#METABOLOMICS WORKBENCH amitch_20151203_9082941_mwtab.txt DATATRACK_ID:445 efahy_20151227_074900 STUDY_ID:ST000289 ANALYSIS_ID:AN000461 PROJECT_ID:PR000231
VERSION             	1
CREATED_ON             	December 27, 2015, 7:49 am
#PROJECT
PR:PROJECT_TITLE                 	Climate Change and Starch Yield in Maize
PR:PROJECT_TYPE                  	MS study
PR:PROJECT_SUMMARY               	Comparison of unaltered inbred maize endosperm metabolite pools with
PR:PROJECT_SUMMARY               	corresponding tissues from the same time in development but from plants lacking
PR:PROJECT_SUMMARY               	both PDK1 and PDK2
PR:INSTITUTE                     	Iowa State University
PR:DEPARTMENT                    	Biochemistry, Biophysics, and Mol. Biol.
PR:LABORATORY                    	Myers/Hennen-Bierwagen
PR:LAST_NAME                     	Hennen-Bierwagen
PR:FIRST_NAME                    	Tracie
PR:ADDRESS                       	2154 Mol. Biol. Blg, ISU, Ames, IA
PR:EMAIL                         	tabier@iastate.edu
PR:PHONE                         	515-294-9548
PR:FUNDING_SOURCE                	USDA
#STUDY
ST:STUDY_TITLE                   	PPDK RNAi effects in endosperm metabolite pools
ST:STUDY_SUMMARY                 	Maize plants were transformed with endosperm-specific PPDK RNAi knockout
ST:STUDY_SUMMARY                 	constructs to alter starch/protein ratios. Metabolite pool comparisons will be
ST:STUDY_SUMMARY                 	examined from sibling kernels harvested from segregating ears.
ST:INSTITUTE                     	University of Florida
ST:DEPARTMENT                    	SECIM
ST:LABORATORY                    	Stewart
ST:LAST_NAME                     	Stewart
ST:FIRST_NAME                    	Jon D.
ST:ADDRESS                       	102 Leigh Hall
ST:EMAIL                         	jds2@chem.ufl.edu
ST:PHONE                         	352-846-0743
ST:NUM_GROUPS                    	2
ST:TOTAL_SUBJECTS                	6
#SUBJECT
SU:SUBJECT_TYPE                  	Plant
SU:SUBJECT_SPECIES               	Zea mays
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	Stewart7kDPDKRNAi_#1_tube_1019	Stewart_27kDPDKRNAi_#1_tube_1019_1	Tissue:mutant	
SUBJECT_SAMPLE_FACTORS           	Stewart7kDPDKRNAi_#1_tube_1019	Stewart_27kDPDKRNAi_#1_tube_1019_2	Tissue:mutant	
SUBJECT_SAMPLE_FACTORS           	Stewart7kDPDKRNAi_#1_tube_604	Stewart_27kDPDKRNAi_#1_tube_604_1	Tissue:mutant	
SUBJECT_SAMPLE_FACTORS           	Stewart7kDPDKRNAi_#1_tube_604	Stewart_27kDPDKRNAi_#1_tube_604_2	Tissue:mutant	
SUBJECT_SAMPLE_FACTORS           	Stewart7kDPDKRNAi_#33_tube_1515	Stewart_27kDPDKRNAi_#33_tube_1515_1	Tissue:mutant	
SUBJECT_SAMPLE_FACTORS           	Stewart7kDPDKRNAi_#33_tube_1515	Stewart_27kDPDKRNAi_#33_tube_1515_2	Tissue:mutant	
SUBJECT_SAMPLE_FACTORS           	Stewart_WT_tube_1019	Stewart_WT_tube_1019_1	Tissue:control	
SUBJECT_SAMPLE_FACTORS           	Stewart_WT_tube_1019	Stewart_WT_tube_1019_2	Tissue:control	
SUBJECT_SAMPLE_FACTORS           	Stewart_WT_tube_1515	Stewart_WT_tube_1515_1	Tissue:control	
SUBJECT_SAMPLE_FACTORS           	Stewart_WT_tube_1515	Stewart_WT_tube_1515_2	Tissue:control	
SUBJECT_SAMPLE_FACTORS           	Stewart_WT_tube_604	Stewart_WT_tube_604_1	Tissue:control	
SUBJECT_SAMPLE_FACTORS           	Stewart_WT_tube_604	Stewart_WT_tube_604_2	Tissue:control	
#COLLECTION
CO:COLLECTION_SUMMARY            	n/a
CO:SAMPLE_TYPE                   	maize starchy endosperm
CO:COLLECTION_METHOD             	manual removal from maize ear
CO:COLLECTION_LOCATION           	Iowa State University
CO:STORAGE_CONDITIONS            	ear frozen in liquid N2, kernels removed while frozen, and maintained at -80C
#TREATMENT
TR:TREATMENT_SUMMARY             	n/a
TR:PLANT_GROWTH_LOCATION         	Woodruff Farm, Story Co., Ames, IA
TR:PLANT_PLOT_DESIGN             	10 plants/row; random row placement over 0.5 acres
TR:PLANT_LIGHT_PERIOD            	natural sunlight and day length, summer 2014
TR:PLANT_ESTAB_DATE              	May 2014
TR:PLANT_HARVEST_DATE            	Each ear is segregating both mutant and wild type kernels, thus the harvest and
TR:PLANT_HARVEST_DATE            	freezing for the controls is the exact same as the mutant sibling kernels from
TR:PLANT_HARVEST_DATE            	the same ear.
TR:PLANT_GROWTH_STAGE            	20 days after pollination
TR:PLANT_METAB_QUENCH_METHOD     	flash frozen in liquid N2, maintained at -80C
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	n/a
SP:SAMPLEPREP_PROTOCOL_FILENAME  	Plant_Tissue.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Scientific-Dionex Ultimate 3000
CH:COLUMN_NAME                   	ACE Excel 2 C18-PFP (100 x 2.1mm, 2um)
CH:METHODS_FILENAME              	Instrument Parameters.pdf
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_NAME               	Thermo Scientific- Q Exactive
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Peak area
MS_METABOLITE_DATA_START
Samples	Stewart_WT_tube_604_2	Stewart_27kDPDKRNAi_#1_tube_604_2	Stewart_27kDPDKRNAi_#1_tube_604_1	Stewart_WT_tube_1515_1	Stewart_WT_tube_1019_1	Stewart_WT_tube_1019_2	Stewart_27kDPDKRNAi_#1_tube_1019_1	Stewart_27kDPDKRNAi_#1_tube_1019_2	Stewart_27kDPDKRNAi_#33_tube_1515_1	Stewart_27kDPDKRNAi_#33_tube_1515_2	Stewart_WT_tube_604_1	Stewart_WT_tube_1515_2
Factors	Tissue:control	Tissue:mutant	Tissue:mutant	Tissue:control	Tissue:control	Tissue:control	Tissue:mutant	Tissue:mutant	Tissue:mutant	Tissue:mutant	Tissue:control	Tissue:control
2,5-DIHYDROXYBENZOATE	5.23E+05	6.25E+05	6.75E+05	5.12E+05	4.17E+04	2.87E+05	3.57E+05	4.32E+05	6.77E+05	7.23E+05	8.12E+05	4.27E+05
3-(2-HYDROXYPHENYL)PROPANOATE	4.88E+05	4.72E+05	1.75E+05	4.8E+05	7.46E+05	1.34E+06	1.75E+05	2.68E+05	4E+05	2.53E+05	5.22E+05	3.49E+05
3,4-DIHYDROXYPHENYLACETATE	1.72E+06	1.72E+06	1.78E+06	3.85E+06	1.73E+06	2.07E+06	1.88E+06	2.32E+06	3.47E+06	3.5E+06	1.79E+06	3.57E+06
3'-CMP	2.53E+05	2.98E+04	1.22E+05	6.09E+03	1.12E+03	0	908	0	1.37E+04	8.6E+03	2.9E+05	2.49E+04
3-METHYL-2-OXOVALERIC ACID	8.65E+05	1.03E+06	7.36E+05	1.79E+06	1.99E+06	2.01E+06	2.74E+06	2.72E+06	2.05E+06	2.68E+06	8.91E+05	1.94E+06
4-METHYL-2-OXO-PENTANOIC ACID	1.31E+06	1.55E+06	1.15E+06	2.39E+06	2.48E+06	2.73E+06	4.06E+06	3.98E+06	2.79E+06	3.64E+06	1.39E+06	2.54E+06
5-OXO-L-PROLINE	2.35E+07	2.77E+07	2.98E+07	1.77E+07	9.74E+06	5.51E+06	1.67E+07	2.24E+07	2.56E+07	2.74E+07	2.52E+07	1.78E+07
6-PHOSPHOGLUCONIC ACID	2.8E+06	4.09E+06	4.47E+06	2.99E+07	3.63E+06	4.86E+06	8.2E+06	7.78E+06	1.21E+07	1.61E+06	4.15E+06	2.41E+06
ADENINE	3.04E+07	3.05E+07	3.2E+07	2.05E+07	1.05E+07	9.6E+06	1.07E+07	1.15E+07	2.19E+07	1.98E+07	3.32E+07	2.09E+07
ADENOSINE	6.72E+06	8.91E+06	9.92E+06	4.46E+06	1.64E+06	1.84E+06	2.53E+06	2.26E+06	6.73E+06	6.56E+06	9.54E+06	4.3E+06
ADENOSINE 5'-MONOPHOSPHATE	3.71E+07	6.29E+07	7.35E+07	8.65E+07	7.46E+07	7.94E+07	1.01E+08	1.24E+08	9.82E+07	1.01E+08	5.07E+07	7.64E+07
ADP_1	5.51E+04	1.68E+05	1.7E+04	2.88E+06	5.99E+06	9.55E+06	1.56E+07	1.98E+07	4.93E+06	5.25E+06	3.36E+04	2.97E+06
ADP_2	1.17E+04	1.71E+04	1.05E+04	1.5E+06	3.27E+06	5.21E+06	2.35E+07	3.06E+07	2.58E+06	2.81E+06	3.59E+03	1.33E+06
ALDOPENTOSE	2.18E+07	2.4E+07	2.37E+07	2.14E+07	1.41E+07	1.64E+07	2.21E+07	2.29E+07	2.24E+07	2.38E+07	2.32E+07	2E+07
ALPHA-KETOGLUTARIC ACID	1.41E+07	1.64E+07	1.94E+07	8.83E+06	5.07E+06	5.96E+06	1.77E+07	1.74E+07	1.18E+07	1.31E+07	1.57E+07	8.46E+06
ASPARAGINE	4.94E+06	6.84E+06	7.62E+06	2.51E+07	1.36E+07	1.51E+07	1.99E+07	2.11E+07	3.14E+07	3.59E+07	5.91E+06	2.63E+07
ASPARTATE	3.64E+08	3.19E+08	3.35E+08	3.4E+08	3.76E+08	4.51E+08	2.07E+08	2.34E+08	3.11E+08	2.75E+08	3.33E+08	3.09E+08
C12H22O11-DISACCHARIDE-(6C/6C; GLC-GLC/GLC-FRC/GAL-GLC)	5.02E+08	5.47E+08	5.76E+08	3.65E+08	3.9E+08	3.87E+08	4.57E+08	4.78E+08	3.62E+08	3.53E+08	5.27E+08	3.65E+08
C6H12O6-HEXOSE/KETOSE/INOSITOL	4.61E+08	5.37E+08	4.77E+08	3.15E+08	3.43E+08	4.31E+08	5.55E+08	5.69E+08	3.25E+08	3.43E+08	5.04E+08	2.82E+08
CITRATE	1.43E+08	3.29E+08	4.33E+08	1.36E+09	1.21E+09	1.28E+09	1.24E+09	1.49E+09	1.47E+09	1.17E+09	2.63E+08	1.34E+09
CITRIC ACID-13C6	1.63E+07	1.74E+07	1.9E+07	1.78E+07	1.75E+07	1.1E+07	1.23E+07	1.01E+03	1.76E+07	2.6E+07	1.71E+07	1.79E+07
CMP	2.73E+06	3.51E+06	4.09E+06	2.97E+06	2.64E+06	2.83E+06	3.17E+06	3.68E+06	3.13E+06	3.12E+06	3.02E+06	2.87E+06
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID	3.48E+07	3.25E+07	3.04E+07	1.86E+07	1.93E+07	2.31E+07	2.16E+07	2.2E+07	2.14E+07	1.99E+07	3.6E+07	1.7E+07
DIHYDROXYACETONE PHOSPHATE	7.87E+04	1.49E+05	1.18E+05	2.1E+05	1.76E+05	8.78E+05	3.67E+06	4.52E+06	1.78E+06	1.95E+06	8.09E+04	8.56E+05
DISACCHARIDE (6C/6C)	4.42E+07	4.83E+07	4.82E+07	3.35E+07	4.14E+07	4.15E+07	5.28E+07	5.19E+07	3.4E+07	3.38E+07	4.71E+07	3.24E+07
D-RIBOSE 5-PHOSPHATE/RIBULOSE 5-PHOSPHATE	1.33E+07	1.53E+07	1.4E+07	2.28E+07	1.98E+07	2.26E+07	2.97E+07	2.97E+07	2.83E+07	3.41E+07	1.43E+07	2.06E+07
D-SACCHARIC ACID	1.79E+07	2.11E+07	1.87E+07	1.93E+07	1.14E+07	1.67E+07	1.8E+07	1.48E+07	1.86E+07	2.12E+07	1.94E+07	1.67E+07
Erythrose 4-Phosphate	1.07E+06	4.01E+05	1.16E+06	1.91E+06	2.49E+06	3.17E+06	2.9E+06	3.26E+06	2.11E+06	2.28E+06	3.57E+05	1.85E+06
Fumaric Acid	6.96E+07	5.62E+07	5.36E+07	6.06E+07	3.14E+07	3.25E+07	2.23E+07	2.32E+07	6.45E+07	6.22E+07	6.51E+07	6.57E+07
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE	1.72E+08	1.81E+08	1.6E+08	9.74E+07	8.26E+07	9.6E+07	1.03E+08	9.92E+07	1.06E+08	1.06E+08	1.84E+08	9.03E+07
Glucose 1-Phosphate	7.36E+07	1.13E+08	1.17E+08	1.59E+08	1.08E+08	1.31E+08	2.62E+08	2.62E+08	2.39E+08	2.44E+08	1.03E+08	1.57E+08
GLUCOSE/FRUCTOSE [M+Cl]-	1.07E+08	1.25E+08	1.07E+08	7.16E+07	1.13E+08	1.37E+08	1.92E+08	1.85E+08	7.49E+07	8.43E+07	1.26E+08	6.07E+07
GLUTARATE	6.57E+06	4.59E+06	6E+06	8.28E+06	5.93E+06	5.68E+06	5.95E+06	6.79E+06	8.18E+06	8.4E+06	5.88E+06	7.57E+06
GLUTATHIONE	2.86E+07	3.76E+07	4.14E+07	1.14E+08	6.64E+07	8.79E+07	1.36E+08	1.68E+08	1.5E+08	1.51E+08	3.6E+07	1.04E+08
Glyceraldehyde	1.26E+08	1.4E+08	1.4E+08	8.88E+07	8.79E+07	1.01E+08	1.43E+08	1.53E+08	9.29E+07	9.56E+07	1.37E+08	8.11E+07
GLYCERIC ACID	3.06E+07	2.84E+07	2.83E+07	1.12E+07	9.11E+06	1.12E+07	1.15E+07	1.24E+07	1.06E+07	1.07E+07	3.35E+07	9.28E+06
GLYCEROL 2-PHOSPHATE/SN-GLYCEROL 3-PHOSPHATE	4.46E+07	5.82E+07	5.55E+07	3.26E+07	2.71E+07	3.72E+07	3.98E+07	3.88E+07	3.67E+07	3.72E+07	5.22E+07	3.33E+07
GLYCOLATE	1.12E+07	1.16E+07	1.22E+07	7.95E+06	7.69E+06	6.35E+06	8.12E+06	7.84E+06	7.67E+06	7.59E+06	1.15E+07	7.56E+06
Guanosine	9.62E+06	9.03E+06	1.1E+07	5.74E+06	4.22E+06	5.78E+06	4.74E+06	4.51E+06	7.01E+06	6.66E+06	1.11E+07	5.85E+06
GUANOSINE 5'-MONOPHOSPHATE	4.28E+06	5.29E+06	5.95E+06	8.19E+06	7.74E+06	8.78E+06	9.17E+06	1.13E+07	8.01E+06	9.22E+06	5.13E+06	7.33E+06
HEXOSE ALCOHOL	4.45E+08	7E+08	7.37E+08	3.87E+08	3.07E+08	3.88E+08	5.57E+08	6.59E+08	5.31E+08	4.76E+08	5.97E+08	3.64E+08
Inosine	3.79E+06	3.71E+06	3.66E+06	3.02E+06	2.91E+06	2.94E+06	3.71E+06	3.46E+06	3.2E+06	3.22E+06	3.93E+06	3.09E+06
INOSINE	3.49E+05	4.63E+05	6E+05	3.77E+05	1.68E+04	4.2E+04	4.58E+05	2.42E+05	5.47E+05	6.99E+05	4.43E+05	3.68E+05
L-2-PHOSPHOGLYCERIC ACID	4.32E+07	9.16E+07	7.78E+07	1.66E+08	2.24E+08	2.66E+08	5.49E+08	5.72E+08	2.33E+08	2.78E+08	7.79E+07	1.54E+08
L-GLUTAMINE	5.38E+07	7.8E+07	6.93E+07	8.3E+07	8.97E+07	9.54E+07	1.18E+08	1.36E+08	1.03E+08	1.2E+08	5.97E+07	8.55E+07
Linoleic Acid (18:2)	1.7E+08	1.52E+08	1.31E+08	1.78E+07	4.29E+06	1.07E+07	6.14E+06	3.32E+06	1.51E+07	1.25E+07	1.89E+08	1.98E+07
L-METHIONINE	1.73E+07	1.95E+07	2.13E+07	1.66E+07	2.06E+07	2.33E+07	2.11E+07	2.66E+07	2.25E+07	2.24E+07	1.8E+07	1.7E+07
L-TYROSINE	2.44E+07	2.78E+07	3.6E+07	2.11E+07	3.63E+07	3.9E+07	4.63E+07	6.15E+07	2.69E+07	2.63E+07	2.83E+07	2.09E+07
MALATE	2E+09	1.78E+09	1.79E+09	2.62E+09	1.9E+09	2.05E+09	1.62E+09	1.77E+09	2.7E+09	2.57E+09	1.89E+09	2.57E+09
MALONATE	1.61E+06	4.08E+06	5.44E+06	1.72E+06	1.62E+06	1.36E+06	1.98E+06	4.65E+06	1.69E+06	1.41E+06	4.97E+06	1.38E+06
Mono-(2-Ethylhexyl) Phthalate	2.62E+06	2.56E+06	2.92E+06	2.73E+06	2.43E+06	2.28E+06	2.57E+06	2.71E+06	2.79E+06	2.7E+06	2.73E+06	2.69E+06
Mono-(2-Ethylhexyl) Phthalate Dimer	3.58E+07	3.39E+07	3.45E+07	2.72E+07	2.66E+07	3.23E+07	2.63E+07	2.81E+07	2.34E+07	2.35E+07	3.76E+07	2.55E+07
N-ACETYL-DL-GLUTAMIC ACID	2.08E+06	3.51E+06	4.06E+06	6.34E+04	3.24E+05	4.75E+05	4.49E+06	3.5E+06	9.8E+04	4.3E+04	3.09E+06	4.05E+04
NALPHA-ACETYL-L-LYSINE	6.3E+05	6.1E+05	7.81E+05	2.03E+06	3.24E+06	3.17E+06	1.7E+06	2.85E+06	1.7E+06	1.63E+06	7.78E+05	1.92E+06
NICOTINATE	6.38E+06	5.86E+06	7.61E+06	2.08E+06	8.38E+05	1.05E+06	1.17E+06	1.41E+06	4.34E+06	5.36E+06	6.97E+06	2.34E+06
N-METHYL-D-ASPARTIC ACID	1.02E+09	1.41E+09	1.37E+09	5.32E+08	6.57E+08	7.94E+08	1.21E+09	1.32E+09	7.65E+08	7.75E+08	1.23E+09	5.35E+08
N-METHYL-L-GLUTAMATE	3.15E+05	1.17E+05	3.18E+05	3.96E+06	1.78E+06	2.14E+06	1.88E+06	2.17E+06	3.81E+06	3.99E+06	3.04E+05	3.58E+06
Proline	1.39E+06	2.37E+06	2.93E+06	5.35E+05	7.38E+05	1.2E+06	3.01E+06	3.48E+06	9.67E+05	1.21E+06	2.56E+06	5.44E+05
QUINATE	1.27E+07	1.26E+07	8.81E+06	1.24E+07	9.08E+06	1.04E+07	7.76E+06	6.84E+06	1.04E+07	1.04E+07	1.19E+07	1.16E+07
Salicylic Acid-D4	3.35E+06	3.24E+06	3.7E+06	3.64E+06	3.58E+06	2.29E+06	2.56E+06	475	3.44E+06	4.94E+06	3.38E+06	3.56E+06
SARCOSINE/BETA-ALANINE	1.47E+07	2.55E+07	2.69E+07	8.3E+06	1.17E+07	1.45E+07	2.05E+07	2.53E+07	1.18E+07	1.04E+07	2.07E+07	7.61E+06
SUCCINATE	6.89E+08	7.02E+08	7.55E+08	6.59E+08	4.9E+08	5.37E+08	4.62E+08	5.58E+08	7.02E+08	6.5E+08	7.2E+08	6.6E+08
SUCCINIC ACID-13C6	3.09E+06	2.99E+06	3.22E+06	3.39E+06	3.48E+06	2.11E+06	2.38E+06	9.64E+04	3.38E+06	5.1E+06	3.01E+06	3.57E+06
THREONINE/HOMOSERINE	4.14E+07	5.16E+07	5.46E+07	3.35E+07	4.06E+07	4.45E+07	4.12E+07	4.74E+07	4.39E+07	4.34E+07	4.58E+07	3.09E+07
TRANS-ACONITATE	1.07E+07	1.42E+07	1.51E+07	7E+06	1.22E+07	1.71E+07	1.73E+07	1.85E+07	9.56E+06	8.35E+06	1.43E+07	6.51E+06
Tryptophan	1.69E+06	2.12E+06	2.24E+06	2.71E+06	2.1E+06	3.01E+06	2.49E+06	2.91E+06	4.27E+06	4.12E+06	2.01E+06	2.7E+06
UDP	5.26E+03	2.96E+03	5.7E+03	3.71E+06	5.18E+06	6.42E+06	1.34E+07	1.89E+07	5.29E+06	5E+06	2.91E+03	2.97E+06
URACIL	1.71E+07	1.42E+07	1.39E+07	4.13E+06	3.13E+06	2.65E+06	3.77E+06	2.89E+06	5.8E+06	4.15E+06	1.55E+07	5.41E+06
URATE	1.85E+06	6.27E+06	4.57E+06	1.87E+07	8.77E+05	2.86E+06	4.6E+06	7.19E+06	2.11E+07	1.89E+07	3.36E+06	1.73E+07
URIDINE	1.55E+08	1.45E+08	1.69E+08	5.84E+07	2.31E+07	2.43E+07	3.25E+07	3.14E+07	7.99E+07	7.78E+07	1.72E+08	5.73E+07
URIDINE-5-MONOPHOSPHATE	1.56E+08	2.03E+08	2.15E+08	2.54E+08	2.31E+08	2.46E+08	2.52E+08	2.98E+08	2.74E+08	2.84E+08	1.77E+08	2.44E+08
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Retention Index	PubChem CID	mass spectrum
2,5-DIHYDROXYBENZOATE	7.48	3469	153.0188
3-(2-HYDROXYPHENYL)PROPANOATE	8.73	873	165.0553
3,4-DIHYDROXYPHENYLACETATE	7.04	547	167.0329
3'-CMP	1.60	6131	322.0446
3-METHYL-2-OXOVALERIC ACID	6.71	47	129.0558
4-METHYL-2-OXO-PENTANOIC ACID	7.31	70	129.0558
5-OXO-L-PROLINE	1.81	7405	128.0350
6-PHOSPHOGLUCONIC ACID	0.78	91493	275.0182
ADENINE	1.50	190	134.0470
ADENOSINE	5.67	60961	266.0897
ADENOSINE 5'-MONOPHOSPHATE	1.69	6083	346.0545
ADP_1	1.13	6022	426.0223
ADP_2	0.84	6022	426.0217
ALDOPENTOSE	0.75	NOT Found in Database	149.0451
ALPHA-KETOGLUTARIC ACID	1.30	51	145.0143
ASPARAGINE	0.70	6267	131.0461
ASPARTATE	0.72	83887	132.0299
C12H22O11-DISACCHARIDE-(6C/6C; GLC-GLC/GLC-FRC/GAL-GLC)	0.79	NOT Found in Database	341.1074
C6H12O6-HEXOSE/KETOSE/INOSITOL	0.74	NOT Found in Database	179.0558
CITRATE	1.95	311	191.0194
CITRIC ACID-13C6	1.95	16217547	197.0399
CMP	1.11	6131	322.0446
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID	0.72	NOT Found in Database	193.0346
DIHYDROXYACETONE PHOSPHATE	0.74	668	168.9906
DISACCHARIDE (6C/6C)	0.80	NOT Found in Database	377.0848
D-RIBOSE 5-PHOSPHATE/RIBULOSE 5-PHOSPHATE	0.73	NOT Found in Database	229.0119
D-SACCHARIC ACID	0.72	33037	209.0301
Erythrose 4-Phosphate	0.74	122357	199.0010
Fumaric Acid	2.07	444972	115.0035
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE	0.73	NOT Found in Database	195.0509
Glucose 1-Phosphate	0.73	439165	259.0227
GLUCOSE/FRUCTOSE [M+Cl]-	0.73	NOT Found in Database	215.0326
GLUTARATE	4.68	743	131.0348
GLUTATHIONE	1.62	124886	306.0769
Glyceraldehyde	0.74	751	89.0238
GLYCERIC ACID	0.80	439194	105.0188
GLYCEROL 2-PHOSPHATE/SN-GLYCEROL 3-PHOSPHATE	0.73	NOT Found in Database	171.0059
GLYCOLATE	0.83	757	75.0080
Guanosine	6.23	6802	282.0844
GUANOSINE 5'-MONOPHOSPHATE	1.99	6804	362.0517
HEXOSE ALCOHOL	0.73	NOT Found in Database	181.0714
Inosine	0.80	6021	267.0721
INOSINE	6.11	6021	267.0723
L-2-PHOSPHOGLYCERIC ACID	0.73	439278	184.9849
L-GLUTAMINE	0.72	5961	145.0615
Linoleic Acid (18:2)	16.23	5280450	279.2328
L-METHIONINE	1.43	6137	148.0439
L-TYROSINE	3.39	6057	180.0668
MALATE	0.90	92824	133.0139
MALONATE	1.19	867	103.0032
Mono-(2-Ethylhexyl) Phthalate	13.54	20393	277.1447
Mono-(2-Ethylhexyl) Phthalate Dimer	13.65	20393	540.3293
N-ACETYL-DL-GLUTAMIC ACID	2.23	185	188.0558
NALPHA-ACETYL-L-LYSINE	1.34	92907	187.1089
NICOTINATE	1.36	938	122.0244
N-METHYL-D-ASPARTIC ACID	0.74	22880	146.0458
N-METHYL-L-GLUTAMATE	0.79	439377	160.0612
Proline	0.80	614	114.0559
QUINATE	0.80	6508	191.0557
Salicylic Acid-D4	9.93	46782907	141.0496
SARCOSINE/BETA-ALANINE	0.72	NOT Found in Database	88.0398
SUCCINATE	2.30	1110	117.0193
SUCCINIC ACID-13C6	2.31	NOT Found in Database	121.0325
THREONINE/HOMOSERINE	0.72	NOT Found in Database	118.0509
TRANS-ACONITATE	3.22	444212	173.0089
Tryptophan	7.64	6305	203.0821
UDP	0.86	6031	402.9930
URACIL	1.34	1174	111.0197
URATE	1.88	1175	167.0210
URIDINE	2.87	6029	243.0614
URIDINE-5-MONOPHOSPHATE	1.27	6030	323.0280
METABOLITES_END
#END