#METABOLOMICS WORKBENCH leirong_20161023_222826 DATATRACK_ID:767 STUDY_ID:ST000497 ANALYSIS_ID:AN000764 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                      	NEGATIVE
#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-linoleoylglycerol (1-monolinolein)	3.9356	2.4285	0.9185	3.6059	1.1342	0.2158	0.5949	0.5346	0.7547	0.4922	0.8593	1.2136	0.2158	0.2158	0.8688	1.4741	0.8171	1.3282	1.3372	1.1162	0.2158	0.2158	2.0014	1.1320	1.7220	0.2158	0.4825	0.7659	0.8590	0.2158	0.2732	0.7516	0.8658	1.4875	1.0815	2.2562	0.2158	0.2158	1.3752	0.6244	0.2158	0.2684	1.4535	0.4613	1.1442	0.4381	2.1791	0.2158								
1-oleoylglycerophosphoglycerol*	3.1000	1.7802	0.3557	0.9440	1.6010	0.2407	0.8286	1.1243	0.5052	0.3231	0.3399	0.5383	0.2534	0.3093	0.7623	1.2334	0.8856	1.8097	1.1419	1.0560	0.2407	0.2407	0.5992	0.5073	4.4994	1.1144	1.5207	0.8271	2.0447	0.6856	1.5935	3.8197	1.1250	3.5124	1.7790	1.8203	0.2407	0.2407	1.5014	0.7556	0.3824	0.4022	1.5375	0.7366	3.0666	0.7850	1.8583	0.6992								
1-palmitoylglycerophosphate	16.4568	8.4542	2.1445	7.4780	3.0782	0.3577	0.5704	1.3571	2.1802	1.0682	1.7818	1.9227	0.2640	0.9725	1.1514	2.1459	1.0000	3.0985	0.9714	1.1141	0.5700	0.2597	1.0286	0.8753	3.9318	0.9113	1.1291	0.9647	2.7840	0.5528	0.7667	0.4496	1.3704	5.9587	1.5318	3.1717	0.5569	0.8269	0.6407	0.7522	0.3649	0.8248	0.8557	0.4316	1.7018	0.6617	0.6292	0.2597								
1-palmitoylglycerophosphoethanolamine	7.1918	4.4145	0.8811	3.7540	1.3212	0.3913	1.0509	0.9757	2.0594	1.0360	1.7837	2.1147	0.8496	0.8979	1.5396	2.2241	1.6311	1.5733	3.0130	1.2621	0.4834	0.3913	0.6705	0.6519	4.5985	0.5491	0.7683	0.9106	1.1157	0.3913	0.9400	2.8914	1.7288	3.1188	1.0000	2.7084	0.6490	0.6306	0.7054	0.8417	0.5431	0.9640	1.1601	0.4134	0.9222	0.4609	0.7630	0.3913								
1-palmitoylglycerophosphoglycerol*	6.1431	3.1928	0.6524	1.6551	1.8731	0.2118	0.9256	0.7735	1.2422	0.8890	0.9998	1.2687	0.4782	0.8993	0.9875	1.7894	2.1460	3.3276	2.0086	1.0002	0.2307	0.3065	0.4713	0.3831	4.9370	1.1007	0.7406	1.1384	2.0581	0.4813	0.7656	1.4626	3.1875	4.8039	1.4740	2.5233	0.7884	0.6917	1.5415	0.8217	0.7583	0.7628	1.8231	0.4803	1.9035	0.8081	1.6017	0.1785								
1-palmitoylglycerophosphoinositol*	33.3004	9.8728	2.2253	12.3651	3.2199	0.2802	0.6318	0.8292	1.6108	1.0473	1.5082	3.1651	0.3099	0.9527	1.1628	1.1438	1.1711	2.3558	1.2309	0.8796	0.6377	0.1410	1.0230	0.5999	2.5621	0.4635	0.4744	0.9770	0.9254	0.1410	0.4573	0.5747	1.1047	2.8053	1.0659	2.2710	0.3213	0.3337	1.3503	0.8026	0.4114	0.7450	1.4088	0.2182	1.3995	0.4405	0.8194	0.1410								
13-HODE + 9-HODE	12.7369	3.7796	1.4867	7.1304	0.9304	1.0696	1.4332	0.8800	0.8868	1.4277	1.1731	2.2834	2.0793	0.8975	1.0289	1.9464	2.7049	1.9398	2.1908	1.1762	0.6196	0.9045	0.9034	0.7993	1.6056	1.3374	0.5945	0.8678	0.5411	0.3642	0.4547	0.4359	2.2367	0.8392	0.8551	0.9711	1.5933	1.3490	1.1769	0.7077	0.8189	0.7669	1.5476	0.6314	0.6910	0.6767	1.7006	0.3175								
2-hydroxydecanoate	1.1235	0.5506	0.3311	0.8735	1.0324	0.8523	0.9477	0.3311	0.3311	0.3311	0.5570	0.4016	2.0980	0.5051	3.3802	0.5976	1.0000	0.5189	0.8000	0.9083	0.5821	0.5342	3.5338	0.5469	1.8386	2.5081	1.3463	1.7870	0.6504	0.8265	1.0961	1.0086	0.3311	0.3311	0.3311	0.3311	3.2228	0.3955	0.9914	1.0619	1.0348	2.5200	1.2124	1.2581	0.3311	2.0476	0.3311	1.0302								
2-hydroxypalmitate	21.5147	2.9084	0.6731	5.7749	2.0224	0.6009	0.8963	0.5924	1.0252	0.7299	1.1421	1.3494	0.7994	0.8073	1.0174	1.6647	2.0505	2.4808	1.9817	1.5123	0.8216	0.5916	0.5511	0.5556	11.4187	2.6411	1.4142	1.4452	2.7323	0.7378	0.9397	0.9392	3.2144	4.7871	0.8188	1.8697	0.9748	0.7922	0.9826	0.7360	0.6521	0.8496	1.6330	0.4884	4.0164	0.6931	1.7940	0.5975								
2-isopropylmalate	1.5030	1.1174	0.8083	2.9902	1.0211	0.5915	0.1886	0.1886	0.3055	0.4676	0.4177	0.4497	0.8655	0.3270	1.3051	2.9429	1.3459	3.9379	2.4225	2.5454	0.2856	0.3445	0.4451	1.3224	0.9789	1.2761	0.5600	1.1783	1.1608	0.5205	0.2741	0.5376	1.2055	1.9215	1.0729	1.1826	1.2235	0.4707	0.8857	1.2147	0.5630	0.8951	1.0000	0.5727	2.0533	1.4691	1.5269	0.5672								
2-myristoylglycerol (2-monomyristin)	1.8206	2.3699	0.1163	0.6775	2.1086	0.1163	0.2017	1.7228	2.4785	1.7504	1.8687	1.3596	0.1163	0.9724	0.9258	1.0096	0.3597	2.2687	0.9457	1.5103	0.4428	0.2214	0.1163	0.5005	2.6946	0.8242	0.9959	0.6157	4.8251	1.0276	1.0410	1.1943	0.7149	1.9277	1.1327	1.5784	0.3113	0.6379	1.2245	0.6905	0.4930	0.6143	1.0041	0.2414	1.3726	0.9052	0.1163	0.7250								
3-butenylglucosinolate	0.5458	0.5458	0.5458	0.5458	0.5458	0.5458	0.5458	0.5458	0.5458	0.5458	0.5458	0.5458	1.3820	0.6180	0.5458	0.5458	0.5458	0.5458	0.5458	0.5458	0.5458	0.5458	0.5458	0.5458	0.5458	0.5458	0.5458	0.5458	0.5458	0.5458	0.5458	0.5458	0.5458	0.5458	0.5458	0.5458	0.5458	0.5458	1.4542	0.5458	0.5458	0.5458	0.5458	0.5458	0.5458	0.5458	0.5458	0.5458								
5-oxoproline	4.1680	3.0248	1.3100	2.8973	0.7986	0.5312	0.6832	1.0199	2.8487	2.7220	2.5694	3.3520	1.5883	2.1804	2.1391	1.4807	1.1416	2.2711	1.8868	1.5750	0.7512	1.3216	0.5562	1.0568	0.8597	0.9600	1.0274	0.6929	1.0400	0.4866	0.4715	0.7825	0.7066	0.8621	0.5681	0.9801	0.5581	0.6194	1.1634	0.7119	0.9238	0.7098	0.8676	0.7348	1.1403	1.3971	0.9636	0.7567								
9,10-epoxystearate	4.6875	1.1626	0.4073	10.0036	1.0740	1.7196	0.8780	0.1498	0.1498	0.1498	0.9300	0.8887	1.4130	0.5097	4.8728	3.8514	1.8677	0.1498	2.7688	2.3888	0.5857	0.3121	2.6407	0.4766	3.2960	2.4101	2.1492	1.3561	0.7111	0.1498	1.0000	0.2967	0.4713	0.1498	0.1937	0.5164	3.0120	0.4983	1.2642	1.3687	0.9115	1.1356	1.4960	0.4526	0.5333	0.9260	0.5068	0.5431								
anthraniloyl-O-glucose	0.5956	0.5956	0.5956	0.5956	0.5956	0.5956	0.5956	0.5956	0.5956	0.5956	0.5956	0.5956	0.5956	0.5956	0.5956	0.5956	0.5956	0.5956	0.5956	0.5956	0.5956	0.5956	0.5956	0.5956	1.1192	0.8808	3.1198	0.5956	0.5956	0.5956	0.5956	0.5956	0.7108	1.1360	0.5956	0.5956	0.5956	0.7988	0.5956	0.7622	1.1406	0.5956	0.5956	1.2378	0.5956	0.5956	0.5956	0.5956								
azelate (nonanedioate)	1.8149	0.7870	0.1848	3.8628	0.9665	2.0933	1.1989	0.4578	0.3882	0.2359	0.5962	0.4765	2.6574	0.5159	3.2807	1.1488	1.9028	0.9133	1.3582	1.1391	0.8256	0.9390	3.4890	0.5999	2.6325	2.6507	1.0000	0.9108	0.6060	1.9709	0.8511	1.1253	0.2977	1.0335	0.1824	0.3794	4.0962	0.7936	0.8064	1.2543	1.5049	2.1324	0.9955	1.1481	0.1824	1.6175	0.3317	1.0148								
coumaroylquinate	5.8498	2.9324	1.2234	4.7616	4.9542	3.3004	1.8839	1.2401	1.7681	1.8758	1.2978	0.9846	0.9146	1.0627	1.0154	0.8200	0.5982	2.0087	0.6263	1.8223	3.4311	0.8257	1.5786	3.9021	0.4915	0.5484	0.4997	0.4304	0.7240	1.1780	0.8600	0.3459	0.6165	1.2999	1.6584	0.7757	0.5817	0.5241	0.3828	0.9145	0.3459	0.6395	0.6339	0.6396	1.2568	0.9373	1.0699	0.3459								
cytidine	1.2985	1.5619	0.5531	1.4004	0.9953	0.9776	1.2887	0.9520	1.4954	0.8699	1.2082	1.6986	1.4734	0.8932	1.2400	1.3980	1.2426	1.3436	1.4132	1.0480	0.9627	1.1164	0.7626	0.6980	1.1847	0.9083	0.5023	1.1429	0.5550	0.6102	0.5969	0.7621	0.9848	1.2125	0.7171	1.4215	1.2103	1.2194	0.9103	1.1768	0.9304	1.0047	1.1464	0.8158	0.5879	0.8854	0.8104	0.3902								
histidine	7.6000	7.1998	3.2835	4.9651	1.0383	2.1973	1.1456	1.0086	7.5401	6.4476	5.6789	5.7631	6.7443	6.3393	3.9757	1.8469	0.9016	2.5519	0.9585	1.0227	1.4367	3.0584	0.6418	0.9914	1.0985	0.8427	0.3822	0.9890	0.5463	0.7830	0.4978	0.4503	0.8834	0.9617	0.7081	0.8177	0.5143	0.9267	1.3198	0.4707	0.7512	0.7350	1.2673	0.6501	0.5921	0.8634	1.2317	0.5705								
linoleate (18:2n6)	8.1120	2.2033	0.5004	1.3210	1.2638	0.3445	0.6576	1.0251	1.0014	0.8791	0.7288	0.6352	0.4414	0.7030	0.5954	0.9831	1.9936	4.4992	1.0378	1.0429	0.4905	0.4020	0.8458	0.8719	4.0301	0.9986	0.5877	0.6507	1.1561	0.3754	0.7926	1.5589	3.1083	4.9694	1.1286	1.5981	0.9000	0.7692	2.4322	1.3023	0.7744	0.6639	1.7801	0.6887	4.1581	1.0945	1.0169	1.0973								
linolenate [alpha or gamma; (18:3n3 or 6)]	8.4220	2.5806	0.4045	1.4700	1.8106	0.2024	0.6678	1.2112	0.5768	0.5360	0.5891	0.4379	0.2827	0.4418	0.6058	0.9513	2.0133	4.5670	0.7547	1.0337	0.4369	0.3069	0.9816	1.0184	4.7457	0.8264	0.7022	0.5955	1.4107	0.3491	0.8797	2.0111	3.1266	6.9635	1.2964	1.7534	0.8411	0.7064	2.6453	1.6097	1.1589	0.7707	1.8709	0.7395	7.6919	1.2520	1.1697	1.5756								
malonate (propanedioate)	1.5583	1.4859	0.6841	1.4416	1.2937	1.0580	1.0380	1.5602	1.0684	0.8530	1.0841	1.0054	1.0938	0.7686	1.1760	1.2254	1.2180	1.4983	1.1239	0.9186	0.8970	0.8780	1.2724	0.6987	1.0346	1.0536	0.9903	1.0832	0.7015	0.7607	0.8091	1.0048	0.8639	0.7125	0.7137	0.9199	0.9731	1.1244	0.9952	0.7990	0.9509	1.0269	1.2414	0.8429	0.5247	0.5624	0.9885	0.7540								
phosphoethanolamine	0.6240	0.3055	0.3055	0.8124	0.9283	1.1053	1.0811	0.5486	1.0165	0.8893	1.0396	1.1197	1.2685	1.2894	1.0412	0.3055	0.4701	0.3055	0.3055	0.3055	1.1405	1.8091	0.3055	1.3933	0.3055	0.3055	0.3055	0.7580	0.3055	0.3055	0.4832	1.0522	0.3055	0.3055	0.4434	0.6540	0.5361	0.6010	1.0681	0.9445	1.0000	1.1276	0.8996	1.3812	1.1527	0.8419	0.9604	1.2536								
pyridoxate	1.0000	0.9481	0.7354	1.3549	1.0121	0.8401	0.7118	1.4649	0.7830	1.3180	1.1490	0.3806	0.9236	1.3261	1.4713	1.1942	1.3425	0.7549	1.3680	1.6523	0.7712	1.0758	1.3948	2.3311	0.7708	0.3806	0.7071	0.7118	0.6557	1.4020	1.0000	0.7513	0.8470	1.0755	1.0286	1.2258	1.0907	0.8135	0.3806	0.8095	1.0695	0.9246	0.8522	0.7676	1.1766	1.4910	0.5985	0.8678								
salidroside	1.3481	1.3677	0.5619	1.1070	1.8170	1.1763	0.6731	1.0979	0.7624	0.7061	0.8136	0.5064	1.0490	0.8746	0.9992	1.1094	0.9328	0.9072	1.2418	0.9154	1.2566	1.0969	1.5731	1.3655	0.8494	0.9980	0.6514	1.4926	0.6023	0.9653	0.7926	0.7712	0.6799	0.8288	0.7280	1.0008	1.1397	1.0334	1.0535	0.7560	1.0020	0.9122	1.0603	0.8802	1.1239	1.0743	1.2270	1.8430								
sebacate (decanedioate)	1.6214	0.4877	0.4030	2.8054	0.5832	1.1653	0.7812	0.4030	0.4030	0.4030	0.4030	0.4290	1.9736	0.4251	2.2963	1.1600	1.2233	0.5763	1.2807	1.3171	0.4030	0.6721	2.7782	0.6227	1.8783	1.2408	0.8592	0.7391	0.4707	1.0611	0.7458	1.1236	0.4030	0.5476	0.4030	0.4030	2.1155	0.5833	0.7348	1.0245	0.9680	1.2664	1.0307	0.9020	0.4030	1.0320	0.4030	0.9755								
sucrose	1.7753	1.4160	1.6149	2.0192	0.7969	0.0906	0.0101	0.2951	0.9409	1.0170	0.3792	0.0633	0.1164	1.0984	1.4266	2.9585	1.1252	16.6942	1.6226	1.2152	0.4386	0.4290	0.1026	1.3673	1.2209	3.7741	0.0116	2.2288	0.6813	0.2997	0.1071	0.0243	0.4757	2.4407	0.7418	2.1867	0.8890	4.0994	2.6595	0.7848	0.9830	0.7810	2.0513	0.3351	1.4683	5.6365	5.4074	0.6109								
undecanedioate	1.3351	0.5044	0.3539	3.3686	0.6120	1.0935	1.0982	0.6640	0.3539	0.3539	0.3539	0.3539	1.3708	0.4949	1.8858	0.7299	1.1710	0.5361	1.0000	0.9330	0.4840	0.7088	3.1944	0.5984	1.7888	1.5387	0.7806	0.8495	0.3539	1.3685	0.3539	1.6232	0.3539	0.5823	0.3539	0.3539	2.6554	0.5772	0.6712	1.1716	0.9630	1.2904	0.8108	1.8758	0.3539	1.0370	0.3539	1.6020								
uridine	1.4172	1.2967	0.7799	1.6663	0.7933	1.0413	1.0049	0.6563	1.3779	1.1349	1.5163	1.4456	1.3925	0.9176	1.3869	1.5384	1.3077	1.4927	1.4380	1.0146	0.7055	1.0644	0.7615	0.9951	0.8360	0.9991	0.4745	1.1872	0.4554	0.4829	0.4226	0.4156	1.0009	0.9631	0.6923	0.9236	1.0367	1.1323	1.0921	0.8590	0.8965	0.7727	1.2934	0.7142	0.8040	0.8299	1.3312	0.3877								
valylleucine	0.8844	0.9798	0.5208	1.0636	0.4459	0.5740	1.7915	0.7281	0.4485	0.4137	0.9234	1.6409	1.3401	0.3884	0.7037	1.0123	2.4399	1.0202	1.0000	1.1029	0.5112	1.2835	0.4485	0.4595	3.1219	3.8296	1.1002	2.5875	0.2405	0.1256	0.1256	1.2960	3.4567	1.0938	0.6525	1.7782	4.6296	3.0233	0.6403	0.7661	3.8236	1.4256	1.3308	0.6386	0.9045	0.7244	0.9747	2.0861								
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention index	quantified m/z	PubChem ID	KEGG ID
1-linoleoylglycerol (1-monolinolein)	6226	279.2	5283469
1-oleoylglycerophosphoglycerol*	5586.8	509.5
1-palmitoylglycerophosphate	5752	409.3	6419701	C04036
1-palmitoylglycerophosphoethanolamine	5940	452.3	9547069
1-palmitoylglycerophosphoglycerol*	5549.7	483.4	3300276
1-palmitoylglycerophosphoinositol*	5573	571.3
13-HODE + 9-HODE	5270	295.2
2-hydroxydecanoate	4826	187.2	21488
2-hydroxypalmitate	5508	271.3	92836
2-isopropylmalate	732	175.2	77	C02504
2-myristoylglycerol (2-monomyristin)	5798	227.3	137938
3-butenylglucosinolate	1634	372.2
5-oxoproline	744	128.2	7405	C01879
9,10-epoxystearate	5386.6	297.4	15868
anthraniloyl-O-glucose	2577	298.1
azelate (nonanedioate)	1322	187.2	2266	C08261
coumaroylquinate	2395	337.2		C10441
cytidine	1351	242.1	6175	C00475
histidine	757	154.1		C00135
linoleate (18:2n6)	5533	279.3	5280450	C01595
linolenate [alpha or gamma; (18:3n3 or 6)]	5450	277.3	5280934	C06427
malonate (propanedioate)	606	103.2	867	C00383
phosphoethanolamine	644	140.1		C00346
pyridoxate	2210	182.1	6723	C00847
salidroside	2528.2	299.2	159278
sebacate (decanedioate)	1778	201.2	5192	C08277
sucrose	875	341.2	5988	C00089
undecanedioate	2376	215.1	15816
uridine	1430	243.1	6029	C00299
valylleucine	3301	229.3	352039
METABOLITES_END
#END