#METABOLOMICS WORKBENCH leirong_20161023_222826 DATATRACK_ID:767 STUDY_ID:ST000497 ANALYSIS_ID:AN000763 PROJECT_ID:PR000374
VERSION             	1
CREATED_ON             	November 30, 2016, 8:36 am
#PROJECT
PR:PROJECT_TITLE                 	Metabolomic analysis of Cucumber mosaic virus-infected tobacco plants
PR:PROJECT_TYPE                  	LC-MS & GC-MS analysis
PR:PROJECT_SUMMARY               	CMV-infected-Nicotiana tabacum plant with six distinct symptoms, i.e. vein
PR:PROJECT_SUMMARY               	clearing, mosaic, chlorosis, partial green recovery, complete green recovery and
PR:PROJECT_SUMMARY               	secondary mosaic were analyzed by LC-MS and GC-MS.
PR:INSTITUTE                     	Chinese Academy of Inspection and Quarantine
PR:DEPARTMENT                    	Institute of Plant Quarantine of China
PR:LAST_NAME                     	Lei
PR:FIRST_NAME                    	Rong
PR:ADDRESS                       	Rong Hua Nan Lu 11,, Yizhuang, Beijing, Beijing, 100176, China
PR:EMAIL                         	leirong2009@gmail.com
PR:PHONE                         	86-10-53897620
PR:FUNDING_SOURCE                	National Natural Science Foundation of China (21305131)
#STUDY
ST:STUDY_TITLE                   	M-CMV infected Nicotiana tabacum
ST:STUDY_TYPE                    	LC-MS & GC-MS
ST:STUDY_SUMMARY                 	M-CMV-infected N. tabacum plants with six symptoms (vein clearing, mosaic,
ST:STUDY_SUMMARY                 	chlorosis, partial green recovery, complete green recovery and secondary mosaic)
ST:STUDY_SUMMARY                 	were analyzed by LC-MS & GC-MS. In addition, the pathogenesis biomarker might be
ST:STUDY_SUMMARY                 	found by this untargeted global metabolomic analysis.
ST:INSTITUTE                     	Chinese Academy of Inspection and Quarantine
ST:DEPARTMENT                    	Institute of Plant Quarantine of China
ST:LAST_NAME                     	Lei
ST:FIRST_NAME                    	Rong
ST:ADDRESS                       	Rong Hua Nan Lu 11, Yi Zhuang, Beijing, China
ST:EMAIL                         	leirong2009@gmail.com
ST:PHONE                         	86-10-53897620
#SUBJECT
SU:SUBJECT_TYPE                  	LC-MS & GC-MS
SU:SUBJECT_SPECIES               	Nicotiana tabacum
SU:TAXONOMY_ID                   	4097
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	Plant	V-11	Treatment:Infected | Sample_description:vein clearing	Subject_species=Nicotiana tabacum; Time_Point=1; Run_Day=1
SUBJECT_SAMPLE_FACTORS           	Plant	V-12	Treatment:Infected | Sample_description:vein clearing	Subject_species=Nicotiana tabacum; Time_Point=1; Run_Day=1
SUBJECT_SAMPLE_FACTORS           	Plant	V-21	Treatment:Infected | Sample_description:vein clearing	Subject_species=Nicotiana tabacum; Time_Point=1; Run_Day=2
SUBJECT_SAMPLE_FACTORS           	Plant	V-22	Treatment:Infected | Sample_description:vein clearing	Subject_species=Nicotiana tabacum; Time_Point=1; Run_Day=2
SUBJECT_SAMPLE_FACTORS           	Plant	M-11	Treatment:Infected | Sample_description:mosaic	Subject_species=Nicotiana tabacum; Time_Point=2; Run_Day=1
SUBJECT_SAMPLE_FACTORS           	Plant	M-12	Treatment:Infected | Sample_description:mosaic	Subject_species=Nicotiana tabacum; Time_Point=2; Run_Day=1
SUBJECT_SAMPLE_FACTORS           	Plant	M-21	Treatment:Infected | Sample_description:mosaic	Subject_species=Nicotiana tabacum; Time_Point=2; Run_Day=2
SUBJECT_SAMPLE_FACTORS           	Plant	M-22	Treatment:Infected | Sample_description:mosaic	Subject_species=Nicotiana tabacum; Time_Point=2; Run_Day=2
SUBJECT_SAMPLE_FACTORS           	Plant	W-11	Treatment:Infected | Sample_description:white chlorosis	Subject_species=Nicotiana tabacum; Time_Point=3; Run_Day=1
SUBJECT_SAMPLE_FACTORS           	Plant	W-12	Treatment:Infected | Sample_description:white chlorosis	Subject_species=Nicotiana tabacum; Time_Point=3; Run_Day=1
SUBJECT_SAMPLE_FACTORS           	Plant	W-21	Treatment:Infected | Sample_description:white chlorosis	Subject_species=Nicotiana tabacum; Time_Point=3; Run_Day=2
SUBJECT_SAMPLE_FACTORS           	Plant	W-22	Treatment:Infected | Sample_description:white chlorosis	Subject_species=Nicotiana tabacum; Time_Point=3; Run_Day=2
SUBJECT_SAMPLE_FACTORS           	Plant	RI-11	Treatment:Infected | Sample_description:patial green recovery	Subject_species=Nicotiana tabacum; Time_Point=4; Run_Day=1
SUBJECT_SAMPLE_FACTORS           	Plant	RI-12	Treatment:Infected | Sample_description:patial green recovery	Subject_species=Nicotiana tabacum; Time_Point=4; Run_Day=1
SUBJECT_SAMPLE_FACTORS           	Plant	RI-21	Treatment:Infected | Sample_description:patial green recovery	Subject_species=Nicotiana tabacum; Time_Point=4; Run_Day=2
SUBJECT_SAMPLE_FACTORS           	Plant	RI-22	Treatment:Infected | Sample_description:patial green recovery	Subject_species=Nicotiana tabacum; Time_Point=4; Run_Day=2
SUBJECT_SAMPLE_FACTORS           	Plant	RF-11	Treatment:Infected | Sample_description:complete green recovery	Subject_species=Nicotiana tabacum; Time_Point=5; Run_Day=1
SUBJECT_SAMPLE_FACTORS           	Plant	RF-12	Treatment:Infected | Sample_description:complete green recovery	Subject_species=Nicotiana tabacum; Time_Point=5; Run_Day=1
SUBJECT_SAMPLE_FACTORS           	Plant	RF-21	Treatment:Infected | Sample_description:complete green recovery	Subject_species=Nicotiana tabacum; Time_Point=5; Run_Day=2
SUBJECT_SAMPLE_FACTORS           	Plant	RF-22	Treatment:Infected | Sample_description:complete green recovery	Subject_species=Nicotiana tabacum; Time_Point=5; Run_Day=2
SUBJECT_SAMPLE_FACTORS           	Plant	ML-11	Treatment:Infected | Sample_description:secondary mosaic	Subject_species=Nicotiana tabacum; Time_Point=6; Run_Day=1
SUBJECT_SAMPLE_FACTORS           	Plant	ML-12	Treatment:Infected | Sample_description:secondary mosaic	Subject_species=Nicotiana tabacum; Time_Point=6; Run_Day=1
SUBJECT_SAMPLE_FACTORS           	Plant	ML-21	Treatment:Infected | Sample_description:secondary mosaic	Subject_species=Nicotiana tabacum; Time_Point=6; Run_Day=2
SUBJECT_SAMPLE_FACTORS           	Plant	ML-22	Treatment:Infected | Sample_description:secondary mosaic	Subject_species=Nicotiana tabacum; Time_Point=6; Run_Day=2
SUBJECT_SAMPLE_FACTORS           	Plant	VC-11	Treatment:control | Sample_description:-	Subject_species=Nicotiana tabacum; Time_Point=1; Run_Day=1
SUBJECT_SAMPLE_FACTORS           	Plant	VC-12	Treatment:control | Sample_description:-	Subject_species=Nicotiana tabacum; Time_Point=1; Run_Day=1
SUBJECT_SAMPLE_FACTORS           	Plant	VC-21	Treatment:control | Sample_description:-	Subject_species=Nicotiana tabacum; Time_Point=1; Run_Day=2
SUBJECT_SAMPLE_FACTORS           	Plant	VC-22	Treatment:control | Sample_description:-	Subject_species=Nicotiana tabacum; Time_Point=1; Run_Day=2
SUBJECT_SAMPLE_FACTORS           	Plant	MC-11	Treatment:control | Sample_description:-	Subject_species=Nicotiana tabacum; Time_Point=2; Run_Day=1
SUBJECT_SAMPLE_FACTORS           	Plant	MC-12	Treatment:control | Sample_description:-	Subject_species=Nicotiana tabacum; Time_Point=2; Run_Day=1
SUBJECT_SAMPLE_FACTORS           	Plant	MC-21	Treatment:control | Sample_description:-	Subject_species=Nicotiana tabacum; Time_Point=2; Run_Day=2
SUBJECT_SAMPLE_FACTORS           	Plant	MC-22	Treatment:control | Sample_description:-	Subject_species=Nicotiana tabacum; Time_Point=2; Run_Day=2
SUBJECT_SAMPLE_FACTORS           	Plant	WC-11	Treatment:control | Sample_description:-	Subject_species=Nicotiana tabacum; Time_Point=1; Run_Day=1
SUBJECT_SAMPLE_FACTORS           	Plant	WC-12	Treatment:control | Sample_description:-	Subject_species=Nicotiana tabacum; Time_Point=1; Run_Day=1
SUBJECT_SAMPLE_FACTORS           	Plant	WC-21	Treatment:control | Sample_description:-	Subject_species=Nicotiana tabacum; Time_Point=1; Run_Day=2
SUBJECT_SAMPLE_FACTORS           	Plant	WC-22	Treatment:control | Sample_description:-	Subject_species=Nicotiana tabacum; Time_Point=1; Run_Day=2
SUBJECT_SAMPLE_FACTORS           	Plant	RIC-11	Treatment:control | Sample_description:-	Subject_species=Nicotiana tabacum; Time_Point=2; Run_Day=1
SUBJECT_SAMPLE_FACTORS           	Plant	RIC-12	Treatment:control | Sample_description:-	Subject_species=Nicotiana tabacum; Time_Point=2; Run_Day=1
SUBJECT_SAMPLE_FACTORS           	Plant	RIC-21	Treatment:control | Sample_description:-	Subject_species=Nicotiana tabacum; Time_Point=2; Run_Day=2
SUBJECT_SAMPLE_FACTORS           	Plant	RIC-22	Treatment:control | Sample_description:-	Subject_species=Nicotiana tabacum; Time_Point=2; Run_Day=2
SUBJECT_SAMPLE_FACTORS           	Plant	RFC-11	Treatment:control | Sample_description:-	Subject_species=Nicotiana tabacum; Time_Point=1; Run_Day=1
SUBJECT_SAMPLE_FACTORS           	Plant	RFC-12	Treatment:control | Sample_description:-	Subject_species=Nicotiana tabacum; Time_Point=1; Run_Day=1
SUBJECT_SAMPLE_FACTORS           	Plant	RFC-21	Treatment:control | Sample_description:-	Subject_species=Nicotiana tabacum; Time_Point=1; Run_Day=2
SUBJECT_SAMPLE_FACTORS           	Plant	RFC-22	Treatment:control | Sample_description:-	Subject_species=Nicotiana tabacum; Time_Point=1; Run_Day=2
SUBJECT_SAMPLE_FACTORS           	Plant	MLC-11	Treatment:control | Sample_description:-	Subject_species=Nicotiana tabacum; Time_Point=2; Run_Day=1
SUBJECT_SAMPLE_FACTORS           	Plant	MLC-12	Treatment:control | Sample_description:-	Subject_species=Nicotiana tabacum; Time_Point=2; Run_Day=1
SUBJECT_SAMPLE_FACTORS           	Plant	MLC-21	Treatment:control | Sample_description:-	Subject_species=Nicotiana tabacum; Time_Point=2; Run_Day=2
SUBJECT_SAMPLE_FACTORS           	Plant	MLC-22	Treatment:control | Sample_description:-	Subject_species=Nicotiana tabacum; Time_Point=2; Run_Day=2
#COLLECTION
CO:COLLECTION_SUMMARY            	LC-MS & GC-MS
#TREATMENT
TR:TREATMENT_SUMMARY             	Nicotiana tabacum (White Burley) plants were inoculated by M-CMV infected
TR:TREATMENT_SUMMARY             	plants.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Samples were prepared using the automated MicroLab STAR® system (Hamilton
SP:SAMPLEPREP_SUMMARY            	Company, Salt Lake City, UT). A 6-mg quantity of each lyophilized leaf sample
SP:SAMPLEPREP_SUMMARY            	was thawed on ice and extracted using the automated MicroLab STAR system in 400
SP:SAMPLEPREP_SUMMARY            	?L of methanol (LC-MS Ultra CHROMASOLV®, Riedel-de Ha?n) containing recovery
SP:SAMPLEPREP_SUMMARY            	standards. The samples were prepared using a proprietary series of organic and
SP:SAMPLEPREP_SUMMARY            	aqueous extractions to remove the protein fraction while maximizing the recovery
SP:SAMPLEPREP_SUMMARY            	of small molecules. The resulting extract was divided into two fractions; one
SP:SAMPLEPREP_SUMMARY            	for analysis by liquid chromatography (LC) and one for analysis by gas
SP:SAMPLEPREP_SUMMARY            	chromatography (GC). The samples were placed briefly on a TurboVap® (Zymark) to
SP:SAMPLEPREP_SUMMARY            	remove the organic solvent. Each sample was then frozen and dried under vacuum,
SP:SAMPLEPREP_SUMMARY            	followed by preparation for either LC/MS or GC/MS.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Waters Acquity
CH:INSTRUMENT_NAME               	spectrometer
CH:COLUMN_NAME                   	Waters Acquity BEH C18 (100 x 2.1mm, 1.7um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Thermo LTQ
MS:INSTRUMENT_TYPE               	Single quadrupole
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Normalized scale
MS_METABOLITE_DATA_START
Samples	V-11	V-12	V-21	V-22	M-11	M-12	M-21	M-22	W-11	W-12	W-21	W-22	RI-11	RI-12	RI-21	RI-22	RF-11	RF-12	RF-21	RF-22	ML-11	ML-12	ML-21	ML-22	VC-11	VC-12	VC-21	VC-22	MC-11	MC-12	MC-21	MC-22	WC-11	WC-12	WC-21	WC-22	RIC-11	RIC-12	RIC-21	RIC-22	RFC-11	RFC-12	RFC-21	RFC-22	MLC-11	MLC-12	MLC-21	MLC-22
Factors	Treatment:Infected | Sample_description:vein clearing	Treatment:Infected | Sample_description:vein clearing	Treatment:Infected | Sample_description:vein clearing	Treatment:Infected | Sample_description:vein clearing	Treatment:Infected | Sample_description:mosaic	Treatment:Infected | Sample_description:mosaic	Treatment:Infected | Sample_description:mosaic	Treatment:Infected | Sample_description:mosaic	Treatment:Infected | Sample_description:white chlorosis	Treatment:Infected | Sample_description:white chlorosis	Treatment:Infected | Sample_description:white chlorosis	Treatment:Infected | Sample_description:white chlorosis	Treatment:Infected | Sample_description:patial green recovery	Treatment:Infected | Sample_description:patial green recovery	Treatment:Infected | Sample_description:patial green recovery	Treatment:Infected | Sample_description:patial green recovery	Treatment:Infected | Sample_description:complete green recovery	Treatment:Infected | Sample_description:complete green recovery	Treatment:Infected | Sample_description:complete green recovery	Treatment:Infected | Sample_description:complete green recovery	Treatment:Infected | Sample_description:secondary mosaic	Treatment:Infected | Sample_description:secondary mosaic	Treatment:Infected | Sample_description:secondary mosaic	Treatment:Infected | Sample_description:secondary mosaic	Treatment:control | Sample_description:-	Treatment:control | Sample_description:-	Treatment:control | Sample_description:-	Treatment:control | Sample_description:-	Treatment:control | Sample_description:-	Treatment:control | Sample_description:-	Treatment:control | Sample_description:-	Treatment:control | Sample_description:-	Treatment:control | Sample_description:-	Treatment:control | Sample_description:-	Treatment:control | Sample_description:-	Treatment:control | Sample_description:-	Treatment:control | Sample_description:-	Treatment:control | Sample_description:-	Treatment:control | Sample_description:-	Treatment:control | Sample_description:-	Treatment:control | Sample_description:-	Treatment:control | Sample_description:-	Treatment:control | Sample_description:-	Treatment:control | Sample_description:-	Treatment:control | Sample_description:-	Treatment:control | Sample_description:-	Treatment:control | Sample_description:-	Treatment:control | Sample_description:-
1-linolenoylglycerophosphocholine (18:3n3)*	1.9646	1.4363	0.5701	2.1199	0.3349	0.3349	1.3613	1.0201	1.1911	1.7740	1.3488	1.2599	1.0088	0.6254	1.0000	1.1830	0.9802	2.0167	1.6352	1.1047	0.3349	0.6225	0.3349	0.5228	0.9912	0.9611	0.5512	0.6495	0.3349	0.3349	0.4893	0.3349	0.9301	0.3349	0.3377	1.2661	0.3349	0.3349	0.5513	0.5168	0.3349	0.3349	1.2626	0.3349	0.3349	0.3349	0.7599	0.3349								
1-linoleoylglycerophosphocholine (18:2n6)	5.7894	3.1779	1.3667	3.1506	0.1976	0.4099	1.2150	0.7713	1.2704	1.9451	1.5417	1.8103	3.1512	0.5403	1.0225	2.6365	2.6530	1.7742	3.0623	2.1060	0.4472	0.5477	0.3292	0.4068	1.1282	1.8114	0.6466	0.8855	0.4419	0.4279	0.4040	0.3865	1.9208	0.3325	0.6963	1.7885	0.8718	0.1976	0.9775	0.6098	0.1976	0.2465	1.5548	0.2396	0.1976	0.1976	1.8081	0.3485								
1-methyl tryptophan	17.9045	4.8399	2.0246	14.5222	3.3755	1.0000	2.7177	0.3561	1.6938	2.4838	4.0066	2.4483	3.0345	10.5020	7.6832	6.9229	1.4115	2.1552	2.2518	0.8378	3.1840	0.6710	1.1366	2.7790	0.2186	0.4006	0.2186	0.6106	0.2379	0.9907	0.5223	0.2962	0.2263	0.2186	0.2628	0.3343	0.2186	0.4962	0.5830	0.3105	0.3503	0.2186	0.8634	0.3993	0.2843	0.6315	1.6162	0.2186								
1-methyladenine	1.5495	1.3065	0.8260	1.4112	1.3608	1.2190	0.8562	1.1649	0.9723	0.8124	1.2110	0.7037	0.8806	0.7654	1.1978	0.8084	1.2451	1.0340	1.2998	1.0906	1.2199	1.0419	1.0728	0.9047	0.9871	1.1984	1.0676	1.5687	0.6548	0.9114	0.6726	1.0394	0.8747	1.1888	0.7248	0.9157	1.3812	0.6588	0.9701	0.6301	0.9652	0.7257	1.0299	0.9274	0.9514	1.0129	1.2756	0.5711								
1-palmitoylglycerophosphocholine (16:0)	14.4381	5.8850	0.9243	4.6499	0.2482	0.7103	1.7023	1.3501	2.0037	1.9071	1.7727	3.2290	4.5682	0.8622	1.1433	1.7538	2.5582	3.4561	2.3601	1.8369	1.2699	0.9752	0.4118	0.4955	1.0248	1.8480	0.7653	0.7247	0.5484	0.5083	0.3057	0.4152	2.0119	0.3536	0.5454	1.0757	1.0808	0.2518	0.7014	0.4893	0.3336	0.3150	1.1492	0.3871	0.5117	0.2707	1.2265	0.1547								
1-stearoylglycerophosphocholine (18:0)	8.5167	4.5600	0.9739	5.8493	0.1193	0.7826	1.1127	1.0261	1.7823	1.0994	3.1196	2.2899	1.9620	0.7392	1.1711	1.6406	1.7786	1.2783	1.5029	1.4503	0.9006	0.8310	0.4437	0.1193	0.5451	1.1461	0.1193	0.5307	0.1193	0.4731	0.1193	0.4713	1.4402	0.1193	0.7764	0.9088	0.6949	0.1193	0.5957	0.1193	0.4236	0.1193	0.9547	0.1193	0.1193	0.1193	0.9632	0.1193								
2-linoleoylglycerophosphocholine*	6.0828	3.2433	1.0000	2.4835	0.1389	0.4382	0.8180	1.2185	1.1655	2.9064	1.8669	1.2668	2.2540	0.6343	1.2595	2.6072	2.5041	3.0222	2.9220	1.4493	0.4643	0.6653	0.2485	0.2982	2.3274	2.8671	0.5288	0.8921	0.3804	0.7041	0.5259	0.4464	5.3818	0.6345	0.7583	1.9405	1.0000	0.3864	0.7246	0.5839	0.1389	0.2665	1.3070	0.1389	0.2815	0.1389	1.7939	0.1389								
3-(2-pyrrolidinyl)pyridine	0.8089	1.5095	0.3930	0.7716	1.3278	1.0996	1.0339	1.1432	0.9918	0.9153	1.6928	0.9902	1.7022	1.8665	1.5215	1.0882	1.0283	0.9127	1.0957	1.0098	1.1847	1.3893	1.1587	1.6738	0.6243	0.6001	0.8320	1.1883	0.5413	1.0729	0.7494	2.1921	0.6239	0.6911	0.9008	0.6510	0.6389	1.4938	0.9453	0.8297	0.7553	0.9279	0.8497	0.9799	1.0082	1.0666	2.0923	0.8525								
4-guanidinobutanoate	1.1242	0.8431	0.6073	1.2137	0.6784	0.7178	0.6559	0.7136	0.9896	0.6759	1.5545	0.9273	1.0717	1.0669	1.0064	1.4941	1.1727	1.1060	1.6299	0.9936	0.8172	1.3983	1.0620	1.0107	1.0104	0.7203	0.7242	1.7783	0.4166	1.0152	0.7622	0.8334	0.5597	0.7279	0.6384	0.9526	1.3769	1.3066	1.0159	0.8137	1.0518	0.8542	1.5522	0.9539	0.7919	1.1246	1.8514	2.0877								
5-methylthioadenosine (MTA)	1.4677	1.3070	1.1584	2.3344	0.9674	0.7929	0.3801	0.6356	1.5359	1.3185	1.4727	1.3529	1.1106	1.7507	1.7344	2.1792	1.2550	1.7956	1.3183	1.3255	0.8262	0.9956	0.5396	0.8891	1.0044	0.8432	0.5038	1.0779	0.4826	0.6791	0.3612	0.3805	0.7392	1.1046	0.9894	1.0839	1.2373	1.4816	0.3650	0.6786	0.7420	0.6992	1.0106	0.5428	0.7915	0.9834	1.0871	0.2715								
adenine	1.3811	1.2487	0.6678	1.3859	1.1515	0.9620	0.8878	0.9415	0.9881	0.7258	1.0002	0.9851	0.9305	0.9539	1.1663	1.2525	1.1763	1.4258	1.2006	1.1943	0.7904	0.9227	0.9595	0.9986	1.0814	1.0956	1.0450	1.2321	0.6976	0.9127	0.8125	1.0730	0.9468	1.0387	0.9963	1.2053	1.1676	1.1450	0.9998	1.2118	0.9155	1.0846	1.1147	0.8238	0.9228	1.0119	0.9634	0.7540								
adenosine	1.6724	1.6898	1.1222	1.9979	1.0189	0.7218	2.2402	0.5578	0.6845	0.5686	0.5578	1.6133	0.5715	0.7438	0.6092	1.9707	0.9811	1.5081	0.9804	1.4635	0.7172	0.6239	2.4593	2.0965	1.2180	1.1763	1.0196	0.9511	1.0374	1.1485	0.8457	0.8081	0.8819	0.8880	1.2155	2.7151	1.0948	1.0452	0.6738	0.6401	0.8334	1.2290	0.9634	0.9259	0.8584	1.0428	0.5578	0.5768								
adenosine 2'-monophosphate (2'-AMP)	1.2832	1.0887	0.6920	0.9622	0.6987	0.4187	0.1107	0.6290	0.9113	0.5605	0.7008	0.2488	0.6693	0.8295	1.1792	1.7100	1.6241	2.0055	1.8565	1.3108	0.1098	0.8012	0.3364	0.5083	2.2372	2.1497	1.5058	1.9218	0.6352	0.4713	0.6397	1.2305	0.8186	1.5281	0.7574	1.7043	1.4205	2.1034	1.2155	1.2578	1.4483	1.3562	1.0378	0.6170	0.4969	1.1947	1.1863	0.3195								
adenosine-2',3'-cyclic monophosphate	1.1822	1.8514	0.6308	1.2508	1.0885	0.6374	1.4756	0.9711	0.9115	0.5864	0.8007	2.0365	0.8573	0.7331	0.7530	0.9161	1.4971	1.7470	1.5731	1.0794	0.5176	0.4318	0.7539	0.5045	1.2234	1.2276	1.2510	0.8563	0.7513	1.8849	5.6420	3.0181	0.8481	1.2226	1.0289	1.3050	1.7194	1.2030	0.7422	0.9007	0.8401	1.5803	1.1907	1.7248	0.5161	0.3450	0.4797	0.5075								
anatabine	0.7174	1.7415	0.3220	0.5634	1.3745	1.0216	0.6759	1.0302	1.2109	0.9237	1.5302	0.9980	1.7791	1.8111	1.1572	0.8548	0.9589	0.9875	0.8542	1.0715	1.5280	1.5386	1.0683	1.3868	0.7655	0.6437	0.7525	0.7917	0.8015	1.3466	0.7406	1.1577	0.9060	0.6714	1.0281	0.5378	0.7117	2.5505	0.9969	1.1420	1.0125	1.0796	0.9837	1.0309	0.6764	0.9427	1.3511	1.0020								
benzoyl-O-glucose	5.6673	1.6709	1.0000	6.9642	0.5030	0.4533	0.4533	0.9326	0.4533	0.4533	0.4540	1.2073	0.4533	0.6689	0.8266	0.4533	0.4533	1.9996	1.0682	1.3257	1.2931	0.7147	0.8582	2.3723	1.5792	0.4533	0.7804	0.4533	0.4533	0.4533	0.4533	0.4533	0.4533	0.4533	0.4533	1.4983	0.4533	0.8831	0.9658	0.7906	0.4533	1.0657	0.4533	0.4533	0.9343	0.4533	1.9074	0.4533								
chlorogenate	1.4388	0.3868	1.4305	1.8081	2.0154	1.4862	0.3868	1.6052	0.3868	0.3868	0.3868	0.3868	0.3868	0.5832	1.2177	0.3868	0.3868	0.6971	0.6711	1.3324	1.6132	0.3868	2.9209	2.7464	0.3868	0.3868	0.4602	0.4436	0.8755	1.6627	1.9351	0.9812	0.3868	0.6339	0.9815	0.3868	0.3868	0.3868	0.4938	1.0185	0.3868	0.3868	0.6050	0.3868	1.1245	0.7792	0.8785	0.5538								
citrulline	1.4274	1.1140	1.3205	1.8394	0.6955	0.4345	0.7538	0.2743	1.2625	1.3226	1.2047	0.9616	1.6622	2.5011	1.4547	1.1448	0.6181	1.5098	0.7478	1.8268	1.3963	1.2516	0.7205	2.2053	0.9419	0.8597	0.7001	0.6054	0.7125	0.7969	0.5605	0.6520	0.7263	0.8957	1.6924	0.5391	0.4488	1.1443	0.9621	1.0513	0.7505	0.8390	1.0316	1.3475	1.3671	1.0581	1.7211	0.9684								
cryptochlorogenic acid	1.0000	0.6218	0.9893	1.6036	2.4260	3.0246	0.2774	1.2057	0.9137	0.5698	1.0000	0.2774	0.2774	0.7635	0.6894	1.2447	0.2774	0.5719	0.6136	1.1787	1.6963	0.2774	2.5711	2.0999	0.2774	0.2774	0.2774	0.2774	1.5354	3.3040	2.1567	0.6518	0.2774	0.2774	1.3018	0.2774	0.2774	0.2774	0.2774	0.8025	0.2774	0.2774	0.2774	0.2774	1.3569	0.9122	0.6972	0.3223								
glutamine-leucine	3.1291	2.7316	0.7268	3.3007	1.0369	1.9080	8.0614	1.4872	1.1741	0.9092	4.2801	9.1034	3.4093	0.9631	1.1072	1.0000	1.9157	0.6741	1.0648	0.6580	1.3459	1.7515	1.4936	0.1858	0.7673	1.0622	0.4588	1.0735	0.1858	0.1858	0.1858	0.1858	0.7663	0.3020	0.3845	0.7049	1.1645	0.8049	0.4364	0.1858	0.6130	0.3112	0.8042	0.1858	0.1858	0.2098	0.5509	0.3221								
glutathione, oxidized (GSSG)	4.4817	1.0410	5.8568	6.0165	0.2077	0.2077	0.2077	0.4284	0.2077	0.2077	0.2077	0.2077	0.2077	0.2077	0.5146	1.3285	1.0000	3.8105	1.9870	1.3686	0.2077	0.3473	0.3534	0.2077	0.5847	1.0314	0.2077	0.2077	0.5758	0.2077	0.2077	0.2077	1.2681	0.2077	1.1830	1.4710	0.3745	0.8050	0.2077	0.8170	0.2077	0.2077	0.8044	0.7065	0.2077	0.2077	2.5492	0.4157								
guanosine	0.5932	1.1357	0.7230	0.4831	2.5121	0.5998	1.3137	1.7183	0.8626	0.8126	0.2285	0.4815	0.5673	1.3417	0.8331	0.4810	0.5357	1.0738	0.3851	0.8267	0.7313	0.5572	1.0898	0.5901	2.2747	1.2535	1.6074	0.9102	2.6246	3.3198	1.7237	2.1146	1.1239	0.6375	1.6590	1.1912	0.5915	0.4954	1.3509	1.7839	1.1037	1.9098	0.7167	1.8041	0.9262	1.5915	0.3677	1.5197								
guanosine-2',3'-cyclic monophosphate	0.9908	1.4420	0.5468	0.9112	1.0820	0.9349	1.8520	1.1102	0.6878	0.5894	1.0267	2.9659	0.8692	0.6247	0.7496	1.2088	2.1263	1.4088	1.5236	0.9733	0.7261	0.4414	0.8958	0.4414	1.9422	1.6581	1.2314	0.8301	0.7321	2.1958	5.7605	3.3669	0.6950	1.5631	1.0860	1.6941	2.2129	1.0092	0.7948	0.7064	0.8702	1.4600	0.8817	1.8882	0.6419	0.4414	0.4590	0.5601								
isocitrate	2.9588	2.1288	1.1913	2.4184	1.0091	0.2906	0.5268	0.8225	0.6240	0.3749	0.5152	0.4548	0.5999	0.7194	0.9268	1.5590	1.7392	2.3195	1.8068	1.4259	0.5195	0.5979	0.8120	0.2906	1.4935	1.5505	1.2695	1.0869	1.1361	0.2906	1.0000	0.8995	0.9909	1.3231	1.1084	1.4867	0.2906	1.2123	0.7256	0.7199	0.7564	0.7489	1.1681	0.8061	0.2906	0.2906	1.3539	0.9953								
isoleucine	2.5099	2.7283	0.6876	2.1304	1.1276	2.1187	1.3552	1.7577	3.3195	2.3619	3.2411	2.6453	2.0311	2.0738	1.7762	0.9783	0.7817	1.6652	0.6610	1.0682	1.3888	1.9007	0.6419	1.1645	0.9427	0.7116	0.4925	0.7669	0.6951	0.7507	0.6099	0.8346	0.7632	0.8559	1.0217	0.7128	0.5230	0.9544	1.1266	0.6311	0.6981	0.7017	1.1634	0.8046	0.6279	1.0456	1.0995	0.6261								
isoleucylalanine	1.0757	1.0200	0.5098	0.9824	0.9945	0.7533	1.9909	1.0001	0.8166	1.0000	1.0369	1.8102	1.4634	0.8948	0.5098	0.5098	1.4730	0.5606	1.0068	0.5098	0.6216	0.6416	1.2720	0.5098	1.6521	1.8625	0.5098	1.7511	0.5098	0.7924	0.5098	1.0000	1.2627	0.8610	0.8168	0.7823	1.8775	1.0256	0.5098	0.5098	1.8770	0.6998	0.9041	0.5098	1.2939	0.8424	0.7939	0.9334								
kynurenine	1.1102	1.0752	0.5922	0.7852	1.7249	0.9432	0.6739	1.3563	1.2369	1.0076	1.1867	1.4649	1.2024	1.3033	1.7212	0.9898	1.0276	1.8904	1.1836	0.7941	0.5839	1.1068	0.6903	0.7674	0.7499	0.8373	0.9499	1.2414	0.6069	0.9751	1.0102	0.6993	0.6270	0.9550	1.0937	1.1607	1.2274	0.7114	1.0244	0.9800	1.2607	0.7665	1.1339	1.1333	0.3923	0.9924	0.9586	0.6338								
leucine	3.6252	3.3536	1.1667	3.5614	0.9779	2.0883	2.3719	1.7193	4.6075	3.1700	4.9674	4.7728	1.9251	2.1514	2.3785	1.5072	1.2104	1.5448	0.8212	1.0280	1.7705	1.7786	0.9525	1.4891	0.8027	0.8040	0.6195	0.9720	0.5526	0.7104	0.7495	0.9588	0.8657	0.6985	0.9503	1.0327	0.4909	1.0221	0.8284	0.7699	0.8276	0.8095	1.3263	0.8315	0.6044	0.8722	0.9162	0.5813								
leucylalanine	0.9983	1.6061	0.5813	1.3687	0.6461	0.6617	1.4080	1.3590	0.4907	0.5540	1.2748	1.3707	0.9126	0.5127	0.2826	0.8788	1.6878	0.8242	1.2007	0.9778	0.6603	1.0017	0.8311	0.4615	2.0852	2.3041	1.0000	1.7238	0.2826	0.2826	0.2826	1.2685	2.0239	0.6521	0.8267	1.2459	2.4392	1.8816	1.1409	0.6147	1.8206	0.8872	1.3261	0.8924	1.0437	1.1433	0.7915	0.7943								
methionine	1.7438	1.9167	0.7507	2.0191	0.6614	0.6356	0.9052	0.8080	1.6223	1.1198	1.7022	1.9633	1.0370	1.2003	1.7623	1.1009	1.1075	1.4825	1.1978	1.3434	0.9133	1.3673	0.7942	1.4791	1.1024	0.9630	0.9255	1.1685	0.6275	0.7325	0.5648	0.6036	0.8333	0.6420	1.0899	0.9483	0.8166	1.3965	0.8659	1.0046	0.7373	0.7743	1.3000	0.9283	0.8311	1.0687	0.9954	0.5953								
N-acetyl alliin*	0.3116	0.3116	0.3116	0.5757	0.8707	0.7687	0.3116	0.3116	0.3116	0.9347	0.6114	0.8218	1.9377	1.3231	2.5214	1.8656	2.8081	1.3341	5.1639	3.6143	1.0000	0.9651	0.3116	0.3116	1.1125	0.3116	0.6814	0.3116	0.3116	0.8118	0.3116	0.3116	0.8367	0.8716	0.6346	0.7881	1.5076	0.3116	1.1782	0.5714	2.2960	2.2556	1.8475	0.3116	0.7891	1.1965	1.3820	0.3116								
N-acetylputrescine	2.3834	1.8628	0.7600	1.7355	2.1525	1.7093	1.2487	1.3392	0.9904	0.9288	1.5527	1.0434	0.9460	0.8658	0.9800	0.9331	1.1818	1.0624	0.9421	1.0200	1.8105	1.1955	1.5292	1.2859	0.5521	0.7693	0.6465	1.2988	0.3414	0.7855	0.5460	0.7304	0.6707	1.1352	0.5366	0.8744	1.0096	0.8676	1.0304	0.7369	0.8917	0.9100	1.1412	0.8471	1.4361	1.3572	1.2514	0.8079								
N-delta-acetylornithine*	2.3949	2.5670	1.0890	1.8489	0.7217	1.4815	0.7521	0.2459	2.8476	2.0518	2.9151	2.1407	2.6692	2.4644	2.1149	1.2602	1.0011	2.3849	0.7495	1.2639	1.3740	2.5794	0.4054	1.1171	0.9039	1.0907	0.1909	1.2661	0.2296	0.2114	0.1500	0.1296	0.6196	0.8209	0.6621	0.9110	0.8121	0.8556	1.3535	0.8220	0.9989	0.7730	1.3376	0.8379	0.3553	0.8738	1.5162	0.1884								
N6-methyladenosine	1.7328	1.3824	0.6620	1.4657	0.6747	0.6593	0.8032	0.6994	0.8314	0.7347	1.2391	2.3221	1.1478	0.7633	1.4457	1.5477	1.1959	1.6066	1.7085	0.9604	0.9192	1.1229	0.9814	0.5873	1.0808	1.1871	0.8729	2.1132	0.4007	0.7521	0.5377	0.8083	0.9050	0.8138	0.8267	1.3138	1.8545	1.2127	1.3225	1.0186	1.2454	1.1227	1.9330	1.0772	0.6696	0.7815	0.8502	0.6812								
nicotinamide ribonucleotide (NMN)	0.9776	1.3022	0.9193	0.7149	1.0018	0.7084	0.2415	1.1183	1.1400	0.5314	0.9041	0.3548	0.8929	0.7513	1.3242	1.3696	1.3051	1.1772	1.6956	1.6944	0.2415	0.9982	0.5803	0.4550	1.5469	1.3899	1.4082	2.1846	0.5925	0.5705	0.6909	0.9644	0.9476	1.2057	1.0000	1.6038	1.4940	1.4146	1.2906	1.7819	1.3713	1.3085	1.4013	0.8906	0.6175	0.8588	0.7106	0.5650								
nicotinamide riboside*	1.4773	1.1938	0.4698	1.9459	0.8323	0.9864	0.7985	0.8790	0.9582	1.0502	1.6597	0.8311	1.4776	1.8951	1.7803	1.8134	1.0136	1.7138	0.9697	1.1900	1.0965	0.8513	0.9376	1.9437	0.6294	0.6559	0.6535	0.8109	0.8900	1.5748	1.0303	1.7031	1.0894	0.8689	1.4345	0.6906	0.8959	0.9802	0.9251	0.9485	0.6680	0.8524	1.1192	1.4088	1.4123	1.1661	1.2184	0.6869								
nicotinate ribonucleoside*	2.3082	1.4675	0.9443	2.2121	1.4558	1.2382	1.7906	0.9773	0.7213	0.7081	1.3675	1.7339	0.9989	0.5871	0.8327	0.7827	1.3106	1.1411	1.0227	1.1204	1.3477	1.0721	1.6480	1.2438	0.8760	0.9206	1.2191	1.0603	0.8966	0.9259	0.7194	0.7399	1.0292	1.0011	0.8647	0.9318	1.2486	0.8408	0.7768	0.7097	0.6873	0.8554	1.1033	0.6802	1.1599	0.9567	1.4469	0.7581								
nicotine	0.6742	1.2956	0.3603	0.8152	1.2423	0.9714	0.7856	1.0767	0.9876	1.0124	1.7116	1.1772	1.5341	1.6110	1.4668	1.0066	0.9709	0.8191	0.9750	0.8742	1.2476	1.3144	1.2239	1.8194	0.6120	0.6166	0.8216	0.9942	0.6018	1.2046	0.8646	1.0800	0.5975	0.5920	0.9578	0.6510	0.5968	1.3955	0.9669	1.0058	1.0153	1.0339	0.8374	1.1727	0.9485	1.1313	1.8809	1.1137								
pantothenate	1.8011	1.4054	0.6141	1.8392	1.4441	1.1762	0.7056	0.9900	0.8599	0.6440	1.0654	0.8077	0.6709	0.7294	0.7687	0.9225	1.1746	1.0794	1.0908	0.9713	1.0049	0.9674	1.4841	1.1108	0.8023	0.9176	0.7017	1.4487	0.7421	1.2584	0.8097	1.0802	0.7874	0.9951	0.9550	1.1169	1.0964	0.8132	1.0196	0.9481	0.9353	1.0139	1.1465	0.9155	1.0731	1.3788	1.1346	1.0100								
phenylalanine	3.2591	2.7577	1.1144	3.7078	1.0200	1.2531	1.1385	1.1107	1.8792	1.6026	2.6484	2.3425	1.1020	1.2220	1.7871	1.1571	0.7613	1.3469	0.9672	1.5514	1.3480	1.1660	0.8425	1.4859	0.6512	0.5661	0.5502	0.7105	0.9800	1.2853	0.9974	0.8033	0.8225	0.7526	1.3586	1.0026	0.6046	0.6598	0.7305	0.5537	0.6472	0.6383	0.9956	0.6935	0.5793	0.8541	0.7294	0.9050								
phenylalanylarginine	0.3691	0.3691	0.3691	2.0646	0.3691	0.3691	4.6128	0.6607	0.3691	0.3691	2.9481	5.6481	1.0485	0.3691	1.2230	1.0012	1.0968	0.3691	1.0139	0.3691	0.3691	0.3691	0.9638	0.5745	0.9515	0.9419	0.3691	0.7043	0.3691	0.3691	0.3691	0.3691	0.3691	0.3691	0.3691	0.7393	0.3691	0.3691	0.3691	0.3691	0.4440	1.1081	0.9988	0.3691	0.3691	0.3691	0.3691	0.3691								
pheophorbide A	3.8133	1.6517	0.5879	2.2067	0.2736	0.3586	1.5961	0.8501	0.7097	0.6738	0.5936	0.7106	0.4335	0.1429	0.7170	1.1662	1.9656	5.0799	1.2714	2.7168	2.1010	0.5623	0.2341	2.0854	1.5935	1.3365	1.1499	0.8379	0.8364	0.6091	0.5883	0.1834	1.7882	0.3503	1.7649	2.7892	1.1636	0.1429	1.6826	0.6264	0.1429	0.1429	2.3518	0.1429	1.5670	0.3485	5.2375	0.4142								
phytosphingosine	3.2350	2.1188	0.3152	1.7212	0.3589	0.7257	0.6609	1.1668	2.0982	2.9109	1.4285	1.9880	3.1302	0.8620	1.9161	1.2307	1.9176	3.0924	2.9299	1.7532	1.1589	1.1962	0.6681	0.7625	0.9772	1.0573	0.5702	0.9721	0.8985	0.6368	0.5082	0.1537	1.1567	0.2355	0.7111	1.1619	0.9389	0.1537	1.0279	0.7514	0.7231	0.5447	1.6259	0.2917	1.0000	0.2110	1.2526	0.3366								
piperidine	0.9167	0.9936	0.4558	1.1213	0.9742	0.9078	0.6794	0.7322	0.5125	0.7193	1.6569	1.3106	1.5563	0.7716	1.6928	1.7722	1.1250	0.6741	1.7972	1.4733	2.1144	1.4998	2.1015	0.9310	0.8103	0.8266	0.6057	1.0000	0.6214	2.2032	0.8240	2.4665	1.0064	1.2934	0.8554	0.6678	2.5961	1.0400	0.8810	0.8696	1.5520	0.8975	0.6929	0.4558	1.0075	1.2514	1.0455	3.4005								
proline	1.9848	1.6635	1.1048	2.7340	1.0413	1.2466	1.0681	0.8319	1.0323	0.9366	1.2745	1.0050	0.8782	1.3406	1.2781	0.9674	1.0658	2.1766	0.9619	1.6027	2.7840	1.3745	0.9323	2.5329	0.7204	0.8792	0.6956	0.9615	0.5962	0.9677	0.7727	0.8900	0.7574	0.9323	1.0516	1.1327	0.7785	0.7468	0.8224	0.8690	0.6641	0.6161	0.9991	1.0009	1.5848	1.2439	4.9354	0.7852								
pseudouridine	0.8042	0.9633	0.3987	0.3987	0.5492	1.5781	0.5011	1.0316	1.3624	0.7868	1.0858	1.2198	1.8115	1.4030	1.1840	1.3060	1.6200	1.2500	1.5303	0.9963	0.5553	1.1378	0.6098	0.3987	0.9185	0.5646	1.2600	1.3271	0.3987	1.0570	0.7752	1.0706	1.0407	0.9442	0.8584	0.9882	1.1529	0.8448	0.8441	0.9381	1.3959	1.0000	1.2389	1.0000	0.3987	0.4875	0.7474	0.7328								
pyridoxal	1.4429	0.9826	0.6734	1.4059	1.0994	1.0748	0.9946	0.7010	0.6564	0.6686	1.1848	1.3384	1.1387	0.9941	0.7775	0.7744	1.1750	0.9240	0.9092	1.0785	1.2080	1.1375	1.1849	1.4173	0.8377	0.9560	0.6051	0.9756	0.7597	1.0198	0.7980	0.9341	1.3484	1.0059	1.1719	1.0005	1.0542	0.8735	1.0356	0.9995	0.9526	0.8618	1.1736	1.2194	0.9643	1.0514	1.2031	0.5304								
pyroglutamine*	1.4821	1.0269	0.7593	1.3122	0.5852	0.9390	0.5165	0.5150	0.8335	0.8331	1.7560	0.8783	1.0685	1.4872	1.8868	1.4063	0.8751	1.1289	1.3518	1.4649	1.1593	1.4244	0.9179	1.0499	0.9368	0.9724	0.3836	0.9501	0.4087	0.6102	0.7165	0.7806	0.9731	1.2933	0.8039	1.1408	1.1243	0.6998	1.1944	1.3808	1.0813	1.0358	0.8681	1.1697	0.8185	1.0925	1.4141	0.8300								
raffinose	0.9962	0.3763	0.6562	0.9768	0.1845	0.1845	0.1845	0.1845	0.1845	0.2402	0.3239	0.1845	1.4864	0.1845	2.9166	2.7091	3.0733	3.9894	9.9663	4.2089	0.1845	1.0000	0.6714	0.8793	0.7138	0.6230	0.1845	1.0433	0.1845	0.2904	0.9972	0.2061	0.1845	0.7013	0.4176	1.0028	0.5823	1.7467	1.9894	1.1987	1.4779	1.1217	2.0106	0.6934	1.1875	1.0949	2.6875	0.1845								
riboflavin (Vitamin B2)	0.8541	0.9607	0.4945	0.7500	1.0917	0.7922	1.0455	1.0127	0.7614	0.7095	0.8373	0.7751	1.1069	1.0723	0.9936	0.8679	0.8986	1.0330	0.8137	0.9905	0.9626	0.8717	1.0335	1.1712	0.8056	0.9670	1.0079	0.9036	0.9147	1.2275	1.1270	1.5324	1.1355	1.1568	1.2942	1.0011	0.8889	1.0373	1.0064	1.1246	1.0956	1.1179	0.9989	1.2343	1.2270	1.3385	0.8245	0.7566								
serylisoleucine*	1.0000	1.0859	0.2937	1.3455	1.0079	0.2937	0.7302	0.5116	0.7651	0.7686	0.8636	1.1209	0.8549	0.7000	0.8202	1.0610	1.5063	1.1294	1.1277	0.9924	0.5906	0.7800	0.2937	0.6990	1.2027	1.4107	1.0517	1.3186	0.2937	0.7013	0.5218	1.1207	1.0756	0.5710	0.7949	1.0273	1.4275	1.4771	0.8801	0.8688	1.2949	1.0454	1.0076	0.8735	0.5944	0.9293	1.0917	1.1517								
serylleucine	1.2767	0.8658	0.6185	1.6389	0.9121	0.9903	2.9003	0.5033	0.5979	0.5191	0.6493	1.8377	1.2735	0.5457	0.6671	0.5282	2.1137	0.9933	1.4910	0.9618	0.6369	1.0137	0.7874	0.7673	1.8310	1.9630	1.1943	2.0290	0.3919	0.5853	0.3062	1.2412	1.5983	0.6859	0.6599	1.3108	2.4872	1.4911	1.0382	0.5412	1.4210	1.0067	1.1265	0.7213	0.6868	1.2196	1.1673	1.0467								
spermidine	0.4360	0.6509	0.2677	0.4829	1.1791	1.0601	0.9897	1.0103	1.8868	1.1587	1.7667	1.2780	2.1991	2.0171	1.7191	0.7934	0.8753	0.9399	0.7221	0.9361	1.1759	1.6216	0.8940	1.1096	0.7223	0.5596	0.7227	1.2933	0.5352	0.8364	0.6021	1.4521	0.8357	0.7731	1.1501	0.6989	0.7826	1.3932	1.5910	1.4351	1.4595	1.3701	1.3175	1.4343	0.7913	1.2053	0.6474	0.5323								
thiamin (Vitamin B1)	1.1177	0.7942	0.2621	1.2670	1.0066	1.2703	1.1003	0.6139	1.3979	0.9005	1.6399	1.8349	1.9798	1.2522	1.4249	1.2721	1.6235	1.3488	0.9672	0.6474	1.4694	2.6811	1.1104	1.3461	0.7350	0.9403	0.2621	1.3443	0.4761	0.7300	0.3357	0.5805	0.9274	0.7443	0.9336	0.5933	1.0819	0.7818	1.0000	0.8261	1.2594	0.9934	1.4739	1.2463	0.5030	0.8702	0.9370	0.5105								
threonine	2.7146	2.5583	2.1989	1.7627	0.5357	1.2927	1.1817	0.3427	2.0482	2.5854	1.7304	1.4118	1.5456	1.8311	1.1629	1.1048	0.6120	1.4712	0.6255	1.0278	1.7259	2.4699	0.4354	1.4522	0.7580	0.7571	0.2712	0.9722	0.6966	0.5075	0.3759	0.3219	0.7637	0.9499	0.8553	0.7657	0.3648	1.0453	1.2317	0.5335	0.5166	0.5939	1.1296	0.8685	0.9547	1.7088	2.2364	0.3398								
trans-urocanate	0.5171	0.3735	0.3735	0.3735	0.6722	0.9565	0.3735	0.9093	0.5424	1.7273	0.3735	0.9304	1.1371	0.3735	0.9264	2.0364	1.2371	1.5867	7.7385	2.2331	0.3735	2.0860	0.3735	0.7300	1.0632	1.1475	0.3735	0.3735	0.9776	0.5395	0.3735	1.3992	0.3735	0.3735	0.3735	0.3735	1.0195	0.9805	0.5170	1.0308	1.0703	0.8551	1.3501	0.9692	0.8185	1.3855	0.3735	0.3735								
trigonelline (N'-methylnicotinate)	0.9772	0.7736	0.2937	0.6907	0.9904	1.1818	0.6506	0.6869	0.9414	0.6920	0.7981	0.7080	1.1989	1.2020	1.0880	1.1985	0.9338	0.8196	0.9140	0.7520	1.0023	1.1011	1.0853	1.1060	1.1652	0.9977	0.7198	2.1676	0.7438	1.2954	0.7799	1.3132	1.6020	1.6357	1.2350	0.9902	1.1905	1.0548	1.9979	1.0098	1.0686	0.9498	1.4102	1.2875	0.7758	0.9397	1.4034	0.4768								
tryptamine	2.1497	2.4958	0.8710	1.7585	0.8512	1.1867	0.7168	0.8302	1.5798	1.7148	3.2189	1.8458	2.2728	2.1255	1.7169	1.6144	1.1312	1.8302	1.7337	1.1290	0.7972	1.6881	0.7438	1.5988	1.0003	0.8248	0.4731	1.4928	0.3460	0.3746	0.4268	0.4191	0.6498	0.6548	0.6105	0.8156	0.9997	2.3483	1.6142	0.7267	0.5995	0.7083	1.7543	0.7622	0.3579	0.8806	1.3135	0.4380								
tryptophan	10.3937	9.6439	3.5483	10.7930	1.4898	2.0386	1.1052	1.1640	3.2436	3.1846	6.8764	4.1514	1.7292	1.6171	2.3586	1.6806	0.8656	3.3115	0.7546	1.4664	2.2792	1.1375	0.6231	1.2197	0.4995	0.5770	0.3734	0.5754	0.7066	1.1344	0.8948	0.5548	0.4920	0.5510	0.8658	0.5935	0.4598	0.5708	0.8473	0.3741	0.4803	0.5541	2.3306	0.4380	0.4634	0.7928	1.5778	0.7095								
tyramine	2.1439	1.9487	0.5138	1.6461	1.3121	0.9525	0.6640	0.6215	1.2629	1.3141	1.9190	1.2098	1.8193	2.0714	1.4825	1.4422	0.9869	1.4064	1.3289	0.8665	1.0131	1.0369	1.2184	1.5671	0.7841	0.7547	0.3600	1.3652	0.4442	0.7325	0.4926	0.5210	0.7620	0.8533	0.6477	0.7327	1.0262	1.8195	1.2125	0.7576	0.8922	0.7949	1.1335	0.4940	0.6645	0.8367	1.1441	0.4328								
tyrosine	5.6103	5.6539	1.3129	4.2189	0.9956	1.7287	1.1716	1.2158	3.5992	2.8973	3.8866	3.2889	1.7813	1.7187	1.8057	1.3093	0.9603	1.8743	0.7245	0.9958	1.3909	1.2723	0.6217	1.0817	0.8090	0.8566	0.4912	0.8447	0.8177	1.1094	0.7098	0.6081	0.8551	0.8755	1.0169	0.9040	0.5753	1.0044	0.8168	0.6926	0.7659	0.6915	1.2761	0.5756	0.6382	0.8452	1.0042	0.5571								
valine	2.5761	2.6292	0.9082	2.5081	1.2238	1.8647	1.5790	1.7411	2.5440	2.0875	3.0672	2.4569	1.1734	1.5342	1.6893	0.9599	0.8015	1.7370	0.6951	1.4574	1.5980	1.5422	0.9932	1.6412	0.7487	0.8273	0.7017	0.7441	0.6954	0.8309	0.7729	1.0030	0.9966	1.0034	1.3041	0.9970	0.5745	0.8929	0.7464	0.8478	0.7085	0.7484	1.0348	0.7256	0.8993	0.9079	1.0083	0.8070								
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention index	quantified m/z	PubChem ID	KEGG ID
1-linolenoylglycerophosphocholine (18:3n3)*	5527.9	518.4
1-linoleoylglycerophosphocholine (18:2n6)	5574	520.4	11988421	C04100
1-methyl tryptophan	3165	219.2	98112
1-methyladenine	953	150.1	78821	C02216
1-palmitoylglycerophosphocholine (16:0)	5671	496.4	86554
1-stearoylglycerophosphocholine (18:0)	5844	524.4	497299
2-linoleoylglycerophosphocholine*	5544	520.4
3-(2-pyrrolidinyl)pyridine	1154	149.1
4-guanidinobutanoate	1085	146.1	500	C01035
5-methylthioadenosine (MTA)	2427	298.1	439176	C00170
adenine	1003	136.1	190	C00147
adenosine	1650	268.1	60961	C00212
adenosine 2'-monophosphate (2'-AMP)	1625	348.1	94136	C00946
adenosine-2',3'-cyclic monophosphate	1484	330.2	2024	C02353
anatabine	1473.2	161.1	11388	C10126
benzoyl-O-glucose	3026	302	314421
chlorogenate	2630	355.1	5315832
citrulline	715	176.1	833	C00327
cryptochlorogenic acid	2702	355.1	5315599
glutamine-leucine	2180	260.2
glutathione, oxidized (GSSG)	1535	307.3		C00127
guanosine	1676	284	6802	C00387
guanosine-2',3'-cyclic monophosphate	1620	346	417655	C06194
isocitrate	953	210	1198	C00311
isoleucine	1614	132.1	791	C00407
isoleucylalanine	1686	203.2
kynurenine	1902	209.1		C00328
leucine	1674	132.2		C00123
leucylalanine	1760	203.2	259321
methionine	1252	150.1		C00073
N-acetyl alliin*	1768.4	220.1
N-acetylputrescine	895	131.1	122356	C02714
N-delta-acetylornithine*	836.2	175.1	9920500
N6-methyladenosine	1985	282.1	102175
nicotinamide ribonucleotide (NMN)	886	335.1	14180	C00455
nicotinamide riboside*	955	255.1		C03150
nicotinate ribonucleoside*	1105	256	161233	C05841
nicotine	1284.8	163.2	89594	C00745
pantothenate	2218	220.1	6613	C00864
phenylalanine	2056	166.1		C00079
phenylalanylarginine	1553	322.2	10268029
pheophorbide A	6053	593.4		C18021
phytosphingosine	5189	318.4		C12144
piperidine	1097.3	86.2	8082	C01746
proline	796	116.1		C00148
pseudouridine	1180	245		C02067
pyridoxal	1210	168.1	1050	C00250
pyroglutamine*	764	129.2	134508
raffinose	992	521.9	439242	C00492
riboflavin (Vitamin B2)	3111	377.2	493570	C00255
serylisoleucine*	2021	219.2
serylleucine	2106	219.2
spermidine	533	146.2	1102	C00315
thiamin (Vitamin B1)	740	265.1		C00378
threonine	713	120.1		C00188
trans-urocanate	1119	139.1	736715	C00785
trigonelline (N'-methylnicotinate)	757	138.1	5570	C01004
tryptamine	2323	161.1	1150	C00398
tryptophan	2445	205.1		C00078
tyramine	1503	138.1	5610	C00483
tyrosine	1516	182.1		C00082
valine	1040	118.1		C00183
METABOLITES_END
#END