#METABOLOMICS WORKBENCH amitch_20151204_9498541_mwtab.txt DATATRACK_ID:447 efahy_20151227_074900 STUDY_ID:ST000290 ANALYSIS_ID:AN000462 PROJECT_ID:PR000232
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               	Maize plants were grown under three different temperature regimes: 1) normal day
PR:PROJECT_SUMMARY               	/ normal night; 2) hot day / normal night; 3) hot day / hot night. Kernels from
PR:PROJECT_SUMMARY               	developing ears were taken 14, 16, 18, 22, 26 and 40 days after pollination.
PR:INSTITUTE                     	University of Florida
PR:DEPARTMENT                    	Chemistry
PR:LABORATORY                    	Stewart
PR:LAST_NAME                     	Stewart
PR:FIRST_NAME                    	Jon
PR:ADDRESS                       	126 Sisler Hall
PR:EMAIL                         	jds2@chem.ufl.edu
PR:PHONE                         	846-0743
PR:FUNDING_SOURCE                	USDA
#STUDY
ST:STUDY_TITLE                   	2014 Biotron Experiment Metabolites
ST:STUDY_TYPE                    	Time course
ST:STUDY_SUMMARY                 	Maize plants were grown under three different temperature regimes: 1) normal day
ST:STUDY_SUMMARY                 	/ normal night; 2) hot day / normal night; 3) hot day / hot night. Kernels from
ST:STUDY_SUMMARY                 	developing ears were taken 14, 16, 18, 22, 26 and 40 days after pollination.
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                    	3
ST:TOTAL_SUBJECTS                	47
ST:STUDY_COMMENTS                	Normal day / normal night (17 samples); Hot day / normal night (14 samples); Hot
ST:STUDY_COMMENTS                	day / hot night (17 samples)
#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           	-	N_N_plant4_14DAP	Temperature:Control | Days after pollination:14	
SUBJECT_SAMPLE_FACTORS           	-	N_N_plant10_14DAP	Temperature:Control | Days after pollination:14	
SUBJECT_SAMPLE_FACTORS           	-	N_N_plant20_14DAP	Temperature:Control | Days after pollination:14	
SUBJECT_SAMPLE_FACTORS           	-	N_N_plant1_18DAP	Temperature:Control | Days after pollination:18	
SUBJECT_SAMPLE_FACTORS           	-	N_N_plant5_18DAP	Temperature:Control | Days after pollination:18	
SUBJECT_SAMPLE_FACTORS           	-	N_N_plant17_18DAP	Temperature:Control | Days after pollination:18	
SUBJECT_SAMPLE_FACTORS           	-	N_N_plant14_22DAP	Temperature:Control | Days after pollination:22	
SUBJECT_SAMPLE_FACTORS           	-	N_N_plant21_22DAP	Temperature:Control | Days after pollination:22	
SUBJECT_SAMPLE_FACTORS           	-	N_N_plant22_22DAP	Temperature:Control | Days after pollination:22	
SUBJECT_SAMPLE_FACTORS           	-	N_N_plant24_22DAP	Temperature:Control | Days after pollination:22	
SUBJECT_SAMPLE_FACTORS           	-	N_N_plant6_26DAP	Temperature:Control | Days after pollination:26	
SUBJECT_SAMPLE_FACTORS           	-	N_N_plant8_26DAP	Temperature:Control | Days after pollination:26	
SUBJECT_SAMPLE_FACTORS           	-	N_N_plant15_26DAP	Temperature:Control | Days after pollination:26	
SUBJECT_SAMPLE_FACTORS           	-	N_N_plant16_26DAP	Temperature:Control | Days after pollination:26	
SUBJECT_SAMPLE_FACTORS           	-	N_N_plant3_30DAP	Temperature:Control | Days after pollination:30	
SUBJECT_SAMPLE_FACTORS           	-	N_N_plant7_30DAP	Temperature:Control | Days after pollination:30	
SUBJECT_SAMPLE_FACTORS           	-	N_N_plant12_30DAP	Temperature:Control | Days after pollination:30	
SUBJECT_SAMPLE_FACTORS           	-	H_N_plant1_14DAP	Temperature:Hot day | Days after pollination:14	
SUBJECT_SAMPLE_FACTORS           	-	H_N_plant2_14DAP	Temperature:Hot day | Days after pollination:14	
SUBJECT_SAMPLE_FACTORS           	-	H_N_plant22_14DAP	Temperature:Hot day | Days after pollination:14	
SUBJECT_SAMPLE_FACTORS           	-	H_N_plant6_18DAP	Temperature:Hot day | Days after pollination:18	
SUBJECT_SAMPLE_FACTORS           	-	H_N_plant20_18DAP	Temperature:Hot day | Days after pollination:18	
SUBJECT_SAMPLE_FACTORS           	-	H_N_plant23_18DAP	Temperature:Hot day | Days after pollination:18	
SUBJECT_SAMPLE_FACTORS           	-	H_N_plant13_22DAP	Temperature:Hot day | Days after pollination:22	
SUBJECT_SAMPLE_FACTORS           	-	H_N_plant21_22DAP	Temperature:Hot day | Days after pollination:22	
SUBJECT_SAMPLE_FACTORS           	-	H_N_plant4_26DAP	Temperature:Hot day | Days after pollination:26	
SUBJECT_SAMPLE_FACTORS           	-	H_N_plant5_26DAP	Temperature:Hot day | Days after pollination:26	
SUBJECT_SAMPLE_FACTORS           	-	H_N_plant9_26DAP	Temperature:Hot day | Days after pollination:26	
SUBJECT_SAMPLE_FACTORS           	-	H_N_plant17_26DAP	Temperature:Hot day | Days after pollination:26	
SUBJECT_SAMPLE_FACTORS           	-	H_N_plant3_30DAP	Temperature:Hot day | Days after pollination:30	
SUBJECT_SAMPLE_FACTORS           	-	H_N_plant8_30DAP	Temperature:Hot day | Days after pollination:30	
SUBJECT_SAMPLE_FACTORS           	-	H_H_plant7_14DAP	Temperature:Both hot day and hot night | Days after pollination:14	
SUBJECT_SAMPLE_FACTORS           	-	H_H_plant8_14DAP	Temperature:Both hot day and hot night | Days after pollination:14	
SUBJECT_SAMPLE_FACTORS           	-	H_H_plant16_14DAP	Temperature:Both hot day and hot night | Days after pollination:14	
SUBJECT_SAMPLE_FACTORS           	-	H_H_plant18_14DAP	Temperature:Both hot day and hot night | Days after pollination:14	
SUBJECT_SAMPLE_FACTORS           	-	H_H_plant10_18DAP	Temperature:Both hot day and hot night | Days after pollination:18	
SUBJECT_SAMPLE_FACTORS           	-	H_H_plant17_18DAP	Temperature:Both hot day and hot night | Days after pollination:18	
SUBJECT_SAMPLE_FACTORS           	-	H_H_plant22_18DAP	Temperature:Both hot day and hot night | Days after pollination:18	
SUBJECT_SAMPLE_FACTORS           	-	H_H_plant2_22DAP	Temperature:Both hot day and hot night | Days after pollination:22	
SUBJECT_SAMPLE_FACTORS           	-	H_H_plant15_22DAP	Temperature:Both hot day and hot night | Days after pollination:22	
SUBJECT_SAMPLE_FACTORS           	-	H_H_plant24_22DAP	Temperature:Both hot day and hot night | Days after pollination:22	
SUBJECT_SAMPLE_FACTORS           	-	H_H_plant4_26DAP	Temperature:Both hot day and hot night | Days after pollination:26	
SUBJECT_SAMPLE_FACTORS           	-	H_H_plant14_26DAP	Temperature:Both hot day and hot night | Days after pollination:26	
SUBJECT_SAMPLE_FACTORS           	-	H_H_plant16_26DAP	Temperature:Both hot day and hot night | Days after pollination:26	
SUBJECT_SAMPLE_FACTORS           	-	H_H_plant3_30DAP	Temperature:Both hot day and hot night | Days after pollination:30	
SUBJECT_SAMPLE_FACTORS           	-	H_H_plant21_30DAP	Temperature:Both hot day and hot night | Days after pollination:30	
SUBJECT_SAMPLE_FACTORS           	-	H_H_plant23_30DAP	Temperature:Both hot day and hot night | Days after pollination:30	
#COLLECTION
CO:COLLECTION_SUMMARY            	n/a
CO:SAMPLE_TYPE                   	Maize kernel
CO:COLLECTION_METHOD             	manual removal from maize ear
CO:COLLECTION_LOCATION           	University of Wisconsin Biotron
CO:STORAGE_CONDITIONS            	Frozen at -80C
#TREATMENT
TR:TREATMENT_SUMMARY             	n/a
TR:PLANT_GROWTH_LOCATION         	Wisconsin Biotron Facility
TR:PLANT_PLOT_DESIGN             	Random placement in growth facility
TR:PLANT_LIGHT_PERIOD            	16 h per day
TR:PLANT_TEMP                    	Normal day / normal night (28C day / 17C night; Hot day / normal night (38C /
TR:PLANT_TEMP                    	17C); Hot day / hot night (38C / 28C)
TR:PLANT_WATERING_REGIME         	Fully watered
TR:PLANT_GROWTH_STAGE            	Varied
TR:PLANT_METAB_QUENCH_METHOD     	Frozen at -80C
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	n/a
SP:SAMPLEPREP_PROTOCOL_FILENAME  	Maize_Tissue_sample_prep.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
CH:INTERNAL_STANDARD             	Appendix A - Internal Standard Prep GLCMS.pdf
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:ANALYSIS_PROTOCOL_FILE        	Instrument Parameters.pdf
#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	N_N_plant3_30DAP	N_N_plant12_30DAP	N_N_plant16_26DAP	N_N_plant8_26DAP	N_N_plant15_26DAP	N_N_plant24_22DAP	N_N_plant7_30DAP	N_N_plant6_26DAP	H_N_plant21_22DAP	H_N_plant5_26DAP	H_N_plant4_26DAP	H_N_plant20_18DAP	H_N_plant17_26DAP	H_N_plant23_18DAP	H_N_plant1_14DAP	H_N_plant22_14DAP	H_N_plant3_30DAP	H_N_plant13_22DAP	H_N_plant9_26DAP	H_N_plant6_18DAP	H_H_plant2_22DAP	N_N_plant4_14DAP	H_N_plant8_30DAP	H_H_plant22_18DAP	H_H_plant17_18DAP	H_H_plant10_18DAP	H_H_plant16_14DAP	H_N_plant2_14DAP	H_H_plant7_14DAP	N_N_plant10_14DAP	H_H_plant4_26DAP	H_H_plant8_14DAP	H_H_plant23_30DAP	H_H_plant21_30DAP	H_H_plant3_30DAP	H_H_plant15_22DAP	H_H_plant16_26DAP	H_H_plant24_22DAP	H_H_plant18_14DAP	N_N_plant20_14DAP	H_H_plant14_26DAP	N_N_plant1_18DAP	N_N_plant14_22DAP	N_N_plant22_22DAP	N_N_plant5_18DAP	N_N_plant21_22DAP	N_N_plant17_18DAP
Factors	Temperature:Control | Days after pollination:30	Temperature:Control | Days after pollination:30	Temperature:Control | Days after pollination:26	Temperature:Control | Days after pollination:26	Temperature:Control | Days after pollination:26	Temperature:Control | Days after pollination:22	Temperature:Control | Days after pollination:30	Temperature:Control | Days after pollination:26	Temperature:Hot day | Days after pollination:22	Temperature:Hot day | Days after pollination:26	Temperature:Hot day | Days after pollination:26	Temperature:Hot day | Days after pollination:18	Temperature:Hot day | Days after pollination:26	Temperature:Hot day | Days after pollination:18	Temperature:Hot day | Days after pollination:14	Temperature:Hot day | Days after pollination:14	Temperature:Hot day | Days after pollination:30	Temperature:Hot day | Days after pollination:22	Temperature:Hot day | Days after pollination:26	Temperature:Hot day | Days after pollination:18	Temperature:Both hot day and hot night | Days after pollination:22	Temperature:Control | Days after pollination:14	Temperature:Hot day | Days after pollination:30	Temperature:Both hot day and hot night | Days after pollination:18	Temperature:Both hot day and hot night | Days after pollination:18	Temperature:Both hot day and hot night | Days after pollination:18	Temperature:Both hot day and hot night | Days after pollination:14	Temperature:Hot day | Days after pollination:14	Temperature:Both hot day and hot night | Days after pollination:14	Temperature:Control | Days after pollination:14	Temperature:Both hot day and hot night | Days after pollination:26	Temperature:Both hot day and hot night | Days after pollination:14	Temperature:Both hot day and hot night | Days after pollination:30	Temperature:Both hot day and hot night | Days after pollination:30	Temperature:Both hot day and hot night | Days after pollination:30	Temperature:Both hot day and hot night | Days after pollination:22	Temperature:Both hot day and hot night | Days after pollination:26	Temperature:Both hot day and hot night | Days after pollination:22	Temperature:Both hot day and hot night | Days after pollination:14	Temperature:Control | Days after pollination:14	Temperature:Both hot day and hot night | Days after pollination:26	Temperature:Control | Days after pollination:18	Temperature:Control | Days after pollination:22	Temperature:Control | Days after pollination:22	Temperature:Control | Days after pollination:18	Temperature:Control | Days after pollination:22	Temperature:Control | Days after pollination:18
(R)-MALATE	5.82E+07	3.78E+07	5.72E+07	5.56E+07	5.54E+07	8.22E+07	4.36E+07	4.86E+07	4.87E+07	4.2E+07	4.56E+07	1.04E+08	5.14E+07	9.58E+07	1.5E+08	1.35E+08	4.27E+07	6.89E+07	6.06E+07	1.13E+08	5.02E+07	1.65E+08	3.27E+07	7.34E+07	1.05E+08	9.35E+07	1.53E+08	1.5E+08	1.53E+08	1.51E+08	3.99E+07	1.39E+08	2.21E+07	2.28E+07	1.98E+07	4.35E+07	3.64E+07	4.75E+07	1.42E+08	1.46E+08	3.3E+07	1.33E+08	7.42E+07	7.45E+07	1.2E+08	7.66E+07	1.18E+08
1-AMINOCYCLOPROPANE-1-CARBOXYLATE	6.67E+07	5.39E+07	7.82E+07	7.06E+07	6.3E+07	7.99E+07	5.46E+07	7.16E+07	6.73E+07	5.93E+07	6.42E+07	1.21E+08	9.36E+07	8.97E+07	1.48E+08	1.24E+08	6.62E+07	9.63E+07	8.19E+07	9.95E+07	1E+08	1.36E+08	5.58E+07	1.22E+08	1.2E+08	1.51E+08	1.52E+08	1.27E+08	1.66E+08	1.48E+08	7.07E+07	1.47E+08	2.6E+07	3.65E+07	3.2E+07	1.13E+08	6.37E+07	8.88E+07	1.54E+08	1.82E+08	6.39E+07	1.2E+08	7.73E+07	8.67E+07	1.14E+08	9.27E+07	9.64E+07
3'-CMP	1.16E+05	3.21E+05	7.29E+05	5.76E+05	6.35E+05	6.11E+03	5.22E+05	7.49E+05	6.86E+05	9.56E+04	6.16E+05	997	6.15E+05	3.4E+03	1.04E+03	1.2E+03	1.12E+05	2.75E+05	1.47E+05	1.95E+03	1.12E+06	774	6.37E+05	2.3E+04	3.02E+03	2.47E+04	1.26E+03	1.25E+03	1.65E+03	1.28E+03	5.8E+05	683	9.75E+04	1.71E+05	2.22E+05	8.66E+05	2.7E+05	7.35E+05	1E+03	1.55E+03	6.2E+04	1.12E+03	4.41E+05	1.45E+04	0	1.03E+05	946
4-AMINOBUTANOATE	1.88E+08	1.34E+08	1.26E+08	1.62E+08	1.24E+08	1.21E+08	1.43E+08	1.38E+08	1.66E+08	1.74E+08	1.93E+08	2.29E+08	2.68E+08	1.43E+08	2.27E+08	1.38E+08	2.56E+08	2.58E+08	2.38E+08	1.51E+08	6.07E+08	1.59E+08	2.34E+08	5.11E+08	3.04E+08	4.95E+08	2.53E+08	1.67E+08	4.28E+08	1.83E+08	4.44E+08	3.2E+08	1.26E+08	1.82E+08	1.36E+08	7.37E+08	4.58E+08	4.66E+08	3.07E+08	3.49E+08	1.28E+08	9.47E+07	1.13E+08	1.3E+08	1.23E+08	1.77E+08	1.11E+08
4-GUANIDINOBUTANOATE	6.05E+05	3.42E+05	1.12E+06	1.02E+06	1.09E+06	1.67E+06	3.39E+05	7.48E+05	9.75E+05	6.5E+05	7.56E+05	3.8E+06	1.54E+06	2.6E+06	6.85E+06	6.33E+06	1.98E+06	2.4E+06	1.92E+06	3.46E+06	2.4E+06	7.21E+06	8.87E+05	4.07E+06	4.77E+06	4.12E+06	7.52E+06	6.09E+06	6.14E+06	6.76E+06	7.17E+05	7.16E+06	2.3E+06	1.32E+06	1.45E+06	1.7E+06	1.45E+06	1.94E+06	8.08E+06	6.23E+06	2.87E+06	4.16E+06	1.7E+06	2.23E+06	2.81E+06	1.99E+06	4.47E+06
4-HYDROXY-L-PHENYLGLYCINE	1E+07	7.63E+06	8.88E+06	9.8E+06	8.93E+06	1.12E+07	7.03E+06	8.72E+06	8.09E+06	7.91E+06	8.96E+06	1.44E+07	1.17E+07	1.26E+07	1.73E+07	1.67E+07	1.07E+07	1.26E+07	1.3E+07	1.34E+07	1.2E+07	2E+07	8.81E+06	1.27E+07	1.5E+07	1.55E+07	1.76E+07	1.66E+07	2.23E+07	1.71E+07	8.67E+06	2.03E+07	7.44E+06	7.05E+06	8.06E+06	9.48E+06	9.53E+06	1.12E+07	1.8E+07	1.97E+07	1.08E+07	1.34E+07	1.15E+07	1.1E+07	1.25E+07	1.41E+07	1.35E+07
5,6-DIHYDROURACIL	2.51E+05	6.72E+04	1.87E+05	1.23E+05	3.37E+05	2.36E+05	2.68E+05	3.31E+05	9.31E+05	4.84E+05	3.92E+05	9.1E+05	7.65E+05	4.77E+05	6.18E+05	4.18E+05	4.79E+05	1.49E+06	4.97E+05	3.52E+05	2.62E+06	4.07E+05	9.83E+05	7.54E+05	6.14E+05	1.08E+06	4.87E+05	7.61E+05	1.54E+06	5.84E+05	3.74E+06	6.88E+05	4.09E+06	3.61E+06	3.68E+06	1.76E+06	2.48E+06	2.53E+06	3.3E+05	3.8E+05	6.7E+06	1.78E+05	4.21E+05	1.14E+05	6.11E+05	3.35E+05	1.8E+05
5'-DEOXYADENOSINE	5.16E+05	4.42E+05	6.4E+05	4.15E+05	6.32E+05	4.67E+05	4.79E+05	3.41E+05	4.49E+05	3.03E+05	3.2E+05	4.51E+05	3.52E+05	2.34E+05	8.54E+05	3.54E+05	3.11E+05	4.21E+05	3.48E+05	2.67E+05	3.01E+05	4.95E+05	2.67E+05	3.05E+05	3.47E+05	3.5E+05	8.16E+05	6.04E+05	4.56E+05	7.57E+05	4.09E+05	3.47E+05	2.7E+05	2.23E+05	1.82E+05	2.86E+05	3.22E+05	2.81E+05	8.1E+05	1.64E+06	2.09E+06	4.94E+05	5.74E+05	5.45E+05	4.15E+05	3.86E+05	3.57E+05
5-OXO-L-PROLINE	2.33E+07	1.75E+07	2.38E+07	2.88E+07	2.32E+07	2.14E+07	1.85E+07	2.2E+07	2.49E+07	2.02E+07	2.94E+07	4.43E+07	3.25E+07	2.25E+07	6.9E+07	5.01E+07	2.36E+07	4.5E+07	3.2E+07	3.2E+07	4.08E+07	4.59E+07	2.62E+07	4.89E+07	3.19E+07	3.02E+07	2.64E+07	5.12E+07	5.56E+07	4.1E+07	2.97E+07	2.57E+07	1.02E+07	1.63E+07	9.64E+06	3.98E+07	2.46E+07	2.89E+07	3.22E+07	1.01E+08	8.63E+07	3.78E+07	2.74E+07	3.32E+07	3.38E+07	3.3E+07	3.33E+07
6C-SUGAR ALCOHOL	1.69E+07	2.03E+07	1.59E+07	1.93E+07	1.84E+07	2.18E+07	1.73E+07	1.81E+07	1.75E+07	2E+07	1.83E+07	2.29E+07	1.89E+07	2.61E+07	1.37E+07	2.11E+07	1.9E+07	1.96E+07	1.94E+07	1.8E+07	1.42E+07	1.78E+07	2.08E+07	2.09E+07	1.23E+07	2E+07	1.73E+07	1.49E+07	2.21E+07	1.9E+07	1.32E+07	2.11E+07	1.98E+07	1.9E+07	2.07E+07	1.22E+07	1.48E+07	1.49E+07	1.99E+07	1.37E+07	1.8E+07	1.69E+07	1.7E+07	1.59E+07	2.07E+07	2E+07	1.83E+07
ADENINE	8.63E+07	1.06E+08	1.27E+08	9.7E+07	1.21E+08	5.42E+07	8.96E+07	9.36E+07	8.76E+07	9.84E+07	1.04E+08	6.24E+07	9.93E+07	5.33E+07	8.92E+07	6.88E+07	5.94E+07	1.3E+08	1.04E+08	2.57E+07	1.28E+08	7.07E+07	7.9E+07	1.26E+08	6.58E+07	1.06E+08	8.08E+07	5.5E+07	3.61E+07	7.99E+07	8.73E+07	5.3E+07	5.65E+07	6.54E+07	6.95E+07	1.24E+08	6.46E+07	1.06E+08	7.72E+07	8.28E+07	3.59E+07	4.56E+07	1.01E+08	1.02E+08	4.38E+07	1.13E+08	4.24E+07
Adenosine	1.43E+08	1.11E+08	1.37E+08	9.06E+07	1.4E+08	8.69E+07	1.36E+08	7.2E+07	9.55E+07	8.07E+07	8E+07	8.11E+07	9.84E+07	4.29E+07	1.22E+08	6.04E+07	9.4E+07	9.14E+07	8.71E+07	5.14E+07	1E+08	6.06E+07	7.69E+07	6.5E+07	6.42E+07	6.11E+07	1.02E+08	8.66E+07	5.68E+07	8.54E+07	1.02E+08	4.74E+07	4.61E+07	5.6E+07	5.05E+07	9.34E+07	9.77E+07	8.84E+07	1.07E+08	2.02E+08	3.77E+07	7.35E+07	1.26E+08	1.19E+08	6.3E+07	7.74E+07	6.32E+07
ADENOSINE 5'-MONOPHOSPHATE	3.11E+07	1.67E+07	4.09E+07	5.06E+07	4.66E+07	6.99E+07	1.65E+07	4.18E+07	3.66E+07	4.78E+07	5.15E+07	1.14E+08	8.01E+07	7.98E+07	2.17E+08	2.04E+08	7.49E+07	7.83E+07	9.08E+07	1.22E+08	8.73E+07	1.91E+08	4.7E+07	1.16E+08	1.51E+08	1.06E+08	1.58E+08	1.82E+08	1.72E+08	2.03E+08	3.65E+07	1.56E+08	1.56E+07	1.91E+07	1.81E+07	8.08E+07	4.05E+07	7.54E+07	1.57E+08	2E+08	9.19E+06	1.71E+08	8.76E+07	1.01E+08	1.06E+08	9.4E+07	1.25E+08
ADP	5.64E+05	3.17E+05	8.91E+05	1.31E+06	9.72E+05	4.94E+06	4E+05	1.24E+06	1.38E+06	5.96E+05	6.92E+05	6.73E+06	1.03E+06	7.32E+06	2.14E+07	1.29E+07	6.43E+05	4.95E+06	1.14E+06	1.3E+07	1.4E+06	2.39E+07	7.36E+05	8.6E+06	1.21E+07	1.43E+07	1.83E+07	1.89E+07	2.77E+07	2.41E+07	6.94E+05	1.75E+07	2.23E+05	4.28E+05	1.78E+05	1.02E+06	5.36E+05	1.47E+06	1.53E+07	2.53E+07	3.67E+04	1.65E+07	1.89E+06	1.87E+06	1.13E+07	6.46E+06	1.26E+07
ALANINE/SARCOSINE	5.53E+08	3.68E+08	4.37E+08	5.22E+08	3.73E+08	5.62E+08	4.05E+08	4.69E+08	5.03E+08	4.3E+08	4.9E+08	7.34E+08	5.98E+08	5.47E+08	1.09E+09	8.55E+08	5.17E+08	7.57E+08	5.51E+08	5.62E+08	8.55E+08	8.72E+08	4.86E+08	9.06E+08	6.78E+08	9.07E+08	7.85E+08	8.71E+08	1.03E+09	9.93E+08	5.67E+08	8.66E+08	1.64E+08	2.81E+08	2.3E+08	9.37E+08	5.6E+08	7.17E+08	8.17E+08	1.29E+09	3.05E+08	7.37E+08	4.86E+08	6.39E+08	7.94E+08	6.39E+08	6.03E+08
ALDO/KETO-HEXOSE	1.04E+07	1.84E+07	1.77E+07	1.81E+07	1.72E+07	2.22E+07	1.55E+07	1.65E+07	1.66E+07	1.72E+07	1.68E+07	2.45E+07	1.27E+07	2.28E+07	2.58E+07	2.94E+07	1.94E+07	1.66E+07	2.23E+07	2.22E+07	1.23E+07	3.36E+07	1.83E+07	2.11E+07	1.8E+07	2.36E+07	2.48E+07	3.02E+07	3.58E+07	2.46E+07	1.8E+07	3.25E+07	2.77E+07	2.18E+07	2.63E+07	8.96E+06	1.77E+07	1.28E+07	3.37E+07	2.08E+07	5.35E+07	2.56E+07	1.56E+07	1.51E+07	2.56E+07	2.07E+07	2.36E+07
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE_1	7.89E+07	4.37E+07	6.33E+07	5.28E+07	5.16E+07	3.26E+07	7.31E+07	4.88E+07	6.74E+07	8.53E+07	1.05E+08	2.15E+07	9.05E+07	2.9E+07	7.92E+06	7.2E+06	1.01E+08	6.38E+07	8.84E+07	2.9E+07	1.53E+08	8.11E+06	1.37E+08	1.19E+08	4.13E+07	2.84E+07	2.62E+06	6.8E+06	1.51E+07	8.95E+06	1.79E+08	9.14E+06	1.06E+07	4.22E+07	3.05E+07	1.93E+08	1.67E+08	1.46E+08	9.72E+06	1.01E+07	2.87E+06	8.73E+06	3.84E+07	5.27E+07	1.48E+07	4.7E+07	2.04E+07
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE_2	2.09E+07	8.69E+06	1.11E+07	1.54E+07	1.26E+07	8.17E+06	1.98E+07	1.23E+07	2E+07	2.3E+07	2.94E+07	1.04E+07	1.75E+07	6.3E+06	1.39E+07	1.09E+07	2.9E+07	1.78E+07	2.16E+07	1.22E+07	4.88E+07	1.89E+07	4.23E+07	3.64E+07	1.7E+07	8.52E+06	1.33E+07	1.57E+07	3.43E+07	2.4E+07	5.1E+07	1.28E+07	1.07E+07	1.24E+07	1.1E+07	5.53E+07	4.77E+07	4.76E+07	1.37E+07	2.69E+07	2.81E+07	3.25E+07	1.38E+07	1.34E+07	9.14E+06	1.13E+07	1.38E+07
ASPARTATE	2.28E+08	1.84E+08	2.32E+08	1.6E+08	2.03E+08	1.69E+08	2.05E+08	1.79E+08	1.88E+08	2.01E+08	2.34E+08	2.03E+08	2.08E+08	2.39E+08	2.17E+08	2.08E+08	2.03E+08	2.25E+08	2.32E+08	2.62E+08	3.2E+08	3.15E+08	1.91E+08	2.44E+08	3.24E+08	2.94E+08	3.38E+08	2.56E+08	3.44E+08	2.43E+08	2.76E+08	3.37E+08	1.9E+08	2.58E+08	1.95E+08	2.33E+08	2.61E+08	2.81E+08	2.99E+08	2.09E+08	3.16E+08	2.03E+08	2.23E+08	1.89E+08	1.92E+08	2.39E+08	2.48E+08
Caffeine-D3	6.37E+06	6.39E+06	6.41E+06	6.04E+06	6.61E+06	6.23E+06	6.61E+06	5.91E+06	5.6E+06	6.55E+06	6.59E+06	6.3E+06	6.39E+06	6.19E+06	6.07E+06	6.43E+06	6.43E+06	6.62E+06	6.41E+06	6.56E+06	6.56E+06	6.24E+06	6.49E+06	6.43E+06	6.61E+06	6.61E+06	6.29E+06	6.35E+06	6.22E+06	6.14E+06	6.43E+06	6.42E+06	6.69E+06	6.33E+06	6.8E+06	6.53E+06	6.6E+06	6.51E+06	6.39E+06	6.2E+06	6.53E+06	6.52E+06	6.58E+06	6.36E+06	6.34E+06	6.83E+06	6.49E+06
CITRATE	6.26E+06	3.76E+06	9.48E+06	1.09E+07	8.76E+06	2.24E+07	3.54E+06	8.3E+06	7.5E+06	5.1E+06	5.53E+06	1.36E+08	8.75E+06	5.34E+07	3.14E+08	2.58E+08	8.45E+06	2.31E+07	1.66E+07	1.19E+08	1.36E+07	3.16E+08	4E+06	4.69E+07	9.25E+07	1.5E+08	2.7E+08	2.65E+08	3.05E+08	3.28E+08	7.65E+06	2.66E+08	2.68E+07	7.26E+06	1.31E+07	1.42E+07	9.34E+06	1.3E+07	2.84E+08	3.35E+08	4.22E+07	2.51E+08	1.44E+07	1.34E+07	1.89E+08	2.56E+07	1.28E+08
CITRULLINE	3.15E+07	1.73E+07	2.09E+07	1.96E+07	1.7E+07	1.89E+07	2.72E+07	1.61E+07	2.5E+07	2.51E+07	2.78E+07	2.35E+07	2.9E+07	1.99E+07	1.13E+08	5.91E+07	3.22E+07	2.89E+07	2.29E+07	2.14E+07	3.17E+07	6.58E+07	3.35E+07	2.84E+07	2.09E+07	2.44E+07	3.94E+07	7.16E+07	5.8E+07	7.5E+07	2.87E+07	4.23E+07	3.66E+06	6.43E+06	5.26E+06	3.13E+07	2.85E+07	3.2E+07	3.64E+07	1.28E+08	7.22E+06	2.94E+07	2.09E+07	2.12E+07	2.46E+07	2.63E+07	2.08E+07
CYS-GLY	7.16E+05	1.21E+06	1.8E+05	6.04E+05	7.87E+05	3.87E+05	1.56E+06	9.24E+05	4.2E+05	2.17E+06	2.89E+06	3.91E+05	2.52E+06	1.89E+06	8.37E+05	2.41E+06	4.74E+06	1.29E+06	2.14E+06	3.5E+06	2.56E+06	2.16E+06	3.56E+06	2.44E+06	4.04E+06	1.69E+06	1.22E+06	3.99E+06	8.34E+06	3.48E+06	1.41E+06	7.88E+05	3E+06	3.17E+06	3.05E+06	1.94E+06	2.29E+06	2.32E+06	3.17E+05	6.22E+05	4.78E+06	3.29E+06	6.01E+05	2.12E+05	3.89E+05	1.71E+06	3.09E+06
CYTIDINE	3.3E+06	2.4E+06	3.23E+06	1.89E+06	3.03E+06	9.73E+05	3.2E+06	9.56E+05	1.28E+06	1.09E+06	1.34E+06	1.45E+06	1.35E+06	7.85E+05	5.31E+06	2.81E+06	1.27E+06	1.57E+06	1.39E+06	9.1E+05	2.62E+06	3.66E+06	9.47E+05	9.78E+05	1.35E+06	1.09E+06	4.93E+06	2.61E+06	3.45E+06	4.74E+06	1.37E+06	3.09E+06	6.69E+05	7.29E+05	5.5E+05	2.2E+06	1.28E+06	2.14E+06	5.05E+06	9.43E+06	4.65E+05	3.02E+06	2.69E+06	2.48E+06	2.03E+06	9.78E+05	1.24E+06
CYTOSINE	9.33E+05	8.55E+05	1.01E+06	5.96E+05	9.32E+05	9.84E+05	9.43E+05	8.01E+05	7.9E+05	8.53E+05	1.08E+06	9.85E+05	1.16E+06	7.98E+05	2.25E+06	2.1E+06	1.29E+06	1.22E+06	6.81E+05	1.06E+06	8.78E+05	1.86E+06	9.36E+05	1.08E+06	1.15E+06	1.48E+06	1.68E+06	1.92E+06	1.9E+06	2E+06	1.13E+06	1.9E+06	1.51E+06	1.24E+06	1.21E+06	7.14E+05	1.25E+06	7.86E+05	1.69E+06	2.23E+06	1.16E+06	1.67E+06	6.72E+05	8.2E+05	1.25E+06	7.61E+05	1.12E+06
D-(+)-RAFFINOSE	2.85E+06	2.38E+06	2.78E+06	2.82E+06	2.79E+06	3.2E+06	1.12E+06	2.54E+06	2.27E+06	2.27E+06	2.54E+06	1.42E+06	2.94E+06	3.5E+06	7.67E+06	4.3E+06	4.4E+06	3.13E+06	3.3E+06	3.53E+06	3.04E+06	5.14E+06	2.25E+06	3.21E+06	3.57E+06	4.28E+06	4.01E+06	3.81E+06	8.62E+06	3.45E+06	2.27E+06	6.71E+06	3.89E+06	2.69E+06	5.1E+06	2.62E+06	2.63E+06	2.91E+06	5.12E+06	3.75E+06	3.02E+06	3.35E+06	2.94E+06	3.1E+06	3.36E+06	3.54E+06	3.49E+06
GLUTARATE	1.63E+06	9.99E+05	1.21E+06	1.06E+06	1.17E+06	7.66E+05	1.3E+06	8.89E+05	1.48E+06	1.77E+06	2.19E+06	8.54E+05	1.99E+06	9.2E+05	1E+06	1.09E+06	2.57E+06	1.32E+06	2.52E+06	8.2E+05	3.75E+06	1.12E+06	3.13E+06	2.64E+06	1.35E+06	1.2E+06	1.36E+06	9.92E+05	1.37E+06	9.46E+05	5.16E+06	1.08E+06	9.15E+05	3.45E+06	3.12E+06	3.87E+06	4.49E+06	3.77E+06	1.25E+06	1.01E+06	1.02E+05	7.01E+05	9.02E+05	1.08E+06	6.05E+05	1.08E+06	5.26E+05
GUANINE	2.98E+07	3.54E+07	3.56E+07	2.91E+07	3.55E+07	1.13E+07	2.84E+07	3.18E+07	2.36E+07	2.72E+07	3.02E+07	1.15E+07	3.35E+07	8.62E+06	1.18E+07	1.04E+07	2.55E+07	3.12E+07	3.47E+07	7.53E+06	4.17E+07	1.22E+07	2.68E+07	2.54E+07	1.69E+07	2.43E+07	1.41E+07	8.86E+06	1.58E+07	1.33E+07	3.64E+07	1.24E+07	1.07E+07	1.39E+07	1.2E+07	4.74E+07	2.47E+07	3.35E+07	1.56E+07	1.52E+07	3.47E+07	9.32E+06	1.93E+07	1.73E+07	7.87E+06	2.36E+07	7.18E+06
Guanosine	9.3E+06	8.53E+06	9.74E+06	7.62E+06	1.09E+07	7.9E+06	8.38E+06	6.49E+06	7.23E+06	6.09E+06	6.38E+06	1.14E+07	7.75E+06	6.94E+06	2.26E+07	1.99E+07	6.79E+06	8.84E+06	8.36E+06	9.56E+06	9.94E+06	1.74E+07	5.65E+06	7.41E+06	1.1E+07	8.03E+06	1.89E+07	1.86E+07	1.51E+07	1.93E+07	7.76E+06	1.56E+07	4.11E+06	4.47E+06	3.71E+06	1.05E+07	6.84E+06	7.93E+06	1.83E+07	2.48E+07	3.45E+06	1.56E+07	1.1E+07	9.72E+06	1.2E+07	8.08E+06	1.2E+07
GUANOSINE 5'-MONOPHOSPHATE	2.53E+06	2.16E+06	4.39E+06	4.78E+06	4.93E+06	3.08E+06	2.23E+06	3.74E+06	2.31E+06	4.17E+06	4.39E+06	9.76E+06	6.81E+06	6.35E+06	2.05E+07	1.78E+07	5.79E+06	6.02E+06	7.95E+06	1.08E+07	7.21E+06	1.86E+07	3.62E+06	8.7E+06	1.2E+07	8.73E+06	1.72E+07	1.73E+07	1.83E+07	2.18E+07	3.31E+06	1.57E+07	7.97E+05	1.57E+06	6.95E+05	6.92E+06	3.38E+06	6.39E+06	1.81E+07	2.08E+07	1.14E+05	1.48E+07	7.53E+06	7.91E+06	1.01E+07	7.65E+06	1.14E+07
HEXOSE-6-PHOSPHATE	7.49E+05	1.92E+06	2.78E+06	9.6E+05	1.9E+06	1E+06	1.25E+06	1.13E+06	1.47E+06	1.62E+06	2.77E+06	3.38E+06	2.89E+06	3.23E+06	3.92E+06	4.28E+06	3.2E+06	1.65E+06	3.06E+06	3.52E+06	3.2E+06	4.8E+06	1.59E+06	3.18E+06	3.69E+06	3.83E+06	3.84E+06	4.16E+06	4.71E+06	4.41E+06	1.01E+06	4.53E+06	6.16E+06	4.87E+06	5.36E+06	8.93E+05	1.25E+06	2.9E+06	4.06E+06	3.94E+06	2.29E+06	3.77E+06	3.25E+06	3.07E+06	3.45E+06	3.69E+06	3.72E+06
HEXOSE-DISACCHARIDE	1.33E+08	1.19E+08	1.29E+08	1.34E+08	1.27E+08	1.36E+08	1.13E+08	1.22E+08	1.17E+08	1.15E+08	1.23E+08	1.46E+08	1.35E+08	1.41E+08	1.44E+08	1.46E+08	1.32E+08	1.35E+08	1.49E+08	1.36E+08	1.33E+08	1.37E+08	1.16E+08	1.45E+08	1.48E+08	1.53E+08	1.41E+08	1.4E+08	1.47E+08	1.44E+08	1.06E+08	1.48E+08	8.62E+07	9.24E+07	1.04E+08	1.25E+08	1.12E+08	1.22E+08	1.49E+08	1.48E+08	9.04E+07	1.29E+08	1.37E+08	1.33E+08	1.27E+08	1.43E+08	1.33E+08
HOMOCYSTEINE	7.86E+05	5.74E+05	8.1E+05	1.72E+05	5.04E+05	4.88E+05	3.92E+05	9.76E+05	1.25E+06	8.64E+05	1.1E+06	1.03E+06	1.82E+06	4.37E+05	2.12E+06	1.34E+06	8.36E+05	1.7E+06	1.08E+06	7.45E+05	2.97E+06	1.32E+06	1.44E+06	2.37E+06	1.58E+06	2.14E+06	1.96E+06	1.53E+06	2.87E+06	1.79E+06	2.91E+06	1.48E+06	1.34E+05	1.19E+06	8.76E+05	3.27E+06	2.05E+06	2.54E+06	4.66E+05	2.76E+06	7.61E+05	7.11E+05	6.28E+05	8.89E+05	7.18E+05	1.01E+06	2.18E+05
ISOCITRIC ACID	8.2E+05	5.54E+05	9.13E+05	9.05E+05	8.72E+05	1.1E+06	6.56E+05	8.58E+05	1.03E+06	7.35E+05	9.85E+05	1.6E+06	9.43E+05	1.36E+06	2.22E+06	1.65E+06	9.36E+05	1.65E+06	1.19E+06	1.57E+06	1.44E+06	3.86E+06	7.73E+05	1.7E+06	1.41E+06	2.25E+06	3.26E+06	3.55E+06	4.01E+06	3.87E+06	1.14E+06	3.82E+06	1.39E+05	5.69E+05	2.13E+05	1.5E+06	1.3E+06	1.4E+06	3.72E+06	2.95E+06	6.89E+04	1.62E+06	1.26E+06	1.15E+06	2.5E+06	4.96E+05	1.68E+06
LEUCINE	1.25E+08	9.12E+07	1.39E+08	1.18E+08	1.1E+08	1.84E+08	9.66E+07	1.13E+08	1.17E+08	9.49E+07	1.09E+08	2.99E+08	1.45E+08	2.04E+08	4.41E+08	4.02E+08	1.25E+08	2.02E+08	1.6E+08	2.28E+08	2.7E+08	4.06E+08	9.64E+07	3.09E+08	2.62E+08	3.43E+08	3.88E+08	3.72E+08	4.22E+08	4.19E+08	1.6E+08	3.55E+08	8.25E+07	9.73E+07	8.18E+07	2.08E+08	1.47E+08	2.23E+08	3.87E+08	4.73E+08	2.15E+08	3.02E+08	1.74E+08	1.82E+08	2.72E+08	2.21E+08	2.49E+08
L-GLUTAMINE	1.25E+09	1.02E+09	1.02E+09	1.51E+09	1.28E+09	1.05E+09	1.13E+09	1.16E+09	1.02E+09	7.42E+08	9.18E+08	9.66E+08	1.18E+09	7.72E+08	1.77E+09	9.24E+08	1.01E+09	1.26E+09	1.37E+09	1.08E+09	8.77E+08	1.19E+09	9.29E+08	8.6E+08	1.49E+09	9.51E+08	7.36E+08	1.21E+09	9.91E+08	1.45E+09	9.25E+08	7.61E+08	1.08E+08	2.09E+08	1.56E+08	1.07E+09	9.56E+08	7.51E+08	8.3E+08	2.32E+09	9.24E+08	1.24E+09	1.48E+09	1.13E+09	8E+08	1.23E+09	1.04E+09
L-Isoleucine	1.28E+08	9.65E+07	1.42E+08	1.13E+08	1.14E+08	1.45E+08	1.18E+08	1.04E+08	1.13E+08	1.05E+08	1.16E+08	2.16E+08	1.54E+08	1.66E+08	3.71E+08	3.03E+08	1.66E+08	1.5E+08	1.7E+08	1.85E+08	2.27E+08	3.33E+08	1.28E+08	2.79E+08	2.11E+08	2.66E+08	3.51E+08	3.01E+08	4.09E+08	3.56E+08	1.51E+08	3.11E+08	9.54E+07	1E+08	9.86E+07	1.94E+08	1.41E+08	1.95E+08	3.48E+08	4.13E+08	2.15E+08	2.45E+08	1.37E+08	1.5E+08	2.04E+08	1.75E+08	1.84E+08
L-METHIONINE	2.61E+08	1.76E+08	1.83E+08	1.99E+08	2.09E+08	1.58E+08	1.91E+08	2.06E+08	1.97E+08	1.58E+08	1.74E+08	1.75E+08	2.55E+08	1.28E+08	2.46E+08	2.17E+08	3.56E+08	2.37E+08	3.18E+08	1.39E+08	3.54E+08	2.59E+08	2.88E+08	3.21E+08	2.18E+08	2.8E+08	2.96E+08	1.82E+08	3.21E+08	2.86E+08	3.13E+08	2.47E+08	7.61E+07	1.21E+08	1.03E+08	4.04E+08	2.85E+08	2.98E+08	3.15E+08	3.2E+08	9.05E+07	2.03E+08	1.72E+08	1.71E+08	1.6E+08	2.06E+08	1.31E+08
L-PROLINE	1.64E+08	1.15E+08	2.07E+08	1.33E+08	1.3E+08	1.65E+08	1.15E+08	1.2E+08	1.45E+08	1.34E+08	1.25E+08	2.49E+08	1.34E+08	1.41E+08	8.8E+08	8.22E+08	1.74E+08	1.55E+08	1.51E+08	1.82E+08	1.88E+08	6.33E+08	1.42E+08	2E+08	1.9E+08	2.06E+08	6.28E+08	5.66E+08	5.12E+08	6.67E+08	1.57E+08	4.97E+08	9.24E+07	8.47E+07	9.76E+07	2.31E+08	1.53E+08	1.57E+08	5.59E+08	2.12E+09	4.87E+08	2.95E+08	1.29E+08	1.39E+08	2.93E+08	1.99E+08	2.98E+08
L-TYROSINE	1.29E+08	1.11E+08	1.47E+08	1.38E+08	1.34E+08	1.76E+08	1.26E+08	1.16E+08	1.09E+08	1.06E+08	1.26E+08	2.42E+08	1.64E+08	2.21E+08	4.32E+08	3.84E+08	1.42E+08	1.76E+08	1.69E+08	2.7E+08	2.2E+08	4.84E+08	1.11E+08	2.38E+08	2.48E+08	2.93E+08	4.22E+08	3.78E+08	4.42E+08	4.62E+08	1.4E+08	3.74E+08	6.9E+07	8.41E+07	7.52E+07	1.87E+08	1.38E+08	1.8E+08	4.15E+08	5.04E+08	1.53E+08	3.11E+08	1.81E+08	1.92E+08	2.43E+08	2.16E+08	2.68E+08
L-Valine or L-Norvaline	3.16E+08	2.29E+08	3.42E+08	3.39E+08	2.99E+08	4.75E+08	2.69E+08	2.95E+08	3.47E+08	2.71E+08	3.06E+08	8.16E+08	3.93E+08	5.71E+08	1.69E+09	1.22E+09	3.32E+08	4.98E+08	4.38E+08	6.92E+08	5.71E+08	1.38E+09	2.76E+08	8.65E+08	8.14E+08	9.45E+08	1.37E+09	1.31E+09	1.68E+09	1.47E+09	3.5E+08	1.32E+09	1.41E+08	1.94E+08	1.69E+08	5.74E+08	3.32E+08	4.98E+08	1.37E+09	1.85E+09	4.18E+08	8.98E+08	4.39E+08	4.84E+08	8.22E+08	5.55E+08	7.22E+08
METHYL BETA-D-GALACTOSIDE	4.97E+06	6.13E+06	2.1E+06	2.73E+05	2.64E+06	1.68E+05	6.6E+06	1.72E+05	1.57E+06	6.68E+06	5.04E+06	2.84E+05	3.72E+06	2.81E+05	1.21E+05	8.87E+04	6.74E+06	2E+05	2.01E+06	1.3E+05	3.44E+06	3.97E+05	1.06E+07	1.65E+05	4.31E+05	3.78E+05	2.79E+05	1.71E+05	4.44E+05	1.2E+05	4.37E+06	3.16E+05	1.01E+07	6.66E+06	6.88E+06	1.84E+06	3.75E+06	2.53E+06	3.47E+05	5.32E+04	8.39E+06	4.93E+04	1.54E+06	9.29E+04	2.84E+05	3.33E+05	2.73E+05
N(PAI)-METHYL-L-HISTIDINE	8.77E+06	7.1E+06	8.56E+06	8.84E+06	8.92E+06	9.09E+06	6.22E+06	9.16E+06	7.31E+06	6.51E+06	7.23E+06	1.1E+07	8.65E+06	8.98E+06	1.52E+07	1.41E+07	1.17E+07	9.34E+06	9.51E+06	9.57E+06	9.75E+06	1.71E+07	7.62E+06	8.66E+06	9.4E+06	8.94E+06	1.28E+07	1.57E+07	1.54E+07	1.6E+07	8.18E+06	1.27E+07	1.35E+07	1.03E+07	1.2E+07	9.28E+06	9.65E+06	9.12E+06	1.24E+07	1.84E+07	7.49E+06	1.35E+07	8.51E+06	9.56E+06	1.5E+07	9.61E+06	1.1E+07
N-ACETYLPUTRESCINE	5.95E+05	5E+05	1.01E+06	9.52E+05	8.25E+05	1.19E+06	4.13E+05	9.26E+05	9.52E+05	3.43E+05	8.81E+05	3.5E+06	1.18E+06	1.42E+06	1.8E+07	1.14E+07	1.2E+06	1.27E+06	1.44E+06	3.38E+06	5.42E+06	1.32E+07	9.35E+05	3.16E+06	5.64E+06	5.43E+06	1.24E+07	1.19E+07	2.32E+07	1.63E+07	2.04E+06	1.6E+07	7.65E+05	1.11E+06	1.38E+06	2.49E+06	2.2E+06	2.29E+06	1.34E+07	2.45E+07	2.51E+06	6.84E+06	1.16E+06	1.75E+06	6.12E+06	1.75E+06	3.16E+06
NALPHA-ACETYL-L-LYSINE	1.02E+07	5.5E+06	1.28E+07	9.9E+06	1.1E+07	2.27E+07	6.11E+06	1.03E+07	1.14E+07	8.7E+06	9.36E+06	4.55E+07	1.55E+07	3.98E+07	5.69E+07	5.65E+07	1.09E+07	2.2E+07	1.78E+07	4.43E+07	4.84E+07	6.21E+07	7.56E+06	7.19E+07	6.11E+07	6.41E+07	1E+08	5.02E+07	1.12E+08	5.84E+07	2.37E+07	9.13E+07	5.14E+06	8.15E+06	7.64E+06	3.81E+07	1.75E+07	3.58E+07	9.53E+07	5.2E+07	1.52E+07	5.04E+07	1.73E+07	2.36E+07	4.48E+07	2.81E+07	4.84E+07
N-METHYL-D-ASPARTIC ACID	1.11E+09	8.26E+08	1E+09	1.07E+09	9.02E+08	1.18E+09	8.93E+08	9.66E+08	1.02E+09	9.33E+08	1.02E+09	1.81E+09	1.24E+09	1.34E+09	2.74E+09	2.13E+09	1.12E+09	1.47E+09	1.28E+09	1.58E+09	1.84E+09	2.53E+09	9.18E+08	1.87E+09	1.89E+09	2.16E+09	2.48E+09	2.37E+09	2.9E+09	2.63E+09	1.2E+09	2.43E+09	5.14E+08	7.06E+08	6.57E+08	1.79E+09	1.17E+09	1.62E+09	2.34E+09	3.3E+09	1.24E+09	1.94E+09	1.18E+09	1.33E+09	1.8E+09	1.4E+09	1.59E+09
PHENETHYLAMINE	4.51E+06	4.34E+06	4.85E+06	4.62E+06	4.47E+06	4.94E+06	4.26E+06	4.46E+06	3.83E+06	3.74E+06	3.2E+06	5.04E+06	3.45E+06	4.37E+06	5.21E+06	5.13E+06	3.7E+06	4.94E+06	4.13E+06	4.42E+06	4.53E+06	5.49E+06	3.98E+06	4.39E+06	3.97E+06	4.57E+06	5.54E+06	4.89E+06	5.78E+06	5.16E+06	4.63E+06	4.52E+06	4.71E+06	5.37E+06	4.7E+06	3.66E+06	4.38E+06	4.79E+06	5.6E+06	5.84E+06	5.04E+06	5.53E+06	4.62E+06	4.96E+06	5.15E+06	4.36E+06	5.51E+06
Phenylalanine	5.74E+07	4.79E+07	6.66E+07	5.04E+07	4.57E+07	9.03E+07	4.75E+07	4.74E+07	4.23E+07	4.31E+07	5.03E+07	1.47E+08	6.37E+07	1.08E+08	3.14E+08	2.34E+08	4.81E+07	8.57E+07	5.64E+07	1.21E+08	1.02E+08	3.23E+08	4.39E+07	1E+08	1.23E+08	1.46E+08	2.61E+08	2.39E+08	3.15E+08	3.15E+08	6.68E+07	2.31E+08	4.33E+07	4.82E+07	4.06E+07	6.81E+07	6.39E+07	9.13E+07	2.65E+08	3.64E+08	1.32E+08	2.1E+08	7.11E+07	8.93E+07	1.59E+08	1.02E+08	1.41E+08
Phenylalanine-HCOOH	1.06E+07	8.67E+06	1.22E+07	9.16E+06	8.18E+06	1.68E+07	8.52E+06	8.54E+06	7.66E+06	7.68E+06	9E+06	2.7E+07	1.17E+07	1.98E+07	5.93E+07	4.34E+07	8.82E+06	1.55E+07	1.02E+07	2.23E+07	1.85E+07	6.01E+07	7.93E+06	1.84E+07	2.25E+07	2.7E+07	4.83E+07	4.43E+07	5.94E+07	5.87E+07	1.21E+07	4.32E+07	7.84E+06	8.93E+06	7.3E+06	1.22E+07	1.16E+07	1.67E+07	5.04E+07	6.97E+07	2.46E+07	3.86E+07	1.29E+07	1.63E+07	2.92E+07	1.87E+07	2.58E+07
PHOSPHOCHOLINE	4.37E+07	3.39E+07	6.28E+07	4.31E+07	5.17E+07	7.24E+07	3.05E+07	5.27E+07	4.29E+07	5.3E+07	5.67E+07	1.96E+08	6.92E+07	1.39E+08	2.16E+08	3.16E+08	5.08E+07	7.51E+07	6.36E+07	1.6E+08	1.16E+08	3.92E+08	3.81E+07	1.66E+08	1.43E+08	2.35E+08	5E+08	2.91E+08	4.47E+08	3.02E+08	7.25E+07	4.19E+08	9.41E+07	7.92E+07	8.65E+07	1.02E+08	7.8E+07	1.19E+08	4.61E+08	1.81E+08	8.01E+07	2.69E+08	6.22E+07	7.8E+07	2.63E+08	9.75E+07	1.95E+08
PICOLINIC ACID	6.44E+06	6.6E+06	7.31E+06	5.76E+06	6.58E+06	5.64E+06	5.59E+06	5.27E+06	5.44E+06	5.87E+06	5.97E+06	6.85E+06	7.75E+06	5.02E+06	9.67E+06	9.09E+06	8.17E+06	7.45E+06	6.02E+06	4.44E+06	1.25E+07	9.13E+06	6.49E+06	7.99E+06	6.72E+06	6.74E+06	1.07E+07	9.91E+06	6.39E+06	7.54E+06	7.14E+06	9.09E+06	5.04E+06	5.94E+06	6.61E+06	8.99E+06	7.25E+06	9.9E+06	9.5E+06	1.39E+07	3.84E+06	6.96E+06	9.22E+06	8.16E+06	5.32E+06	7.72E+06	4.97E+06
PIPECOLATE	7.15E+06	3.54E+06	6.33E+06	4.82E+06	4.38E+06	5.71E+06	5.38E+06	4.59E+06	5.63E+06	6.08E+06	6.93E+06	1.39E+07	7.66E+06	8.67E+06	5.47E+07	3.28E+07	7.53E+06	8.79E+06	7.39E+06	8.88E+06	1.83E+07	3.12E+07	7.16E+06	1.98E+07	1.37E+07	1.94E+07	3.29E+07	2.82E+07	7.05E+07	3.04E+07	1.25E+07	2.49E+07	3.08E+06	5.77E+06	5.02E+06	1.72E+07	1.14E+07	1.49E+07	3.17E+07	1.72E+08	1.31E+07	1.19E+07	5.13E+06	6.8E+06	1.25E+07	8.62E+06	7.94E+06
PYRIDOXAL	5.32E+05	4.57E+05	6.98E+05	4.87E+05	5.85E+05	2.92E+05	2.96E+05	2.19E+05	2.1E+05	5.1E+05	4.54E+05	3.59E+05	5.18E+05	4.65E+05	8.1E+05	9.58E+05	1.47E+06	3.57E+05	4.1E+05	6.04E+05	5.43E+05	1.15E+06	5.34E+05	3.19E+05	9.89E+05	3.07E+05	2.24E+05	1.25E+06	8.16E+05	6.55E+05	5.48E+05	1.47E+06	2.22E+06	1.04E+06	1.27E+06	8.15E+05	8.63E+05	4.72E+05	8.4E+05	2.3E+06	2E+06	1.64E+05	5.41E+05	4.51E+05	3.65E+05	6E+05	8.79E+05
QUINATE	3.12E+05	3.85E+05	4.33E+05	3.48E+05	4.64E+05	5.04E+05	3.69E+05	7.61E+04	3.12E+05	1.92E+05	3.85E+05	9.19E+05	3.87E+05	1.17E+06	2.36E+06	2.24E+06	3.97E+05	7.01E+05	4.98E+05	1.62E+06	4.43E+05	3.31E+06	4.72E+05	7.97E+05	1.47E+06	1.38E+06	2.82E+06	2.61E+06	2.76E+06	2.69E+06	3.87E+05	2.86E+06	7.06E+04	8.01E+04	1.72E+05	2.95E+05	3.09E+05	3.09E+05	2.6E+06	2.07E+06	5.6E+04	1.6E+06	7.33E+05	2.32E+05	1.29E+06	6.92E+05	1.83E+06
S-(5'-ADENOSYL)-L-METHIONINE	3.19E+06	2.13E+06	2.96E+06	2.86E+06	2.53E+06	3.66E+06	1.75E+06	1.86E+06	2.14E+06	2.6E+06	2.92E+06	5.59E+06	3.54E+06	3.99E+06	9.3E+06	6.73E+06	3.01E+06	3.78E+06	4.16E+06	4.58E+06	5.94E+06	8.74E+06	2.63E+06	7.01E+06	6.01E+06	7.72E+06	1.09E+07	7.39E+06	1.19E+07	4.67E+06	3.16E+06	8.76E+06	8.5E+05	1.41E+06	1.32E+06	5.93E+06	3.33E+06	4.8E+06	1.14E+07	1.32E+07	8.44E+05	2.93E+06	3.56E+06	4.13E+06	5.75E+06	4.08E+06	5.17E+06
SUCCINATE	2.17E+07	1.68E+07	2.45E+07	2.69E+07	2.33E+07	3.33E+07	1.66E+07	2.29E+07	2.25E+07	1.77E+07	1.74E+07	4.1E+07	2.28E+07	3.27E+07	5.24E+07	4.51E+07	1.57E+07	3.24E+07	2.44E+07	3.66E+07	2.46E+07	5.07E+07	1.35E+07	3.66E+07	3.67E+07	4.09E+07	4.43E+07	4.38E+07	4.44E+07	5.25E+07	1.59E+07	4.04E+07	7.21E+06	9.03E+06	8.48E+06	2.27E+07	1.29E+07	2.09E+07	4.22E+07	5.61E+07	4.6E+06	4.47E+07	3.09E+07	3.54E+07	3.78E+07	3.6E+07	3.82E+07
THREONINE/HOMOSERINE	1.11E+08	8.59E+07	1.11E+08	9.95E+07	9.77E+07	1.25E+08	9.46E+07	9.86E+07	1.08E+08	1.03E+08	1.11E+08	1.83E+08	1.32E+08	1.48E+08	2.3E+08	2.23E+08	1.41E+08	1.4E+08	1.49E+08	1.54E+08	1.94E+08	2.29E+08	1.1E+08	2.2E+08	1.86E+08	2.33E+08	2.55E+08	2.17E+08	2.91E+08	2.32E+08	1.35E+08	2.41E+08	8.07E+07	9.61E+07	8.62E+07	1.76E+08	1.36E+08	1.79E+08	2.46E+08	2.19E+08	1.48E+08	1.75E+08	1.2E+08	1.21E+08	1.81E+08	1.51E+08	1.49E+08
Tryptophan	2.12E+07	1.81E+07	2.25E+07	2.14E+07	2.33E+07	2.2E+07	1.91E+07	1.63E+07	1.65E+07	1.87E+07	2.28E+07	3.03E+07	2.98E+07	2.35E+07	5.77E+07	3.98E+07	2.5E+07	2.65E+07	3.03E+07	3.03E+07	4.57E+07	4.91E+07	2.48E+07	4.24E+07	3.48E+07	3.47E+07	3.62E+07	4.22E+07	5.27E+07	5.74E+07	3.46E+07	4.02E+07	1.64E+07	2.23E+07	1.94E+07	3.92E+07	3.55E+07	3.73E+07	3.79E+07	7.21E+07	3.92E+07	3.89E+07	2.48E+07	2.69E+07	3.38E+07	2.93E+07	3.34E+07
Tryptophan-2,3,3-D3	4E+07	4.41E+07	4.27E+07	3.94E+07	4.5E+07	3.99E+07	4.39E+07	3.87E+07	3.56E+07	4.58E+07	4.69E+07	3.9E+07	4.34E+07	4.12E+07	4.09E+07	3.91E+07	4.26E+07	4.62E+07	4.72E+07	4.47E+07	4.91E+07	3.55E+07	4.64E+07	4.55E+07	4.8E+07	4.79E+07	3.88E+07	3.88E+07	4.32E+07	4.08E+07	4.69E+07	4.09E+07	4.94E+07	4.68E+07	4.85E+07	4.67E+07	4.7E+07	4.77E+07	4.08E+07	3.39E+07	4.96E+07	4.16E+07	4.25E+07	4.36E+07	3.99E+07	4.74E+07	4.42E+07
Tryptophan-2,3,3-D3-NH3	1.31E+07	1.43E+07	1.39E+07	1.27E+07	1.44E+07	1.32E+07	1.4E+07	1.22E+07	1.11E+07	1.45E+07	1.51E+07	1.21E+07	1.43E+07	1.35E+07	1.34E+07	1.27E+07	1.42E+07	1.47E+07	1.52E+07	1.43E+07	1.56E+07	1.15E+07	1.55E+07	1.43E+07	1.54E+07	1.54E+07	1.22E+07	1.25E+07	1.41E+07	1.31E+07	1.53E+07	1.37E+07	1.57E+07	1.54E+07	1.56E+07	1.5E+07	1.57E+07	1.55E+07	1.33E+07	1.13E+07	1.59E+07	1.31E+07	1.37E+07	1.4E+07	1.28E+07	1.53E+07	1.4E+07
Tryptophan-NH3	7.26E+06	6.43E+06	7.89E+06	7.46E+06	8.2E+06	7.56E+06	6.87E+06	5.73E+06	5.98E+06	6.73E+06	7.77E+06	1.09E+07	1.03E+07	7.93E+06	2.03E+07	1.41E+07	8.24E+06	9.27E+06	1.08E+07	1.06E+07	1.6E+07	1.66E+07	8.27E+06	1.51E+07	1.2E+07	1.22E+07	1.3E+07	1.5E+07	1.77E+07	2.01E+07	1.19E+07	1.34E+07	5.7E+06	7.65E+06	6.9E+06	1.36E+07	1.18E+07	1.28E+07	1.32E+07	2.53E+07	1.41E+07	1.4E+07	8.4E+06	9.47E+06	1.2E+07	1.01E+07	1.17E+07
URACIL	4.64E+06	6.17E+06	8.82E+06	7.4E+06	8.38E+06	4.24E+06	4.69E+06	7.71E+06	6.91E+06	4.66E+06	4.67E+06	5.27E+06	5.44E+06	4.13E+06	2.72E+06	2.58E+06	3.38E+06	1.02E+07	4.92E+06	6.64E+06	1.05E+07	2.82E+06	3.45E+06	1.01E+07	5.79E+06	1.09E+07	5.76E+06	4.56E+06	6.61E+06	3.24E+06	5.06E+06	4.83E+06	2.74E+06	3.35E+06	3.14E+06	9.7E+06	3.27E+06	7.69E+06	5.21E+06	4.53E+06	2.49E+06	2.63E+06	8.26E+06	7.67E+06	4.87E+06	8.45E+06	6.66E+06
URATE	2.28E+06	1.83E+06	6.76E+06	4.15E+06	3.52E+06	3.04E+06	2.45E+06	5.58E+06	7.08E+06	6.31E+06	6.71E+06	5.01E+06	6.45E+06	4.3E+06	3.07E+06	1.8E+06	2.23E+06	1.47E+07	6.41E+06	4.52E+06	2.45E+07	2.94E+06	4.79E+06	1.63E+07	1.01E+07	1.64E+07	5.36E+06	3E+06	9.5E+06	3.45E+06	1.33E+07	6.98E+06	3.84E+06	5.99E+06	4.91E+06	2.08E+07	1.08E+07	1.72E+07	5.4E+06	9.77E+05	1.92E+06	1.91E+06	5.07E+06	5.89E+06	1.66E+06	9.66E+06	3.62E+06
URIDINE	8.83E+06	7.04E+06	8E+06	5.24E+06	7.44E+06	5.64E+06	8.37E+06	4.24E+06	5.64E+06	4.34E+06	3.97E+06	5.72E+06	5.29E+06	2.86E+06	7.06E+06	4.44E+06	4.01E+06	4.48E+06	4.69E+06	3.12E+06	4.66E+06	4.4E+06	3.02E+06	3.51E+06	3.58E+06	2.88E+06	7.46E+06	5.43E+06	3.12E+06	5.5E+06	5.15E+06	3.38E+06	1.48E+06	2.26E+06	1.89E+06	4.21E+06	4.04E+06	4.18E+06	7.59E+06	1.01E+07	1.5E+06	4.91E+06	7.23E+06	6.93E+06	4.68E+06	3.89E+06	4.12E+06
URIDINE-5-MONOPHOSPHATE	1.96E+07	1.13E+07	2.29E+07	2.47E+07	2.43E+07	3.91E+07	1.17E+07	2.12E+07	1.96E+07	2.26E+07	2.49E+07	6.45E+07	3.68E+07	4.57E+07	1.19E+08	1.18E+08	3.19E+07	3.78E+07	3.85E+07	6.47E+07	3.85E+07	1.07E+08	2.01E+07	4.56E+07	6.7E+07	4.23E+07	9.5E+07	1.06E+08	8.18E+07	1.04E+08	1.93E+07	8.7E+07	4.89E+06	7.85E+06	6.7E+06	3.38E+07	2.09E+07	3.37E+07	9.71E+07	8.86E+07	4.11E+06	8.77E+07	4.59E+07	4.93E+07	6.61E+07	4.34E+07	7.31E+07
UROCANATE	2.27E+06	1.46E+06	2.48E+06	2.71E+06	2.81E+06	3.7E+06	1.8E+06	1.37E+06	2.91E+06	2.77E+06	5.06E+06	1.59E+07	4.54E+06	5.97E+06	2.17E+07	2.47E+07	4.17E+06	5.89E+06	5.77E+06	9.88E+06	4.36E+06	1.27E+07	4.04E+06	1.53E+07	4.2E+06	3.1E+06	9.71E+06	2.1E+07	2.8E+07	1.11E+07	4.44E+06	6.64E+06	1.15E+06	1.46E+06	8.06E+05	2.57E+06	1.82E+06	2.1E+06	1.25E+07	1.58E+07	2.97E+06	9.61E+06	2.02E+06	5.48E+06	1.24E+07	3.73E+06	1.18E+07
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Retention Index	PubChem CID	mass spectrum
(R)-MALATE	1.07	92824	157.0111
1-AMINOCYCLOPROPANE-1-CARBOXYLATE	0.75	535	102.0556
3'-CMP	1.71	6131	324.0589
4-AMINOBUTANOATE	0.78	119	104.0712
4-GUANIDINOBUTANOATE	1.62	500	146.0925
4-HYDROXY-L-PHENYLGLYCINE	0.81	36143	168.0656
5,6-DIHYDROURACIL	1.46	649	115.0491
5'-DEOXYADENOSINE	6.05	439182	252.1093
5-OXO-L-PROLINE	1.85	7405	130.0501
6C-SUGAR ALCOHOL	0.73	NOT Found in Database	205.0685
ADENINE	1.49	190	136.0618
Adenosine	5.70	60961	268.1034
ADENOSINE 5'-MONOPHOSPHATE	1.67	6083	348.0713
ADP	0.81	6022	428.0375
ALANINE/SARCOSINE	0.71	NOT Found in Database	90.0556
ALDO/KETO-HEXOSE	0.75	NOT Found in Database	203.0527
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE_1	0.81	NOT Found in Database	162.0761
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE_2	1.06	NOT Found in Database	162.0763
ASPARTATE	0.70	5960	134.0449
Caffeine-D3	7.88	13001298	198.1068
CITRATE	1.92	311	215.0167
CITRULLINE	0.76	9750	176.1033
CYS-GLY	0.82	439498	179.0483
CYTIDINE	1.65	6175	244.0931
CYTOSINE	0.99	597	112.0511
D-(+)-RAFFINOSE	0.82	439242	527.1569
GLUTARATE	4.76	743	155.0315
GUANINE	1.48	764	152.0558
Guanosine	6.24	6802	284.0996
GUANOSINE 5'-MONOPHOSPHATE	1.96	6804	364.0656
HEXOSE-6-PHOSPHATE	0.78	NOT Found in Database	261.0366
HEXOSE-DISACCHARIDE	0.88	NOT Found in Database	365.1057
HOMOCYSTEINE	0.82	778	136.0431
ISOCITRIC ACID	1.17	1198	215.0165
LEUCINE	2.49	857	132.1024
L-GLUTAMINE	0.72	5961	147.0764
L-Isoleucine	2.18	6306	132.1024
L-METHIONINE	1.41	6137	150.0588
L-PROLINE	0.81	145742	116.0712
L-TYROSINE	3.39	6057	182.0815
L-Valine or L-Norvaline	1.04	NOT Found in Database	118.0868
METHYL BETA-D-GALACTOSIDE	0.93	94214	217.0693
N(PAI)-METHYL-L-HISTIDINE	0.72	64969	170.0925
N-ACETYLPUTRESCINE	1.14	122356	131.1179
NALPHA-ACETYL-L-LYSINE	1.20	92907	189.1239
N-METHYL-D-ASPARTIC ACID	0.75	22880	148.0608
PHENETHYLAMINE	6.81	1001	122.0969
Phenylalanine	6.21	6140	166.0865
Phenylalanine-HCOOH	6.21	NOT Found in Database	120.0810
PHOSPHOCHOLINE	0.72	1014	184.0737
PICOLINIC ACID	1.37	1018	124.0399
PIPECOLATE	1.27	439227	130.0866
PYRIDOXAL	1.89	1050	168.0657
QUINATE	0.81	6508	193.0708
S-(5'-ADENOSYL)-L-METHIONINE	0.80	34755	399.1432
SUCCINATE	2.31	1110	141.0161
THREONINE/HOMOSERINE	0.72	NOT Found in Database	120.0660
Tryptophan	7.64	6305	205.0971
Tryptophan-2,3,3-D3	7.63	NOT Found in Database	208.1164
Tryptophan-2,3,3-D3-NH3	7.63	NOT Found in Database	191.0892
Tryptophan-NH3	7.64	NOT Found in Database	188.0710
URACIL	1.38	1174	113.0351
URATE	1.85	1175	169.0356
URIDINE	2.85	6029	267.0591
URIDINE-5-MONOPHOSPHATE	1.25	6030	325.0434
UROCANATE	1.97	736715	139.0503
METABOLITES_END
#END