675
URIDINE (CAS# 58-96-8); (M+CL)-	244.0693	1.36		6029
URIDINE (CAS# 58-96-8); (M+HCOO)-	244.0686	1.322		6029
URIDINE (CAS# 58-96-8); (M-H)-	244.0688	1.353		6029
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)-	324.0371	0.877		6030
VALINE (CAS# 72-18-4); (M-H)-	117.079	0.819		6287
XANTHINE (CAS# 69-89-6); (M-H)-	152.0331	1.237		1188
XANTHOSINE (CAS# 146-80-5); (M-H)-	284.0749	2.242		64959
XYLOSE (CAS# 58-86-6); (M+HCOO)-	150.0533	0.647		135191
ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)-	219.1112	3.749		449093
ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)-	219.1114	3.749		449093
METABOLITES_END
#END