#METABOLOMICS WORKBENCH leirong_20161023_222826 DATATRACK_ID:767 STUDY_ID:ST000497 ANALYSIS_ID:AN000765 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           	GC
CH:INSTRUMENT_NAME               	hermo-Finnigan Trace DSQ fast-scanning single-quadrupole mass spectrometer
CH:COLUMN_NAME                   	5% phenyldimethyl silicone column
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Thermo Trace DSQ
MS:INSTRUMENT_TYPE               	Single quadrupole
MS:MS_TYPE                       	EI
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:-
1,3-dihydroxyacetone	1.7844	1.2377	0.9527	2.6115	0.4589	0.6014	0.5387	0.6109	1.1824	0.8835	2.1101	1.4178	0.9056	1.2053	1.6624	1.1804	1.0983	1.9040	1.2777	1.8868	0.7707	1.0523	0.8944	6.1915	0.8381	1.1034	0.3709	1.0239	0.1403	0.2213	0.2491	0.7461	0.4315	0.9477	0.4359	2.1218	1.5666	1.0737	0.8255	0.5585	0.3879	0.3184	0.5315	0.9761	5.7286	1.0970	4.8932	1.7681
1,6-anhydroglucose	1.0120	1.7538	0.8827	2.5325	0.5213	0.4784	0.4639	0.8181	2.0106	0.9880	0.2041	2.2884	0.7576	1.2934	1.3674	2.7497	2.0159	1.9149	2.1732	3.5600	0.3651	0.7660	0.7330	2.0214	1.1826	1.1759	1.2317	0.8546	0.2041	0.5720	0.8650	0.9598	0.6330	1.0344	0.5422	3.2322	1.4949	1.4586	1.0000	1.0100	0.4431	0.5077	0.8863	0.7989	1.1479	0.4748	4.0580	0.5557
1-myristoylglycerol (1-monomyristin)	0.9047	1.3651	0.0561	1.2376	1.1562	0.5727	0.1271	1.3959	0.9326	1.1881	1.2728	1.9191	0.5266	0.6958	0.9956	0.9840	0.6344	1.5257	1.6436	1.9548	0.7057	0.8487	0.2899	0.4448	1.5156	1.7656	1.0512	0.9606	1.3982	1.3136	0.7290	1.6159	1.0878	0.9083	1.0735	1.2726	0.8316	1.0426	0.8530	0.8038	1.0027	1.1040	1.0062	0.7253	0.8445	0.9973	0.0561	1.0000
1-palmitoylglycerol (1-monopalmitin)	0.7523	1.2184	0.0374	0.5986	1.1898	0.3896	0.0355	1.7219	1.2817	1.8652	1.3217	2.4327	0.5259	0.7971	0.8672	1.0947	0.5320	1.6136	1.6407	1.7085	0.6937	0.9480	0.0502	0.4512	1.6327	1.6095	1.1665	0.9665	1.4372	1.5981	0.8688	1.8216	1.2020	1.0438	1.0335	1.3210	0.4600	1.1590	0.7859	0.7840	0.9527	0.8888	1.2119	0.6770	0.9562	0.9065	0.0458	1.0982
1-stearoylglycerol (1-monostearin)	0.6341	1.3448	0.0156	0.5532	1.3258	0.3346	0.0128	1.6478	1.3355	1.6819	1.4544	3.1567	0.4585	0.7664	1.0130	1.0845	0.4544	1.7517	1.5346	1.9883	0.7272	1.0702	0.0164	0.3823	1.4239	1.3737	1.1256	0.9870	1.3129	1.6146	0.7076	2.2528	1.0388	1.0435	0.9243	1.3653	0.4119	0.9503	0.9853	0.7887	0.7797	0.7491	1.1684	0.5618	0.9612	0.9447	0.0135	1.0300
2-aminoadipate	5.8748	4.4912	1.0000	3.5411	0.1265	0.1738	0.1567	0.1265	1.6840	0.1265	1.5996	1.4668	1.9334	1.1431	0.1265	0.9358	0.6517	2.4147	1.0796	1.1606	0.1265	0.1265	0.2142	0.1265	0.4156	0.8569	0.1265	0.1265	0.1265	0.1265	0.1265	0.1265	0.1265	0.3479	0.1265	0.3573	0.1265	0.1265	0.2909	0.1265	0.1265	0.1265	0.1265	0.1265	0.1265	0.1265	0.1265	0.1265
2-aminobutyrate	2.9430	2.1811	1.0799	3.2664	0.2199	0.2199	0.2199	0.2199	1.3275	1.2082	2.2294	2.0226	0.8028	1.0000	2.5794	2.0552	1.7065	3.7340	1.9984	3.8135	0.2585	0.3265	0.3263	0.5869	1.3796	1.8099	0.2811	0.8201	0.2349	0.2199	0.2199	0.2199	0.7937	0.9302	0.9201	1.5943	1.0765	1.7315	0.6690	0.6896	0.4284	0.3032	0.7091	0.3105	0.7180	0.3688	2.3161	0.2199
2-hydroxyglutarate	4.5761	3.8492	2.3009	4.8821	0.3987	0.1391	0.3053	0.8625	0.5515	0.4154	1.0000	1.6290	2.5237	0.8928	2.9968	5.3137	6.8339	5.0929	6.2404	3.6556	0.2703	0.8829	0.1391	0.7204	2.5688	3.4976	0.6500	2.1106	0.4554	0.8771	0.1391	0.6892	0.6504	2.6603	0.7777	4.6154	4.8657	2.1739	0.1391	0.4500	0.9716	0.2032	0.8834	0.1391	2.0240	1.0000	4.7078	0.2329
2-linoleoylglycerol (2-monolinolein)	0.9766	0.4469	0.3038	0.8787	0.3038	0.3038	0.3038	0.3038	0.3038	0.3038	0.3038	0.3038	0.3038	0.3038	0.3038	0.6568	1.8027	1.0000	1.1213	2.0470	0.3038	0.3038	0.3038	0.3038	0.8766	1.0302	0.3038	0.3038	0.3038	0.3038	0.3038	0.3038	1.3761	0.7163	0.3038	0.3038	1.8233	0.8822	0.3038	0.4989	1.5765	0.3038	1.1267	0.3038	1.0680	0.3038	0.3038	0.3038
2-palmitoylglycerol (2-monopalmitin)	1.4087	1.6133	0.3595	1.8477	0.7923	0.4548	0.1850	1.2966	0.9865	1.1825	2.0695	3.7068	0.5019	0.6946	0.9733	1.0243	0.8241	2.0493	1.0162	1.1541	0.8038	1.2249	0.4647	0.7421	0.6915	0.9624	0.5721	0.8799	0.4590	1.2047	0.8107	1.8616	1.0135	0.4971	0.7105	0.9602	0.7266	1.2947	1.4698	1.2070	1.4838	1.2878	1.7739	0.9895	1.2671	1.4064	0.5615	1.0105
2-stearoylglycerol (2-monostearin)	1.1231	1.6260	0.2710	0.7050	0.7986	0.2710	0.2710	0.7668	1.0000	0.2710	0.2710	2.7524	0.2710	0.4958	1.2750	0.7311	0.2710	1.6406	1.6397	1.0000	0.2710	0.9812	0.2710	0.2710	0.2821	0.7187	0.2710	1.0524	0.5457	1.0515	0.6909	1.5961	0.2710	0.2710	0.9161	0.2710	0.4566	1.0365	1.0868	0.9518	1.4620	1.4178	1.3271	0.2710	0.2710	1.0988	0.2710	0.9839
3-deoxyoctulosonate	1.9613	1.5849	1.0011	2.6027	0.1419	0.1533	0.1419	0.1419	1.0078	1.0237	1.3973	0.8486	0.7620	0.5958	0.9607	1.0000	1.5900	1.6769	1.7169	1.3589	0.1419	0.4251	0.2335	0.1419	0.9344	1.1308	0.1419	0.6912	0.1419	0.1419	0.1419	0.1419	0.3326	0.2392	0.1419	1.2476	0.9922	1.0315	0.2297	0.1419	0.1916	0.1419	0.1787	0.1419	1.1472	0.1419	2.6104	0.1419
5-aminovalerate	2.3057	2.2861	1.2667	3.8689	0.3851	0.5338	0.3947	0.5894	1.6406	1.5473	4.3418	3.3884	1.6522	2.1187	3.5554	3.3144	1.9830	1.9450	2.9950	2.0802	0.3414	0.8145	0.5356	1.1218	0.8940	1.1459	0.5895	1.1941	0.2193	0.4742	0.5436	0.5134	0.3443	0.6895	0.5818	1.8315	1.2428	1.3561	0.8782	0.3789	0.4328	0.4078	0.5830	0.6494	1.1060	0.4516	5.5453	0.4587
alanine	3.8478	3.4389	1.8072	6.4129	0.4512	0.4102	0.4169	0.6635	1.9681	1.7456	3.3694	2.9161	1.2529	1.6964	2.7637	1.6216	1.4339	3.0892	1.7674	4.2863	0.2508	0.3988	0.2448	0.8916	1.2164	1.2842	1.1084	0.4372	0.3555	0.3538	0.4841	0.6199	0.7651	0.8068	1.1548	1.5476	0.5989	1.5503	0.4056	0.4816	0.3473	0.3148	0.5392	0.5504	1.1932	0.3105	1.7948	0.2806
allantoin	1.0000	1.2503	0.3013	2.7785	0.0314	0.2408	0.0314	0.0314	3.6958	1.0082	3.0119	2.8101	4.4302	3.1101	3.9039	3.3930	1.9920	0.9164	1.6612	0.4396	0.0452	1.2518	0.0314	0.0314	0.7526	0.5249	0.0314	1.2557	0.0314	0.0314	0.0314	0.0314	0.0314	0.0314	0.0314	0.3277	0.2602	1.0883	0.1623	0.0314	0.2838	0.1083	0.2174	0.0314	0.0314	0.0314	0.7443	0.0314
alpha-ketoglutarate	2.9928	2.5749	1.6383	4.7394	0.3361	0.4141	0.2361	0.4895	1.5360	0.9733	2.4382	1.6995	1.2334	1.3362	2.9753	5.1135	4.2301	4.6319	6.8515	4.0325	0.2484	0.4343	0.2290	1.0516	1.8834	2.7182	0.9484	1.1471	0.1404	0.1834	0.2645	0.2921	0.2965	1.0267	0.2730	2.4147	2.6303	2.2096	0.6010	0.6065	0.6800	0.4430	0.8675	0.4278	0.9556	0.3273	2.0831	0.0858
alpha-tocopherol	2.1597	1.2570	0.1205	1.3355	3.0616	1.2936	0.4006	6.7436	1.5577	0.4095	1.1288	0.3471	1.1133	0.9425	0.8475	0.8477	1.0893	1.3396	1.2059	1.3171	1.9415	1.7305	1.4712	1.4487	0.5333	0.5619	0.1205	0.1205	0.5170	0.5740	0.5598	1.1366	0.4539	0.8705	0.6204	1.1858	2.5878	0.7091	0.7769	0.8712	0.8137	0.8796	0.8400	0.6020	1.0230	0.9770	1.4997	2.1228
arabinose	5.4014	3.9815	1.5967	5.6368	0.6075	0.7416	0.8476	0.7086	1.0330	1.1720	1.7492	1.9023	1.3306	1.1567	2.2119	2.4031	2.3516	2.5930	2.4811	2.0010	0.5729	0.4804	0.6060	1.2804	1.1805	1.9928	0.4368	0.6225	0.2855	0.5564	1.1056	0.8944	0.7377	0.9670	0.7417	1.5718	1.5852	0.8279	0.6667	0.3812	0.4258	0.6722	0.5215	0.3970	1.9678	0.4843	6.1116	0.3538
arabitol	2.2587	1.3210	0.5352	1.5044	0.3408	0.8177	0.1019	0.1019	1.0000	0.8261	1.5821	1.4267	2.2498	1.2229	2.5769	2.0374	2.4319	1.5810	1.8192	1.8344	0.3415	0.1019	0.1019	0.4207	1.2916	1.4048	0.3712	0.1019	0.1019	0.1533	0.1019	0.1019	0.4791	0.7027	0.1019	1.2484	1.7749	0.8168	0.7516	0.1568	0.4410	0.2061	0.2966	0.3687	1.0844	0.1019	2.3488	0.2669
arginine	10.3672	11.7506	5.6923	19.4001	0.2154	0.9016	0.8914	0.5929	18.6639	18.0912	62.1138	50.8445	18.4737	22.1613	42.2987	16.1362	1.4453	6.3471	2.7422	6.2326	0.2655	3.4565	0.0798	1.4803	1.0324	1.2271	0.4691	0.7945	0.1963	0.0613	0.3304	0.1857	0.3536	0.8153	1.1086	2.4948	0.8166	1.2478	0.8683	0.4509	0.1929	0.1204	0.6891	0.4820	0.9676	0.2849	9.0541	0.2535
ascorbate (Vitamin C)	1.2238	1.4985	0.6782	2.3149	0.7058	0.6188	0.1280	0.4974	0.7676	0.3480	1.0486	0.8086	1.3354	0.5536	2.0097	3.0082	2.7464	1.4540	2.5738	2.5955	0.4580	0.4051	0.6169	1.3761	2.1280	1.9443	0.5843	1.7572	0.3799	0.6805	0.4177	0.4223	2.7160	2.0287	1.3954	4.4827	3.2834	2.1184	0.9105	1.0196	0.4700	0.4752	0.9804	0.2944	4.0866	0.7762	1.6067	0.3943
asparagine	25.8564	16.9959	10.1535	31.4529	0.0816	0.9650	0.5736	0.1940	17.2360	15.5597	35.5638	25.2445	17.8940	15.0436	30.6963	11.3812	2.9362	5.0247	1.5199	2.0004	0.4847	5.2473	0.0328	2.4697	1.0840	1.0350	0.0778	0.7141	0.0362	0.0195	0.0596	0.0600	0.3100	0.2765	0.2676	0.6042	0.2894	1.3387	1.9153	0.1100	0.1514	0.0935	1.1325	0.8675	0.6857	0.1014	5.9810	0.0345
aspartate	4.2571	3.2020	2.6183	6.6618	0.2291	0.2536	0.3944	0.8186	2.2488	1.5709	3.9166	3.3931	0.9796	1.5751	3.5194	3.7427	2.5338	4.1954	3.6349	5.1298	0.1915	0.5001	0.3057	1.2866	1.3251	2.0002	0.8000	0.8882	0.2083	0.1840	0.4693	0.6166	0.8207	0.9163	1.1118	3.6415	1.0457	1.1437	0.6295	0.7604	0.3567	0.2635	0.7549	0.8696	1.0204	0.3079	5.3458	0.2245
beta-alanine	4.4595	3.6979	1.9768	6.4625	0.1211	0.4431	0.3019	0.5669	3.6312	2.4463	5.6775	4.6374	1.4504	2.5578	4.5379	4.2946	1.5060	4.4349	2.6401	4.3927	0.1550	0.6574	0.1787	0.8497	0.7683	1.1646	0.3158	1.2059	0.1791	0.2154	0.3297	0.3617	0.9779	1.4517	1.1454	4.1248	1.0221	1.5694	0.4519	0.6531	0.3271	0.2007	0.8546	0.5979	0.2459	0.2007	2.6757	0.2073
beta-hydroxypyruvate	2.3545	1.4429	0.6464	1.2287	0.7530	0.8344	0.2930	0.2930	0.9530	1.6686	1.9056	1.1797	1.0000	0.5099	1.3091	1.0000	1.4425	1.9945	0.8211	1.0037	0.3800	0.5802	1.2062	1.5546	1.0811	1.5223	0.5495	0.7689	0.7109	0.8386	0.2930	0.2930	0.8206	1.2617	0.2930	0.6788	1.8072	0.8526	1.0862	0.5919	0.2930	0.4854	0.2930	0.4364	2.0678	1.2135	2.6381	0.9802
beta-sitosterol	0.8942	0.9173	0.3748	1.0107	0.6175	1.0565	0.5341	0.8104	0.8507	0.5201	0.7530	0.8622	1.5830	0.9803	1.0835	1.0773	1.3601	1.1109	0.9949	1.3044	1.1204	1.3830	1.3503	1.0544	1.1896	1.0197	0.9632	1.0833	0.4571	0.7587	0.6693	1.0051	0.9290	0.8165	0.7957	0.9694	1.2147	1.2651	1.1884	1.1424	1.2380	1.0649	1.5118	1.3533	0.5829	0.5354	0.7845	0.9467
caffeate	0.2943	0.2943	1.2378	0.2943	1.5020	0.6548	0.2943	0.2943	1.6660	1.2593	0.2943	0.2943	0.2943	1.7303	2.4243	0.6527	0.2943	0.7407	0.6356	0.2943	0.2943	0.2943	0.2943	1.3426	0.2943	0.2943	0.2943	0.2943	0.5620	0.2943	0.7622	0.2943	0.2943	0.2943	0.2943	0.2943	0.2943	0.2943	0.2943	0.2943	0.2943	0.2943	0.2943	0.2943	0.2943	0.2943	0.2943	0.2943
campesterol	0.8246	1.0036	0.4091	0.9703	0.9453	1.2637	0.7369	1.0891	0.9951	0.6246	1.2526	1.1832	1.3523	0.8672	0.9537	1.1160	1.2970	0.9521	1.3719	0.9462	1.1257	1.3510	1.6437	1.1243	0.9964	0.7710	0.9347	0.9842	0.5705	1.0379	0.8559	0.9883	1.1546	0.8329	1.0117	1.3190	1.1575	1.0094	0.9363	1.2027	1.3459	1.0724	1.2519	1.1198	0.9142	0.6411	0.9775	0.7627
citramalate	4.1659	2.8410	1.6029	3.9127	1.2098	0.8086	0.1606	1.0000	0.2292	0.4237	0.5313	0.1858	0.2870	0.3912	1.5599	2.7846	1.9782	4.5164	2.5070	7.4853	0.1828	0.2501	0.5235	0.7378	2.4822	3.2277	1.2707	0.4864	1.0749	0.8910	0.5347	1.0565	1.7074	4.2870	1.2460	4.9253	1.7749	0.8918	0.1606	0.7452	0.5583	0.7666	0.2927	0.3003	4.1584	0.9251	2.1049	0.2766
citrate	55.7877	25.1174	12.3607	43.6535	0.4785	0.4303	0.1641	0.4609	0.3930	0.4201	0.2502	0.2064	0.3042	0.3666	1.4964	13.0766	17.1866	27.7928	12.6407	9.4063	0.1132	0.1692	0.0912	0.1890	9.6443	17.4812	1.2240	1.2619	0.9246	0.7777	0.5397	0.2629	1.6936	4.5619	0.9864	5.7247	10.2972	3.4533	0.3787	1.0136	1.0754	1.1213	1.2864	0.4455	0.3160	0.2001	1.1749	0.0972
cyano-alanine	14.4899	17.6364	3.3022	10.5476	0.4434	1.2816	0.5707	0.5388	28.1577	14.7352	24.4278	20.2103	21.1832	27.3756	30.0657	10.3037	2.6967	7.9336	1.1976	2.2056	0.4977	5.7733	0.2652	0.9137	0.9222	1.0778	0.6529	1.0969	0.6534	0.2548	0.4872	0.2653	0.5598	0.7531	0.6188	1.4141	0.5562	2.2967	1.0607	0.6527	0.4233	0.3618	0.9393	0.4095	0.2942	0.5017	3.9075	0.4452
cycloartenol	0.5866	0.7673	0.4121	0.3427	0.5531	0.4605	0.3103	1.0000	0.2497	0.2213	0.2213	0.2213	1.2004	0.4786	0.9834	1.7447	1.8513	0.8668	2.0227	1.2181	0.6720	0.8894	0.5496	0.7896	1.3743	1.4241	0.5486	1.2282	0.7606	1.0030	0.7193	1.4767	2.0238	1.9859	1.5375	1.3537	1.7001	1.5812	1.1069	1.3873	1.4094	0.8318	1.6139	0.9874	1.4577	1.0000	0.6405	1.3177
dehydroascorbate	3.4537	4.1800	1.3484	2.9958	0.9560	0.6948	0.1592	0.6172	0.5550	0.4672	0.8622	0.6229	0.5105	0.3807	1.2103	3.6121	4.7039	5.4103	2.5856	2.9255	0.3551	0.3423	0.4195	0.6792	2.3962	3.8955	1.0338	1.3470	0.8363	1.0440	0.6774	0.4152	1.5218	2.6827	1.3212	2.1955	3.4891	1.9092	0.3625	1.0949	0.5550	0.5294	0.9662	0.2597	1.8061	0.9390	2.0370	0.3808
diethanolamine	0.7779	1.5076	0.4957	2.0504	0.4268	0.4537	0.2457	1.3769	1.8109	1.1483	2.0590	3.4899	0.9183	1.3318	2.6834	7.3999	2.5881	1.9012	5.1297	2.5177	0.2145	1.1247	0.2581	0.7912	2.7063	1.8466	0.4268	1.3569	0.6602	0.2853	1.1924	1.5888	0.4534	3.3478	0.4627	2.9084	1.1333	1.0817	0.5212	0.3629	0.2286	0.3420	0.6900	0.3399	0.8074	0.2231	0.8076	0.3878
erythritol	2.1016	2.2782	1.0637	3.1645	0.6595	0.6428	0.3455	1.1229	1.7345	1.0177	2.8693	2.2386	1.1001	1.4195	2.9011	2.4866	1.3275	1.6320	2.0549	2.0146	0.2596	0.5125	0.5748	1.1015	1.7859	1.0703	0.9143	0.9363	0.2064	0.4389	0.5135	0.8289	0.5212	0.9199	0.6219	1.5312	1.2830	0.9823	0.4688	0.6119	0.3626	0.3954	0.6273	0.5552	1.3091	0.3195	3.0151	0.3986
erythronate*	3.7469	2.4837	1.4944	3.8005	0.7914	0.9855	0.4002	0.7981	1.0963	0.8657	1.9474	1.6583	0.6989	0.7040	1.4135	2.6478	2.7476	3.0743	2.6327	3.2107	0.5685	0.6500	0.5520	1.6716	2.0151	2.4137	0.9344	0.9341	0.4312	0.6564	0.9107	1.0656	0.8111	2.5150	0.6184	3.9040	2.2258	1.1429	0.6036	0.5659	0.4454	0.5019	0.6175	0.4534	5.8049	1.0145	6.1687	0.6772
ethanolamine	1.5583	1.4848	0.9957	2.9745	0.4306	0.4595	0.3636	1.0043	1.2608	0.9560	2.7766	2.7398	1.4772	1.0440	2.4641	2.6409	1.8909	1.4348	2.7461	1.9719	0.2090	0.5251	0.4738	0.7172	1.1115	1.2121	1.0237	1.2218	0.1908	0.1961	0.3820	0.4803	0.5640	1.0763	0.5677	2.3814	1.6468	1.1947	0.7271	0.7590	0.5358	0.3910	0.7844	0.6554	0.6264	0.3052	2.2312	0.2287
fructose	3.4052	2.4082	1.2770	7.0597	0.2609	0.5123	0.2493	0.4206	1.0279	0.8456	2.5710	1.9252	0.8084	0.9764	2.2115	2.0654	2.5127	2.9309	2.5908	4.1443	0.5472	0.7342	0.5961	4.9959	1.0270	1.4622	0.3961	1.1906	0.1272	0.2149	0.2854	0.2290	0.4090	1.2066	0.3453	3.0246	2.3226	1.4411	0.6188	0.3303	0.2407	0.2118	0.7698	0.2732	4.7163	1.0236	11.0199	0.8094
fructose-6-phosphate	4.1262	2.6280	3.5645	5.1051	0.2808	1.0446	0.2904	1.0000	1.7115	0.9554	1.9113	1.2419	1.1643	0.5113	2.9223	6.8231	5.6228	3.9354	8.4488	3.1767	0.2798	0.6925	0.3483	0.2285	2.2570	4.0407	0.8060	1.5899	0.2842	0.4518	0.2285	0.4998	0.8351	2.0917	0.2754	4.1810	3.5411	2.0604	0.4836	0.7638	0.5351	0.4064	0.3705	0.4574	0.6753	0.5207	1.1640	0.2538
fucosterol	0.9938	1.0337	0.3786	1.0530	0.6112	1.0062	0.6518	0.9402	0.7351	0.5610	0.9784	0.9596	0.9751	0.7334	0.9647	1.1738	1.5164	1.1282	1.2661	1.6023	0.9512	0.8827	0.6914	0.7463	1.1924	1.0928	1.3407	1.0230	0.4805	0.8240	0.7670	0.8245	1.6906	1.3767	1.3982	1.8776	1.6510	1.0523	1.0216	1.8771	1.5910	1.1279	1.5947	1.4608	0.7032	0.7313	0.9649	0.2318
fumarate	1.3388	1.4321	1.1341	2.3980	0.7788	0.7263	0.4419	0.6651	0.9053	0.4670	0.7415	0.8887	1.0716	0.6509	3.2185	4.7255	4.4002	6.3844	3.8843	4.6371	0.3331	0.4438	0.5935	1.1165	3.6782	4.2980	1.0991	1.5229	0.5796	0.6783	0.8737	0.8706	1.4426	2.9906	0.9450	8.4050	3.7481	2.4655	0.6479	1.0550	0.7357	0.7767	0.7874	0.4700	2.7841	0.9284	3.8667	0.5235
gamma-aminobutyrate (GABA)	6.1693	3.6073	2.6626	13.3404	0.4571	0.7438	0.0841	0.7637	1.6286	0.7981	4.9933	9.2108	1.6344	0.8880	3.5224	4.0419	2.0727	1.8006	3.8564	5.7281	0.2768	0.6105	0.4056	2.0148	1.1120	1.5757	0.9203	0.7190	0.1592	0.1846	0.3220	0.1590	0.7700	1.5062	0.6222	4.3886	1.9440	1.3180	0.3806	0.7999	0.4865	0.4174	1.0797	0.5045	1.6743	0.3969	6.8877	0.1015
gamma-tocopherol	1.2316	1.0000	0.5784	0.5784	1.0270	0.5784	0.5784	1.5932	0.5784	0.5784	0.5784	0.5784	0.5784	0.5784	0.5784	0.5784	0.5784	0.5784	2.0480	0.5784	0.5784	0.5784	0.5784	0.7528	0.5784	0.5784	0.5784	0.5784	0.5784	0.5784	0.5784	0.5784	0.6263	0.5784	0.8458	1.2120	0.5784	0.5784	0.5784	0.5784	0.5784	0.5784	0.5784	0.5784	0.5784	0.5784	1.0000	0.8450
glucose	4.7503	3.4950	1.9589	8.4527	0.3594	0.5175	0.3299	0.5454	1.0301	0.9699	2.6036	1.8015	0.6215	0.9157	2.2183	2.6063	3.0252	4.3866	2.9608	5.9951	0.7890	0.7772	0.5351	4.9088	1.4195	2.1977	0.4012	1.1169	0.2178	0.3639	0.4341	0.2480	0.5015	1.4319	0.3565	3.4488	2.8298	1.2699	0.6966	0.3526	0.3071	0.2408	0.8416	0.2525	3.7863	1.0982	9.9943	0.8831
glucose-6-phosphate (G6P)	8.0304	5.0966	8.9548	15.4707	0.1219	0.3309	0.1358	0.6961	1.4351	1.4778	3.2097	1.0492	0.5649	0.2977	4.2621	18.9551	10.8598	7.1577	17.1810	6.2658	0.0580	0.3569	0.0580	0.4756	3.4504	6.3581	0.5656	3.4579	0.0670	0.0580	0.3512	0.5334	0.5341	4.0283	0.1378	11.5094	6.7642	3.1617	0.7037	1.0000	0.3649	0.2425	0.5129	0.1165	0.3627	0.1645	2.4485	0.0580
glutamate	1.6931	2.1739	2.5230	4.2314	0.1730	0.2867	0.6054	0.8482	1.4295	1.3993	4.4465	2.0888	1.4201	1.6734	4.5958	5.2294	2.0953	2.3497	4.1877	3.6678	0.1160	0.4599	0.2284	1.0022	1.2310	1.9598	0.9184	1.5220	0.1590	0.1653	0.6117	0.9437	0.3715	0.8285	0.6140	3.1094	1.1715	1.3782	0.9978	0.9161	0.3636	0.2763	0.9005	0.9548	0.3854	0.2305	4.7358	0.0979
glutamine	20.7831	17.0425	11.8177	36.1142	0.2140	0.7802	0.7559	0.9253	26.3269	22.0250	84.0749	56.5529	11.9625	22.4619	43.1009	12.6642	1.6279	7.6483	1.7019	7.0267	0.4052	2.2248	0.1934	3.6470	1.0718	1.4364	0.4747	0.5951	0.1151	0.0658	0.2211	0.2019	0.4863	0.6544	1.0747	2.8046	0.3289	0.9282	0.6756	0.3849	0.0907	0.0786	0.5614	0.4101	2.6832	0.3163	8.9171	0.2625
glycerate	3.3683	1.9970	1.2752	2.4710	1.4519	2.1307	1.1940	0.5730	0.9482	1.0485	1.6832	1.5198	0.5583	0.6111	1.6894	1.9371	1.3173	1.9241	2.2188	3.7545	0.7536	0.3778	0.8060	4.1226	0.9515	1.1949	0.4761	0.4807	0.3958	0.5090	0.6118	0.6282	0.5213	1.9225	0.5625	2.1001	1.1012	0.7607	0.3758	0.3844	0.2500	0.3317	0.3226	0.3493	5.6728	1.1280	2.9078	0.4230
glycerol	1.4628	1.3278	0.8463	2.6785	0.4445	0.4904	0.5052	1.0317	1.0087	0.9913	2.4952	5.3713	1.0967	0.7735	2.1123	2.6102	2.0781	1.6274	3.0428	2.5054	0.2279	0.5366	0.6544	0.8866	1.1753	1.2243	1.0842	1.0522	0.2958	0.3235	0.7126	0.9683	0.8437	1.4448	0.7535	2.6116	1.5707	1.1460	0.8395	0.7981	0.6082	0.5418	0.8202	0.8790	1.4321	0.4268	2.2666	0.4686
glycerol 3-phosphate (G3P)	3.0949	1.5346	1.2907	2.6503	0.6210	0.8621	0.3922	0.8288	1.8973	1.4870	2.4953	1.2832	0.8107	0.6178	1.3697	2.5583	2.7161	1.8331	2.8918	1.1218	0.2924	0.6781	0.4428	0.5133	1.9672	2.1665	1.1408	1.4934	0.5221	0.8480	0.7403	0.8055	1.9580	1.9149	0.8704	3.8505	2.5651	1.1379	0.5812	1.0742	0.7785	0.6441	0.9258	0.4620	0.5926	0.7791	0.8463	0.3724
glycine	1.6049	3.0902	2.1030	6.9839	1.1576	1.4351	0.9794	0.4494	2.5918	5.1997	13.2420	11.8559	4.2766	1.7091	3.0023	0.8710	1.8937	0.8896	4.1149	23.6589	0.7286	0.9274	1.0206	1.7971	1.3333	0.8738	0.5769	1.0617	0.5733	0.6282	0.6699	0.9109	0.9832	1.0168	2.0980	0.9674	0.9412	0.8807	0.8255	0.5592	0.3350	0.2895	0.6947	0.7421	15.6833	0.2884	4.4724	0.4972
guanine	3.3864	2.5811	1.2352	6.6464	0.3133	0.5332	0.5596	0.3612	1.2927	0.9910	3.8438	6.0131	1.8155	1.2504	3.8008	4.9161	2.9499	2.4130	5.8669	3.6619	0.2299	0.4971	0.3797	0.9536	1.2325	1.7113	0.3859	1.3209	0.0988	0.1194	0.1008	0.1295	0.5094	1.0090	0.3906	3.0403	2.0835	1.4694	0.5853	0.5078	0.3790	0.3264	1.0464	0.2896	0.7652	0.2827	2.7591	0.1243
inositol 1-phosphate (I1P)	2.9397	2.0504	2.7497	2.2856	1.0963	0.4513	0.7493	0.9461	0.8791	0.7122	1.0030	1.2287	0.8606	1.0000	1.0713	3.8681	4.2360	1.9421	4.7424	2.5759	0.1592	0.7416	0.1592	0.6406	2.2923	2.4417	0.9970	1.7544	0.7032	0.6140	0.5383	0.1592	2.0702	2.5159	0.5551	3.2701	2.9193	2.2399	0.4626	0.4811	0.5372	0.5983	0.7350	0.4070	0.5780	0.9852	1.4046	0.1592
lysine	6.7983	6.0819	3.3280	11.3588	0.2051	0.9635	0.9180	1.0449	4.4010	4.3453	12.4628	13.1424	3.2411	2.8691	6.2823	5.5314	2.6289	2.6019	3.8073	3.9109	0.1605	0.6928	0.1925	1.4067	1.1320	1.6685	0.7625	0.7543	0.1050	0.1791	0.3590	0.5717	0.4365	0.7405	0.4137	2.8589	1.0365	1.1422	0.6595	0.4596	0.3685	0.2535	0.9551	0.6511	0.7161	0.2085	4.4613	0.1762
malate	4.7040	3.7057	2.5752	5.7119	1.0118	0.9882	0.5009	1.0636	0.7308	0.7775	0.9280	0.9289	0.5020	0.4765	1.7657	4.6421	2.7871	3.9184	3.4545	5.0827	0.4193	0.3483	0.8908	1.5307	2.1961	2.9667	0.9838	0.6360	0.7713	0.8631	1.0157	1.0070	1.0274	3.0108	0.9930	4.9527	3.5018	1.2656	0.4464	0.7472	0.3931	0.4910	0.4500	0.4179	3.4749	0.8788	3.8207	0.9608
mannitol	3.7613	2.4139	1.5941	10.8829	0.4311	0.6076	0.4732	0.6977	1.3862	1.0576	3.3465	2.5544	2.0677	0.8265	4.3356	5.6324	3.5619	3.5778	7.9908	4.7248	0.1843	0.8009	0.3525	0.7094	3.1981	2.9083	1.0164	2.6157	0.0733	0.5866	0.4251	0.8981	0.3100	1.1218	0.2299	3.7249	3.4516	1.3862	0.7763	0.6026	0.5976	0.3353	0.9836	0.3309	0.9424	0.4080	5.5114	0.4273
mannose-6-phosphate	5.3989	2.5039	1.8903	3.0428	0.1710	0.1625	0.1009	0.2463	1.3226	0.8970	0.7376	0.3221	0.2907	0.1009	0.9412	2.2331	3.1791	2.4996	2.2627	1.0588	0.1009	0.3514	0.1009	0.1009	1.6884	2.0493	0.1009	0.6019	0.1009	0.1009	0.1009	0.1009	0.4053	1.6292	0.1009	1.9697	2.0378	1.1030	0.1009	0.1009	0.2350	0.2387	0.1009	0.1009	0.1009	0.1812	0.8377	0.1009
methylphosphate	4.0463	2.4862	2.4200	6.5684	0.2232	0.5462	0.5845	0.8761	1.3625	1.0035	2.2056	3.3776	0.9965	1.0559	2.2417	4.8787	3.5340	2.2163	3.4353	3.5097	0.1872	0.5399	0.3799	0.9925	2.3338	2.3221	0.4367	1.7455	0.1321	0.1922	0.6068	0.8014	0.7723	1.3891	0.4164	3.7310	2.6360	1.3296	0.6170	0.8528	0.3647	0.3580	1.0075	0.2353	0.9078	0.2284	4.1022	0.0850
myo-inositol	4.2185	2.7506	1.1156	2.7699	0.7220	0.7187	0.2328	0.9453	0.7363	0.7785	1.0649	0.8261	0.4554	0.7562	1.3599	3.0060	3.6663	4.8336	2.7169	2.9493	0.5880	0.6964	0.4857	2.6440	2.0985	2.6750	0.8597	1.4342	0.8289	0.7407	0.6032	0.4243	1.4858	1.8967	0.9995	3.1748	2.7080	1.1711	0.8536	0.6811	0.5920	0.5112	0.7111	0.2645	5.7568	2.2026	14.0328	1.0005
N-acetylglucosamine	4.9154	2.9423	1.1476	4.4686	0.1748	0.5429	0.2102	0.3972	1.0963	0.9547	2.5859	1.2585	0.7269	0.5560	1.2179	3.3749	2.5038	2.8536	1.9501	1.7519	0.2046	0.1219	0.1219	0.8524	1.8086	2.0375	0.1219	0.3885	0.1219	0.2215	0.3275	0.1219	0.2835	0.1219	0.5307	1.7825	1.0574	1.0000	0.3670	0.2553	0.1219	0.1219	0.2184	0.1219	1.3564	0.1988	2.8125	0.1219
nicotianamine	10.1979	6.6397	3.2447	11.7900	0.1725	0.3419	0.0759	0.3389	1.1271	1.0000	1.0893	0.9107	0.5110	0.8113	2.7643	10.1728	6.9023	10.8067	7.9578	3.8928	0.0676	0.7650	0.0396	0.6882	4.9045	7.8274	0.2832	2.1606	0.0396	0.0396	0.0829	0.0396	1.0988	3.0138	0.4270	4.1425	4.3503	3.4120	1.2009	0.5068	0.3043	0.0859	0.5247	0.0773	0.6861	0.6574	7.4820	0.0837
nicotinamide	0.9789	0.6934	0.2457	0.9840	0.2457	0.2457	0.5275	0.7605	1.1684	1.0340	1.5577	2.0382	1.2177	1.3801	1.4976	1.6230	1.1482	1.0211	1.1432	1.0000	0.2457	0.3158	0.5473	0.6222	0.8881	0.8131	0.7252	0.8482	0.2457	0.2457	0.8008	1.3511	0.2746	0.4538	0.6458	1.3079	1.0464	1.3941	1.0090	1.0419	0.2486	0.3482	0.6608	1.5306	1.4790	0.2457	1.0279	0.2457
nicotinate	1.1745	1.1890	0.8586	1.6036	0.5583	0.6390	0.7600	0.6761	1.3552	1.1682	1.7414	2.0890	1.5452	1.0521	1.8091	1.9715	1.5103	1.4743	1.7074	1.8346	0.4171	0.8370	0.5808	1.1853	1.0763	1.1955	0.5998	1.5177	0.3675	0.3512	0.5224	0.5301	0.9479	0.8659	0.8324	2.0451	1.3449	1.4655	1.1332	0.8668	0.4917	0.5241	0.7761	0.7096	0.7098	0.5500	2.4254	0.4293
ornithine	3.0307	2.5071	3.1717	9.3016	0.2348	0.3383	0.3089	0.5270	1.9097	1.8368	7.1123	5.0355	1.1543	1.4715	3.7837	5.0160	2.0629	3.6065	6.9850	6.3161	0.2620	0.5909	0.5344	2.0469	1.3617	1.7964	0.5813	1.0054	0.1622	0.2030	0.3063	0.5111	0.3594	0.7594	0.5421	3.2900	1.7439	0.8457	0.6418	0.5537	0.2881	0.2633	0.9946	0.5106	1.3318	0.5048	6.6332	0.6605
orotidine	2.5727	2.0959	1.1484	6.5408	0.3160	0.2127	0.5602	0.6534	1.2456	1.5208	2.4603	3.7499	1.9481	1.0673	3.0385	3.1701	2.2479	1.4296	2.3653	2.8216	0.2079	0.4496	0.4159	1.1177	0.9335	0.8350	0.9774	0.6856	0.2408	0.3534	0.7121	0.7901	0.6951	1.2816	0.4595	1.0226	1.5189	1.4209	0.4865	0.6689	0.1603	0.3025	0.4244	0.1603	1.0665	0.2559	3.4156	0.1603
phenethylamine	2.7765	3.6463	1.0922	3.4238	0.7787	1.2467	0.6474	0.8949	2.2931	2.6312	6.6481	4.7717	3.2717	3.6092	3.1754	2.4334	1.5573	2.1094	1.9619	1.3143	1.0390	1.6096	0.9078	1.8576	0.5186	0.6298	0.2411	0.8790	0.2697	0.4243	0.3565	0.2389	0.4508	0.4649	0.5118	0.7324	0.9610	2.1712	1.5889	0.5736	0.6008	0.5363	1.2716	0.8606	0.5632	0.8025	2.9405	0.3869
phosphate	11.2057	5.0518	3.9172	8.1516	0.2055	0.5177	0.2489	0.3667	3.3066	2.1901	3.0044	1.7420	0.9541	1.0459	1.9933	6.4360	9.2781	4.9644	7.9246	1.8412	0.1592	0.4425	0.1278	0.2963	4.2863	6.8131	1.5373	1.5918	0.2066	0.2406	0.4627	0.4521	0.9422	3.1840	0.2643	6.5190	5.3089	1.5632	0.1691	0.2840	0.2179	0.2197	0.2844	0.1195	0.3205	0.2337	2.2725	0.0964
phytol	1.0059	1.2163	0.9242	1.5332	0.9850	1.5857	0.8880	1.6388	0.4245	0.3035	0.7436	0.8067	1.2149	0.7417	1.2000	2.2818	1.4618	1.7231	1.2199	1.7572	1.1845	1.6352	1.3011	1.5437	0.8945	1.8157	0.8117	0.7390	0.8485	0.7873	1.0068	0.9932	1.0786	0.7130	0.6158	1.0097	1.4884	0.9941	0.8456	0.7045	0.8358	0.7870	1.1361	0.6715	1.1107	0.6300	1.4564	0.7283
phytonadione (Vitamin K1)	0.9474	0.7988	0.4838	0.8135	0.4952	1.1876	0.4838	0.9071	0.4838	0.4838	1.2382	0.4838	1.3573	0.4838	0.4838	1.0898	1.6598	1.2116	0.9687	1.8148	0.8657	1.0526	0.8331	0.4838	1.0616	0.7919	0.4838	0.4838	0.4911	1.5351	1.1335	1.1378	1.6818	0.5056	0.9413	1.0326	1.6904	0.9243	1.0000	0.6998	0.8593	1.2185	1.1947	0.8854	2.2959	0.6714	2.2311	0.6134
pipecolate	3.9382	4.9308	1.6338	5.5287	0.0519	0.5155	0.2737	0.1600	2.6543	2.3484	3.9236	3.0287	2.6516	3.9872	3.3019	3.2056	2.8177	1.8285	2.6786	1.7022	0.1153	0.5469	0.0519	0.5114	0.9936	1.1541	0.0519	0.8463	0.0519	0.0519	0.0519	0.0519	0.4442	0.6608	0.2576	1.1537	1.4395	1.0000	0.6663	0.2816	0.4821	0.2130	0.4999	0.3424	0.7256	0.2763	4.5505	0.0519
putrescine	2.9227	2.1298	1.6021	5.9243	0.4164	0.6062	0.3750	0.2559	1.7399	1.5190	4.7635	3.3275	1.5378	1.2955	2.8074	2.6894	1.7735	2.4146	2.4068	2.7557	0.2739	0.7785	0.3749	1.2580	0.7865	1.0545	0.1769	1.1665	0.2005	0.2048	0.3740	0.6647	0.4165	1.4933	0.4361	2.2661	1.5790	1.3615	0.7403	0.4173	0.4773	0.3756	0.8335	0.4628	0.9455	0.3651	2.8314	0.2301
pyruvate	1.4316	1.1146	0.8925	2.2828	0.6083	0.6147	0.4553	0.7527	1.1368	0.8854	2.3548	2.1963	1.3293	0.8308	2.2890	2.6116	3.1937	2.4306	4.5212	4.1010	0.3318	0.5913	0.5246	1.3330	1.9213	2.0835	1.2822	1.0242	0.3472	0.5402	0.4768	0.9758	0.6039	1.4474	0.4742	2.9401	2.3666	1.7237	0.6645	0.7804	0.7617	0.6638	0.7948	0.8171	2.1401	0.5059	1.6976	0.5917
quinate	6.6163	3.4283	2.4367	8.3118	0.5238	0.6522	0.2736	0.3774	0.9215	1.0785	1.5416	1.1969	0.6179	1.3894	2.9915	4.9361	2.6779	4.5821	3.3774	3.7491	0.3908	0.3452	0.3940	2.4443	1.6956	2.8283	0.3688	1.1041	0.2873	0.4569	0.4698	0.3403	0.9077	2.4498	0.8406	4.1496	2.2155	1.4452	0.8959	0.6591	0.2590	0.2387	0.7989	0.4963	3.8522	0.8830	15.6123	0.4607
ribitol	0.9983	1.8128	0.5583	1.5635	1.0200	0.7269	0.3517	1.4566	1.0017	1.0471	1.8586	1.3788	0.5514	1.3967	1.2834	0.6801	0.9170	1.4901	1.0126	2.3332	0.3439	0.4444	0.5992	1.0000	1.2372	1.2230	1.3083	0.2939	0.5248	1.0765	0.8893	1.0394	0.5341	1.1795	0.4804	1.7620	1.3474	0.6913	0.3158	0.2598	0.3799	0.5302	0.2598	0.4545	3.1461	0.7824	1.9002	0.7980
ribose	4.8733	4.0069	2.5102	7.8366	0.4203	0.5368	0.3982	0.6458	1.1366	0.9721	3.1810	3.3687	1.1408	0.9161	3.2151	5.5411	3.9167	3.7200	6.2275	4.8070	0.1876	0.4435	0.3413	0.8420	1.8316	2.5171	0.9374	1.3304	0.2091	0.2651	0.3832	0.3878	0.8657	1.2685	0.8041	3.4684	2.6357	1.7268	0.7441	0.7858	0.3928	0.3180	1.0626	0.3369	1.0279	0.3975	4.3726	0.1833
ribulose	0.9262	0.2735	0.2735	1.4772	0.7419	0.2735	0.2735	0.2735	0.2735	0.2735	0.2735	0.5140	1.0000	0.2735	0.6048	1.0000	1.3580	0.3428	2.0042	0.9680	0.2735	0.2920	0.2735	1.2951	1.7126	1.5376	1.0440	0.9217	0.2735	1.1591	0.4188	1.5707	1.2575	1.8499	0.5373	1.1956	0.2735	0.2735	0.7982	1.1251	0.5299	0.5418	0.2735	0.2735	4.3083	0.2735	1.6099	0.7132
serine	4.9802	4.5003	2.6784	10.3806	0.2619	0.8668	0.6650	0.8441	3.7312	3.6776	8.2234	7.1272	2.0765	2.1226	4.1172	2.5381	1.4136	2.8155	1.8584	4.9276	0.6050	1.5953	0.4054	2.0210	1.0529	1.1827	0.8944	0.7361	0.1788	0.1813	0.4563	0.4592	0.4553	0.6738	0.6916	1.8081	0.5881	0.9667	0.8004	0.6968	0.4391	0.2856	0.8691	1.1056	1.0333	0.4841	7.5783	0.1896
shikimate	3.7475	2.6861	1.4143	4.8280	0.5723	0.5575	0.2572	0.6278	0.9453	0.7077	1.1699	1.1988	0.9734	1.3062	2.2737	3.1877	3.1771	3.7589	3.1005	3.7992	0.3587	0.7360	0.5796	1.2744	1.9933	2.8097	0.8301	1.3471	0.3585	0.5576	0.6895	0.6318	1.0266	1.8761	0.5884	3.6393	3.0807	2.2393	0.7029	0.6568	0.5174	0.3824	0.7999	0.4886	2.3861	0.8016	6.6573	0.6887
sorbitol	2.1876	1.9847	1.8640	4.4838	0.2740	0.4689	0.3338	0.5963	0.8522	0.4521	2.8143	2.6578	1.3033	1.0081	5.6281	5.6632	2.5315	4.7301	14.1871	8.4103	0.2505	0.5042	0.6850	0.9287	0.9919	1.7823	1.0713	1.6829	0.1425	0.1425	0.5252	0.1425	0.4205	1.1014	0.1618	4.3814	1.8615	1.5279	0.9249	0.9082	0.3379	0.3112	0.9069	0.3398	1.6000	0.5378	4.5298	0.3419
stigmasterol	0.9375	0.8465	0.3336	0.8871	1.0035	1.4217	0.6929	1.1483	0.8282	0.5356	1.0337	0.9398	1.1837	0.7495	0.8060	1.1026	1.4777	0.9413	1.2773	0.9349	1.2255	1.4709	1.6410	0.8864	1.0231	1.0389	1.0426	1.1648	0.4916	0.9965	0.8318	1.2696	0.9829	1.0495	0.7709	1.0845	1.5887	0.9842	0.9821	1.1491	1.3696	1.2258	1.3984	1.0179	0.9892	0.8132	0.9623	0.9779
succinate	4.1475	3.4951	2.1296	6.7570	0.2773	0.5670	0.3015	0.3815	1.2887	1.0632	2.3688	2.3511	1.7386	2.0222	4.7089	6.3222	4.4883	4.7683	4.6121	4.5548	0.3636	0.3592	0.3066	0.7667	1.8234	2.7456	0.5440	1.2333	0.3453	0.5431	0.4018	0.3751	0.7360	0.9368	0.6100	2.6178	2.0429	1.9049	0.5481	0.7188	0.5403	0.4185	1.6426	0.7040	0.6636	0.3658	2.6734	0.1665
threitol	1.1048	1.8998	0.5742	1.9176	0.5120	0.7545	0.3100	1.7305	1.0757	1.0246	1.1027	1.6097	1.0057	0.8222	2.1238	1.8194	1.0938	1.0593	2.2611	1.4777	0.2253	0.3922	0.2253	1.0345	1.0000	1.5657	0.9650	0.6142	0.2847	0.5688	0.8124	1.0000	0.6564	1.0597	0.6079	1.3677	1.7621	0.6309	0.4044	0.6237	0.4716	0.3787	0.3671	0.3289	1.8227	0.2253	2.1492	0.5038
threonate	6.1861	3.6990	2.1585	4.7682	0.1875	0.4303	0.2573	0.2870	1.2928	1.1538	1.8336	1.5232	0.7609	0.8419	2.0741	4.4267	4.3153	7.0764	3.9317	5.4587	0.2549	0.5649	0.1802	1.7777	2.3003	3.9996	0.4153	1.2204	0.2571	0.2894	0.2882	0.1585	0.8462	2.8659	0.6849	5.4586	3.8303	1.9018	0.6622	0.6244	0.4132	0.4750	0.7796	0.4294	2.5433	0.6638	8.7706	0.0822
trizma acetate	1.1463	1.4928	1.9231	4.8250	0.1895	0.4158	0.2025	0.3513	1.1033	2.3420	1.2354	1.4621	1.1789	0.6360	2.3491	4.5773	1.8818	2.1151	8.5346	7.6630	0.2039	0.9906	0.2494	0.7084	1.7749	1.4713	0.5128	0.7646	0.1392	0.6511	0.5588	0.6375	0.2715	0.7984	0.3120	1.5738	5.0027	1.0094	195.8557	0.1935	0.3769	0.2828	1.4538	0.2330	1.0631	0.3169	2.2521	0.3199
xylonate	3.5711	2.4362	1.1970	6.3169	0.2861	0.3576	0.3420	0.2671	1.0813	1.2477	2.8592	2.2008	0.9187	0.8879	1.3446	5.0345	3.1430	3.2985	6.0897	4.4816	0.2411	0.7233	0.4369	1.4963	1.3312	2.3770	0.4346	1.3701	0.1043	0.2159	0.2499	0.4640	0.3665	1.1997	0.6276	3.6992	2.2187	1.5651	0.8030	0.2023	0.4240	0.1339	0.5156	0.2315	1.7104	0.4712	6.1207	0.1332
xylose	3.4821	2.2712	1.4173	4.5187	0.4081	0.5885	0.3570	0.5407	1.1347	0.9513	1.6479	1.4732	0.7442	0.8069	1.6272	2.5821	2.3128	2.9797	2.5761	4.1419	0.4401	0.6462	0.4454	1.8673	1.6731	2.0375	0.9500	1.0500	0.3397	0.4181	0.5288	0.4281	0.7523	1.9882	0.7328	3.6826	2.6785	1.5719	0.7254	0.7745	0.4433	0.4302	0.7281	0.3983	3.6917	1.0487	5.7786	0.3769
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention index	quantified m/z	PubChem ID	KEGG ID
1,3-dihydroxyacetone	1349	306.1	670	C00184
1,6-anhydroglucose	1679.5	204.1	11412545
1-myristoylglycerol (1-monomyristin)	2052	343.2	79050
1-palmitoylglycerol (1-monopalmitin)	2119.5	371.3	14900
1-stearoylglycerol (1-monostearin)	2186.6	399.4	24699	D01947
2-aminoadipate	1686.5	260.1	469	C00956
2-aminobutyrate	1215.7	130		C02261
2-hydroxyglutarate	1576	247	43	C02630
2-linoleoylglycerol (2-monolinolein)	2169	408.3	5365676
2-palmitoylglycerol (2-monopalmitin)	2108	129	123409
2-stearoylglycerol (2-monostearin)	2178	341.3	79075
3-deoxyoctulosonate	1942	373.2	4636210
5-aminovalerate	1620.8	174		C00431
alanine	1147.6	115.9	5950	C00041
allantoin	1809.8	518.3	204	C02350
alpha-ketoglutarate	1779	419.1	51	C00026
alpha-tocopherol	2305.4	502.5	14985	C02477
arabinose	1631.6	217	66308	C00216
arabitol	1687.5	307.1	94154	C00474
arginine	1608.5	142	232	C00062
ascorbate (Vitamin C)	1850.1	332.1		C00072
asparagine	1617.5	188	6267	C00152
aspartate	1529.7	232	5960	C00049
beta-alanine	1451.8	174	239	C00099
beta-hydroxypyruvate	1425.1	221	964	C00168
beta-sitosterol	2380.8	357.4	222284	C01753
caffeate	1949.9	396.2	689043	C01197
campesterol	2353	343.4	173183	C01789
citramalate	1490.7	247	1081	C00815
citrate	1763.4	273.1	311	C00158
cyano-alanine	1402	140.9	13538	C02512
cycloartenol	2407	365.4	92110	C01902
dehydroascorbate	1800	245.1	835	C05422
diethanolamine	1457.1	218		C06772
erythritol	1517.5	217		C00503
erythronate*	1546.9	292.1	2781043
ethanolamine	1304	174.1		C00189
fructose	1758	217	5984	C00095
fructose-6-phosphate	1994.9	315.1		C05345
fucosterol	2380.1	386.4	5281328	C08817
fumarate	1382.1	245		C00122
gamma-aminobutyrate (GABA)	1539.7	304.1		C00334
gamma-tocopherol	2264	223.1	14986	C02483
glucose	1866.8	217.1	79025	C00031
glucose-6-phosphate (G6P)	2042.7	387.2		C00668
glutamate	1611.9	246	611	C00025
glutamine	1698.4	227.1	5961	C00064
glycerate	1360.7	189	752	C00258
glycerol	1311	205	753	C00116
glycerol 3-phosphate (G3P)	1719.7	357.1	754	C00093
glycine	1166	101.9		C00037
guanine	1942.3	352.1	764	C00242
inositol 1-phosphate (I1P)	2057.8	318.1		C04006
lysine	1836.7	317.2	5962	C00047
malate	1502	233	525	C00149
mannitol	1839	319.1	6251	C00392
mannose-6-phosphate	2035.9	387.2		C00275
methylphosphate	1221	241	13130
myo-inositol	1924.9	217
N-acetylglucosamine	1903.3	245	24139
nicotianamine	2121.4	186	9882882
nicotinamide	1493.7	151	936
nicotinate	1334.1	180	938
ornithine	1763.8	142	6262
orotidine	1550.7	245	92751
phenethylamine	1575	174
phosphate	1307.7	298.9	1061
phytol	1964.7	143.1	5280435
phytonadione (Vitamin K1)	2425	596.5	5284607
pipecolate	1396.1	156	849
putrescine	1705.8	174
pyruvate	1130.6	217	107735
quinate	1793	345.1
ribitol	1692.4	217
ribose	1639.2	204	5311110
ribulose	1662	306.1	79021
serine	1389.1	204
shikimate	1758.1	204	8742
sorbitol	1843	319.1	107428
stigmasterol	2359	255.3	5280794
succinate	1348	247	1110
threitol	1513	217.1	169019
threonate	1560.7	292.1	151152
trizma acetate	1525	306.2
xylonate	1722	292	6602431
xylose	1723.9	204	95259
METABOLITES_END
#END