#METABOLOMICS WORKBENCH amitch_20151203_9082941_mwtab.txt DATATRACK_ID:445 efahy_20151227_074900 STUDY_ID:ST000289 ANALYSIS_ID:AN000460 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 POSITIVE 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_WT_tube_1515_1 Stewart_WT_tube_1515_2 Stewart_WT_tube_1019_1 Stewart_27kDPDKRNAi_#33_tube_1515_2 Stewart_WT_tube_1019_2 Stewart_27kDPDKRNAi_#1_tube_1019_2 Stewart_27kDPDKRNAi_#1_tube_1019_1 Stewart_WT_tube_604_1 Stewart_27kDPDKRNAi_#33_tube_1515_1 Stewart_27kDPDKRNAi_#1_tube_604_1 Stewart_27kDPDKRNAi_#1_tube_604_2 Factors Tissue:control Tissue:control Tissue:control Tissue:control Tissue:mutant Tissue:control Tissue:mutant Tissue:mutant Tissue:control Tissue:mutant Tissue:mutant Tissue:mutant (R)-MALATE 1.36E+08 1.85E+08 1.87E+08 1.38E+08 1.69E+08 1.42E+08 9.73E+07 9.8E+07 1.17E+08 1.78E+08 9.95E+07 1.02E+08 1,2-Benzisothiazolin-3-one 1.06E+06 1.52E+06 1.56E+06 1.57E+06 2.54E+06 1.28E+06 1.45E+06 1.32E+06 1.39E+06 1.83E+06 1.75E+06 1.58E+06 1-AMINOCYCLOPROPANE-1-CARBOXYLATE 1.9E+08 2.26E+08 2.15E+08 1.64E+08 2.27E+08 1.7E+08 2.08E+08 1.86E+08 1.88E+08 2.18E+08 1.95E+08 1.99E+08 4-AMINOBUTANOATE 2.57E+08 3.41E+07 2.68E+07 1.03E+08 4.54E+07 1.23E+08 1.86E+08 1.6E+08 3.33E+08 4.48E+07 3.29E+08 3.36E+08 4-GUANIDINOBUTANOATE 2.57E+06 3.56E+06 2.92E+06 2.73E+06 4.4E+06 3.78E+06 5.04E+06 4.72E+06 2.67E+06 3.78E+06 3.05E+06 3.22E+06 4-HYDROXY-L-PHENYLGLYCINE 1.34E+07 1.1E+07 1.07E+07 1.24E+07 1.13E+07 1.33E+07 1.35E+07 1.37E+07 1.4E+07 1.11E+07 1.42E+07 1.48E+07 4-HYDROXYPROLINE 4.13E+06 2.3E+06 1.28E+06 3.39E+06 2.6E+06 3.5E+06 4.19E+06 3.97E+06 4.46E+06 3.04E+06 4.72E+06 5.1E+06 6C-SUGAR ALCOHOL 3.37E+07 3.65E+07 3.45E+07 3.06E+07 3E+07 3.71E+07 3.4E+07 3.51E+07 3.77E+07 3.38E+07 4.48E+07 3.86E+07 ADENINE 1.34E+08 9.76E+07 8.88E+07 4.43E+07 1.04E+08 4.33E+07 4.59E+07 3.51E+07 1.44E+08 1.15E+08 1.45E+08 1.44E+08 ADENOSINE 4.06E+07 2.22E+07 2.06E+07 7.78E+06 2.9E+07 9.17E+06 9.67E+06 1.05E+07 5.8E+07 3.08E+07 5.8E+07 5.92E+07 ADENOSINE 5'-MONOPHOSPHATE 8.55E+07 2.13E+08 1.82E+08 1.84E+08 2.49E+08 2.18E+08 3.03E+08 2.61E+08 1.1E+08 2.47E+08 1.58E+08 1.44E+08 ALANINE/SARCOSINE 1.12E+09 6.39E+08 6.04E+08 9.8E+08 8.76E+08 1.1E+09 1.71E+09 1.62E+09 1.54E+09 9.05E+08 1.73E+09 1.72E+09 ALDO/KETO-HEXOSE 5.51E+07 5.43E+07 5.58E+07 6.67E+07 4.91E+07 7.33E+07 6.23E+07 6.82E+07 5.14E+07 4.58E+07 4.58E+07 4.78E+07 ALDOPENTOSE 7.38E+05 2.63E+05 4.67E+05 8.32E+04 7.8E+05 1.01E+05 1.21E+05 7.43E+04 4.57E+05 2.25E+05 4.07E+05 5.67E+05 ALLANTOIN 2.96E+06 1.47E+06 1.34E+06 2.09E+06 1.8E+06 2.34E+06 2.03E+06 2.66E+06 3.01E+06 1.62E+06 3.86E+06 3.7E+06 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE 2.81E+07 7.88E+07 7.18E+07 4.02E+07 7.9E+07 4.69E+07 5.32E+07 4.67E+07 2E+07 7.42E+07 1.79E+07 2.5E+07 ASPARTATE 1.31E+08 1.41E+08 1.28E+08 1.34E+08 8.29E+07 1.44E+08 4.79E+07 4.75E+07 9.8E+07 1.04E+08 9.13E+07 7.77E+07 BETAINE 2.77E+07 4.34E+07 4.18E+07 2.99E+07 5.01E+07 3.02E+07 2.1E+09 1.96E+07 1.98E+09 4.61E+07 2.23E+09 2.19E+09 Caffeine-D3 5.37E+06 5.38E+06 5.34E+06 5.87E+06 7.5E+06 3.65E+06 0 3.78E+06 5.21E+06 5.26E+06 5.53E+06 5.38E+06 CITRATE 2.98E+07 3.14E+08 3.04E+08 3.02E+08 2.5E+08 3.37E+08 3.32E+08 2.82E+08 5.22E+07 3.26E+08 8.18E+07 6.47E+07 CITRULLINE 5.62E+07 4.21E+07 4.31E+07 6.13E+07 5.63E+07 7.87E+07 1.18E+08 1.09E+08 7.93E+07 5.38E+07 9.19E+07 9E+07 CREATINE 3.86E+03 4.14E+04 1.88E+04 3.12E+03 1.02E+04 4.14E+03 3.66E+03 3.92E+03 4.39E+03 1.85E+04 0 3.64E+03 CYS-GLY 7.92E+04 2.57E+06 2.76E+06 1.01E+05 2.77E+06 8.26E+05 1.23E+06 9.69E+05 1.14E+05 2.78E+06 3.37E+05 7.51E+04 CYTOSINE 1.33E+06 1.86E+06 1.91E+06 1.68E+06 2.11E+06 1.93E+06 9.44E+05 1.95E+06 1.47E+06 2.36E+06 1.85E+06 1.66E+06 D-(+)-RAFFINOSE 2.06E+07 1.4E+07 1.36E+07 1.47E+07 1.46E+07 1.76E+07 2E+07 1.9E+07 2.17E+07 1.36E+07 2.08E+07 2.24E+07 DEOXYCARNITINE 4.03E+04 8E+05 9.99E+05 2.33E+04 8.62E+05 9.45E+03 3.45E+04 2.48E+04 3.46E+04 7.33E+05 4.74E+04 1.09E+04 FERULATE 3.33E+05 7.8E+05 7E+05 2.53E+05 9.47E+05 3.28E+05 3.01E+05 3.47E+05 3.07E+05 8.55E+05 2.07E+05 3.45E+05 GLUCOSAMINE/MANNOSAMINE 8.65E+07 8.41E+07 8.2E+07 8.36E+07 7.71E+07 9.33E+07 9.13E+07 8.91E+07 8.2E+07 7.49E+07 7.8E+07 8.34E+07 GLUCOSE/FRUCTOSE-PHOSPHATE 2.98E+06 5.09E+06 5.25E+06 4.83E+06 5.86E+06 5.29E+06 7.52E+06 8.13E+06 4.15E+06 5.97E+06 4.74E+06 4.16E+06 GUANOSINE 5'-MONOPHOSPHATE 8.05E+06 1.85E+07 1.59E+07 1.69E+07 1.95E+07 2.11E+07 2.43E+07 2.01E+07 9.54E+06 1.82E+07 1.16E+07 1.02E+07 HEXOSE-6-PHOSPHATE 6.39E+06 1.17E+07 1.19E+07 9.52E+06 1.08E+07 9.79E+06 5.25E+06 5.15E+06 6.28E+06 5.46E+06 6.12E+06 6.67E+06 HEXOSE-DISACCHARIDE 3.46E+08 3.1E+08 3.13E+08 3.23E+08 3.08E+08 3.24E+08 3.62E+08 3.53E+08 3.51E+08 3.08E+08 3.78E+08 3.77E+08 HYPOXANTHINE 1.69E+04 1.4E+06 1.58E+06 2.09E+06 2.52E+06 3.61E+06 6.36E+06 5.43E+06 3.18E+04 1.13E+06 4.26E+04 5.25E+03 L-2-PHOSPHOGLYCERIC ACID 4.05E+04 3.79E+06 3.68E+06 4.11E+06 4.4E+06 4.16E+06 5.42E+06 5.52E+06 3.72E+04 3.68E+06 8.91E+04 4.02E+04 LEUCINE 7.38E+08 5.06E+08 4.93E+08 6.32E+08 7.16E+08 7.32E+08 1.14E+09 9.37E+08 8.93E+08 7.52E+08 1.05E+09 1.06E+09 L-GLUTAMINE 1.04E+09 1.37E+09 1.34E+09 1.4E+09 1.71E+09 1.55E+09 1.76E+09 1.63E+09 1.09E+09 1.6E+09 1.21E+09 1.28E+09 L-Isoleucine 4.7E+08 3.68E+08 3.63E+08 5.09E+08 5.1E+08 5.59E+08 7.94E+08 6.63E+08 5.26E+08 5.24E+08 6.07E+08 6.05E+08 L-Leucine-D10 4.91E+06 5.43E+06 5.51E+06 5.39E+06 7.61E+06 3.5E+06 0 3.44E+06 4.81E+06 5.38E+06 5.16E+06 4.84E+06 L-METHIONINE 3.03E+08 2.8E+08 2.82E+08 3.59E+08 3.71E+08 4.42E+08 4.29E+08 3.52E+08 3.1E+08 3.83E+08 3.53E+08 3.54E+08 L-PROLINE 5.22E+08 2.92E+08 2.99E+08 4.71E+08 4.82E+08 5.63E+08 9.99E+08 8.9E+08 7.54E+08 5.03E+08 7.51E+08 7.83E+08 L-TYROSINE 4.2E+08 3.53E+08 3.21E+08 6.07E+08 3.93E+08 7.09E+08 9.64E+08 7.62E+08 4.78E+08 4.25E+08 5.91E+08 4.91E+08 L-VALINE/5-AMINOPENTANOATE/L-NORVALINE 1.29E+09 9.93E+08 9.23E+08 1.21E+09 1.27E+09 1.44E+09 2.03E+09 1.78E+09 1.61E+09 1.32E+09 1.83E+09 1.81E+09 LysoPC (16:0) 4.64E+07 3.64E+07 3.11E+07 3.15E+07 3.08E+07 3.97E+07 3.37E+07 3.1E+07 4.8E+07 2.89E+07 4.66E+07 3.84E+07 LysoPE (18:1) 2.86E+06 5.91E+05 5.86E+05 1.1E+06 8.44E+05 1.79E+06 1.77E+06 1.6E+06 3.35E+06 9.08E+05 4.55E+06 4.58E+06 N(PAI)-METHYL-L-HISTIDINE 2.1E+07 1.78E+07 1.76E+07 1.86E+07 1.84E+07 1.86E+07 2.12E+07 1.98E+07 2.35E+07 2.07E+07 2.51E+07 2.62E+07 N-ACETYL-DL-GLUTAMIC ACID 1.02E+06 8.31E+04 3.01E+04 6.67E+05 4.02E+04 7.49E+05 2.08E+06 1.52E+06 1.53E+06 1.5E+05 1.9E+06 1.94E+06 N-ACETYL-L-ALANINE 1.39E+06 5.63E+05 5.99E+05 5.12E+05 5.66E+05 2.27E+05 3.27E+05 6E+05 3.4E+06 3.97E+05 4.78E+06 4.56E+06 N-ACETYLNEURAMINATE 4.49E+06 1.98E+06 2.01E+06 2.17E+06 2.53E+06 2.71E+06 4.19E+06 4.18E+06 4.81E+06 2.6E+06 5.04E+06 5.29E+06 N-ACETYLPUTRESCINE 6.48E+06 7.73E+06 5.9E+06 1.51E+07 8.65E+06 2.46E+07 2.82E+07 2.39E+07 7.58E+06 7.22E+06 1.03E+07 8.9E+06 NALPHA-ACETYL-L-LYSINE 2.07E+07 6.27E+07 8.06E+05 1.41E+06 5.15E+07 1.58E+06 7.5E+07 5.34E+07 1.99E+07 5.51E+07 2E+07 1.78E+07 NICOTINAMIDE MONONUCLEOTIDE 2.26E+06 2.73E+05 6.01E+05 3.2E+05 3.3E+05 2.26E+05 1.03E+06 1.05E+06 3.09E+06 2.79E+05 3.79E+06 3.29E+06 N-METHYL-D-ASPARTIC ACID 2.4E+09 1.36E+09 1.34E+09 1.54E+09 1.86E+09 1.72E+09 2.56E+09 2.41E+09 2.67E+09 1.96E+09 2.86E+09 2.99E+09 Pantothenic Acid 6.96E+06 5.4E+06 5.23E+06 3.79E+06 6.55E+06 4.68E+06 5.85E+06 5.79E+06 7.82E+06 7.33E+06 8.38E+06 7.72E+06 PHENETHYLAMINE 6.58E+06 6.95E+06 7.18E+06 7.59E+06 6.96E+06 6.95E+06 6.34E+06 5.79E+06 6.64E+06 6.64E+06 6.09E+06 5.75E+06 Phenylalanine 5.16E+08 5.2E+08 4.66E+08 5.93E+08 6.49E+08 8.89E+08 3.39E+08 2.96E+08 4.92E+08 7.55E+08 2.21E+08 5.37E+08 Phenylalanine-HCOOH 1.18E+08 1.2E+08 1.08E+08 1.36E+08 1.49E+08 2.02E+08 7.78E+07 6.79E+07 1.13E+08 1.72E+08 5.03E+07 1.24E+08 PHOSPHOCHOLINE 2.09E+08 2.4E+08 2.41E+08 9.52E+07 2.77E+08 8.28E+07 1.41E+08 1.22E+08 2.22E+08 2.78E+08 1.89E+08 1.95E+08 PICOLINIC ACID 4.59E+07 1.03E+07 8.78E+06 5.23E+06 1.09E+07 6.94E+06 6.82E+06 6.03E+06 5.13E+07 1.08E+07 5.1E+07 4.47E+07 PIPECOLATE/L-PIPECOLIC ACID 3.66E+07 1.36E+07 1.21E+07 2.92E+07 9.72E+06 3.32E+07 4E+07 3.38E+07 3.55E+07 1.14E+07 3.41E+07 3.37E+07 QUINATE 1.48E+06 1.87E+06 1.65E+06 1.32E+06 1.47E+06 1.47E+06 9.75E+05 1.11E+06 1.34E+06 1.62E+06 1.05E+06 1.2E+06 S-(5'-ADENOSYL)-L-METHIONINE 4.66E+06 8.49E+06 8.25E+06 5.88E+06 9.24E+06 6.32E+06 8.22E+06 7.42E+06 5.69E+06 9.6E+06 6E+06 6.1E+06 SUCCINATE 6.37E+07 6.28E+07 6.2E+07 4.69E+07 5.99E+07 5.28E+07 5.09E+07 4.04E+07 6.37E+07 6.71E+07 6.9E+07 6.36E+07 THREONINE/HOMOSERINE 2.38E+08 1.82E+08 1.8E+08 2.18E+08 2.03E+08 2.41E+08 1.79E+08 1.77E+08 2.29E+08 2.13E+08 2.26E+08 2.33E+08 TRANS-CINNAMATE 3.21E+05 3.54E+05 3.78E+05 3.48E+05 3.68E+05 3.64E+05 3.52E+05 3.31E+05 3.77E+05 3.69E+05 3.76E+05 3.37E+05 Tryptophan 2.29E+07 3.27E+07 3.23E+07 2.76E+07 4.95E+07 4.07E+07 3.59E+07 2.94E+07 2.58E+07 5.27E+07 2.71E+07 2.9E+07 Tryptophan-2,3,3-D3 1.78E+07 1.76E+07 1.75E+07 1.91E+07 2.47E+07 1.26E+07 1.1E+03 1.22E+07 1.73E+07 1.77E+07 1.78E+07 1.81E+07 Tryptophan-2,3,3-D3-NH3 6.7E+06 6.91E+06 7.03E+06 7.25E+06 9.97E+06 4.6E+06 1.92E+04 4.7E+06 6.61E+06 6.98E+06 6.95E+06 6.66E+06 Tryptophan-NH3 1.03E+07 1.44E+07 1.38E+07 1.23E+07 2.1E+07 1.84E+07 1.55E+07 1.33E+07 1.16E+07 2.23E+07 1.19E+07 1.29E+07 URACIL 2.6E+07 7.19E+06 3.41E+06 2.07E+06 4.86E+06 1.94E+06 1.63E+06 4.57E+06 2.34E+07 4.02E+06 1.99E+07 2.19E+07 URATE 1.1E+06 1.67E+07 1.49E+07 1.79E+06 1.53E+07 2.81E+06 6.54E+06 4.05E+06 2E+06 1.87E+07 2.71E+06 3.84E+06 URIDINE 7.23E+07 1.94E+07 1.87E+07 7.77E+06 2.3E+07 9.01E+06 9.15E+06 9.46E+06 8.16E+07 2.5E+07 7.14E+07 7.29E+07 URIDINE-5-MONOPHOSPHATE 8.36E+07 1.25E+08 1.16E+08 1.12E+08 1.39E+08 1.3E+08 1.43E+08 1.27E+08 9.38E+07 1.36E+08 1.1E+08 1.1E+08 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Index PubChem CID mass spectrum (R)-MALATE 1.07 92824 157.0111 1,2-Benzisothiazolin-3-one 9.95 17520 152.0166 1-AMINOCYCLOPROPANE-1-CARBOXYLATE 0.72 535 102.0554 4-AMINOBUTANOATE 0.78 119 104.0710 4-GUANIDINOBUTANOATE 1.62 500 146.0925 4-HYDROXY-L-PHENYLGLYCINE 0.81 36143 168.0658 4-HYDROXYPROLINE 0.73 5810 132.0658 6C-SUGAR ALCOHOL 0.73 NOT Found in Database 205.0687 ADENINE 1.50 190 136.0618 ADENOSINE 5.64 60961 290.0856 ADENOSINE 5'-MONOPHOSPHATE 1.67 6083 348.0704 ALANINE/SARCOSINE 0.71 NOT Found in Database 90.0553 ALDO/KETO-HEXOSE 0.76 NOT Found in Database 203.0530 ALDOPENTOSE 0.80 NOT Found in Database 173.0428 ALLANTOIN 0.79 204 159.0516 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE 0.81 NOT Found in Database 162.0763 ASPARTATE 0.70 5960 134.0449 BETAINE 0.86 247 118.0866 Caffeine-D3 7.89 13001298 198.1067 CITRATE 1.93 311 215.0167 CITRULLINE 0.76 9750 176.1035 CREATINE 0.99 586 132.0773 CYS-GLY 0.87 439498 179.0476 CYTOSINE 0.81 597 112.0509 D-(+)-RAFFINOSE 0.82 439242 527.1598 DEOXYCARNITINE 1.35 725 146.1175 FERULATE 8.37 445858 195.0650 GLUCOSAMINE/MANNOSAMINE 0.75 NOT Found in Database 180.0868 GLUCOSE/FRUCTOSE-PHOSPHATE 0.72 NOT Found in Database 283.0193 GUANOSINE 5'-MONOPHOSPHATE 1.96 6804 364.0646 HEXOSE-6-PHOSPHATE 0.78 NOT Found in Database 261.0374 HEXOSE-DISACCHARIDE 0.89 NOT Found in Database 365.1048 HYPOXANTHINE 2.05 790 137.0459 L-2-PHOSPHOGLYCERIC ACID 0.76 439278 187.0006 LEUCINE 2.48 857 132.1022 L-GLUTAMINE 0.72 5961 147.0764 L-Isoleucine 2.18 6306 132.1023 L-Leucine-D10 2.45 16213587 142.1648 L-METHIONINE 1.41 6137 150.0587 L-PROLINE 0.81 145742 116.0710 L-TYROSINE 3.36 6057 182.0815 L-VALINE/5-AMINOPENTANOATE/L-NORVALINE 1.10 NOT Found in Database 118.0866 LysoPC (16:0) 13.66 460602 496.3384 LysoPE (18:1) 13.66 9547071 480.3073 N(PAI)-METHYL-L-HISTIDINE 0.72 64969 170.0926 N-ACETYL-DL-GLUTAMIC ACID 2.20 185 190.0709 N-ACETYL-L-ALANINE 2.15 88064 154.0476 N-ACETYLNEURAMINATE 0.79 439197 310.1140 N-ACETYLPUTRESCINE 1.15 122356 131.1180 NALPHA-ACETYL-L-LYSINE 1.05 92907 189.1238 NICOTINAMIDE MONONUCLEOTIDE 1.13 14180 335.0637 N-METHYL-D-ASPARTIC ACID 0.75 22880 148.0608 Pantothenic Acid 6.62 6613 220.1179 PHENETHYLAMINE 6.86 1001 122.0967 Phenylalanine 6.20 6140 166.0864 Phenylalanine-HCOOH 6.20 NOT Found in Database 120.0810 PHOSPHOCHOLINE 0.72 1014 184.0737 PICOLINIC ACID 1.37 1018 124.0398 PIPECOLATE/L-PIPECOLIC ACID 1.27 439227 130.0867 QUINATE 0.82 6508 193.0713 S-(5'-ADENOSYL)-L-METHIONINE 0.80 34755 399.1456 SUCCINATE 2.29 1110 141.0160 THREONINE/HOMOSERINE 0.73 NOT Found in Database 120.0658 TRANS-CINNAMATE 9.77 444539 149.0597 Tryptophan 7.64 6305 205.0971 Tryptophan-2,3,3-D3 7.62 NOT Found in Database 208.1162 Tryptophan-2,3,3-D3-NH3 7.63 NOT Found in Database 191.0893 Tryptophan-NH3 7.64 NOT Found in Database 188.0710 URACIL 1.37 1174 113.0348 URATE 1.86 1175 169.0359 URIDINE 2.84 6029 267.0587 URIDINE-5-MONOPHOSPHATE 1.25 6030 325.0427 METABOLITES_END #END