#METABOLOMICS WORKBENCH amitch_20151112_9037451_mwtab.txt DATATRACK_ID:412 efahy_20151226_124353 STUDY_ID:ST000288 ANALYSIS_ID:AN000459 PROJECT_ID:PR000230
VERSION             	1
CREATED_ON             	December 26, 2015, 12:43 pm
#PROJECT
PR:PROJECT_TITLE                 	Identification of Factors Influencing Nucleoside Analog Sensitivity
PR:PROJECT_SUMMARY               	The metabolomic profiles of cytogenetically different AML cell lines are
PR:PROJECT_SUMMARY               	associated with variability in response of these cell lines to nucleoside
PR:PROJECT_SUMMARY               	analogs. The treatment with nucleoside analog (cytarabine) would result in
PR:PROJECT_SUMMARY               	changes in the metabolomic profile of the AML cell lines.
PR:INSTITUTE                     	University of Florida
PR:DEPARTMENT                    	Pharmacotherapy and Translational Research
PR:LAST_NAME                     	Lamba
PR:FIRST_NAME                    	Jatinder
PR:ADDRESS                       	-
PR:EMAIL                         	jlamba@cop.ufl.edu
PR:PHONE                         	352-273-6425
#STUDY
ST:STUDY_TITLE                   	Metabolomic profiling of AML Cell Lines
ST:STUDY_TYPE                    	In vitro study
ST:STUDY_SUMMARY                 	In vitro study with AML cell lines that are treated with different
ST:STUDY_SUMMARY                 	concentrations of cytarabine (nucleoside analog). 8 AML cell lines were
ST:STUDY_SUMMARY                 	incubated for 24hr with 0uM, 1uM and 10uM ara-C. After 24hr the cells were
ST:STUDY_SUMMARY                 	washed and pellets were stored in -80°C for genomic and metabolomic analysis.
ST:INSTITUTE                     	University of Florida
ST:DEPARTMENT                    	SECIM
ST:LAST_NAME                     	Bhise
ST:FIRST_NAME                    	Neha
ST:ADDRESS                       	-
ST:EMAIL                         	nbhise@cop.ufl.edu
ST:PHONE                         	352-294-5745
ST:NUM_GROUPS                    	3
ST:TOTAL_SUBJECTS                	24
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:SUBJECT_COMMENTS              	Lamba_Subjects_20150210.docx
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	Lamba_HL60_1	Cytarabin Treatment (uM):0	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_HL60_2	Cytarabin Treatment (uM):1	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_HL60_3	Cytarabin Treatment (uM):10	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_MV-411_1	Cytarabin Treatment (uM):0	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_MV-411_2	Cytarabin Treatment (uM):1	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_MV-411_3	Cytarabin Treatment (uM):10	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_Kasumi1_1	Cytarabin Treatment (uM):0	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_Kasumi1_2	Cytarabin Treatment (uM):1	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_Kasumi1_3	Cytarabin Treatment (uM):10	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_THP1_1	Cytarabin Treatment (uM):0	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_THP1_2	Cytarabin Treatment (uM):1	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_THP1_3	Cytarabin Treatment (uM):10	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_AML193_1	Cytarabin Treatment (uM):0	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_AML193_2	Cytarabin Treatment (uM):1	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_AML193_3	Cytarabin Treatment (uM):10	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_KG1_1	Cytarabin Treatment (uM):0	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_KG1_2	Cytarabin Treatment (uM):1	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_KG1_3	Cytarabin Treatment (uM):10	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_MOLM16_1	Cytarabin Treatment (uM):0	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_MOLM16_2	Cytarabin Treatment (uM):1	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_MOLM16_3	Cytarabin Treatment (uM):10	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_ME1_1	Cytarabin Treatment (uM):0	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_ME1_2	Cytarabin Treatment (uM):1	
SUBJECT_SAMPLE_FACTORS           	-	Lamba_ME1_3	Cytarabin Treatment (uM):10	
#COLLECTION
CO:COLLECTION_SUMMARY            	See protocol file
CO:COLLECTION_PROTOCOL_FILENAME  	Lamba_Collection_20150210.docx
CO:SAMPLE_TYPE                   	Cells
#TREATMENT
TR:TREATMENT_SUMMARY             	See treatment file
TR:TREATMENT_PROTOCOL_FILENAME   	Lamba_Treatment_20150210.docx
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	See files
SP:SAMPLEPREP_PROTOCOL_FILENAME  	cell_pellet_preparation.pdf, Appendix C_Protein_DNA_quant.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              	Metabolomics_LCMSProtocol.pdf
CH:INTERNAL_STANDARD             	Appendix A - Internal Standard Prep GLCMS.pdf
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:ANALYSIS_PROTOCOL_FILE        	Metabolomics_LCMSProtocol.pdf
#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	Lamba_HL60_2	Lamba_MV-411_1	Lamba_HL60_3	Lamba_MV-411_3	Lamba_KG1_2	Lamba_MOLM16_3	Lamba_HL60_1	Lamba_MV-411_2	Lamba_THP1_1	Lamba_KG1_3	Lamba_AML193_2	Lamba_AML193_3	Lamba_MOLM16_2	Lamba_ME1_1	Lamba_AML193_1	Lamba_ME1_3	Lamba_ME1_2	Lamba_KG1_1	Lamba_MOLM16_1	Lamba_THP1_2	Lamba_THP1_3	Lamba_Kasumi1_2	Lamba_Kasumi1_1	Lamba_Kasumi1_3
Factors	Cytarabin Treatment (uM):1	Cytarabin Treatment (uM):0	Cytarabin Treatment (uM):10	Cytarabin Treatment (uM):10	Cytarabin Treatment (uM):1	Cytarabin Treatment (uM):10	Cytarabin Treatment (uM):0	Cytarabin Treatment (uM):1	Cytarabin Treatment (uM):0	Cytarabin Treatment (uM):10	Cytarabin Treatment (uM):1	Cytarabin Treatment (uM):10	Cytarabin Treatment (uM):1	Cytarabin Treatment (uM):0	Cytarabin Treatment (uM):0	Cytarabin Treatment (uM):10	Cytarabin Treatment (uM):1	Cytarabin Treatment (uM):0	Cytarabin Treatment (uM):0	Cytarabin Treatment (uM):1	Cytarabin Treatment (uM):10	Cytarabin Treatment (uM):1	Cytarabin Treatment (uM):0	Cytarabin Treatment (uM):10
3'-CMP	1.11E+05	2.75E+05	2.17E+05	5.73E+05	3.72E+04	1.28E+05	1.22E+04	9.79E+05	4.33E+05	2.63E+04	4.66E+04	2.32E+05	2.94E+05	8.27E+03	7.64E+04	642	1.4E+03	1.4E+04	5.62E+04	7.53E+05	8.25E+05	2.52E+04	3.77E+04	1.27E+05
3-METHYL-2-OXOVALERIC ACID	2.13E+05	1.1E+05	2.19E+05	4.51E+05	4.28E+05	6.87E+05	8.01E+04	4.51E+05	2.58E+05	4.16E+05	1.03E+04	1.63E+05	3.3E+05	5.84E+04	1.93E+05	1.16E+05	1.25E+05	3.63E+05	6.88E+05	3.4E+04	1.35E+05	2E+05	3.47E+05	2.69E+05
4-HYDROXYBENZALDEHYDE	4.16E+05	8.88E+05	5.08E+05	4.14E+05	3.74E+05	9E+05	5.68E+05	4.72E+05	6.96E+05	8.8E+05	3.53E+05	4.76E+05	5.57E+05	8.3E+05	1.07E+06	4.58E+05	3.1E+05	6.96E+05	4.62E+05	6.59E+05	3.18E+05	4.8E+05	3.43E+05	2.86E+05
4-Hydroxybenzenesulfonic Acid	4.91E+03	2.57E+05	1.02E+04	1.44E+06	1.83E+05	4.57E+06	3.96E+03	1.91E+06	4.46E+05	1.91E+05	5.38E+03	2.87E+03	2.09E+06	4.09E+03	9.62E+04	3.75E+04	2.37E+04	1.47E+05	4.67E+06	3.83E+05	3.37E+05	1.58E+05	1.1E+05	2.17E+05
4-METHYL-2-OXO-PENTANOIC ACID	4.11E+06	3.62E+06	4.64E+06	4.63E+06	5.28E+06	5.65E+06	4.06E+06	4.2E+06	4.46E+06	5.4E+06	3.83E+06	3.93E+06	8.16E+05	4.54E+06	3.93E+06	4.26E+06	3.27E+06	4.76E+06	6.08E+06	4.42E+06	4.28E+06	4.26E+06	3.96E+06	3.92E+06
5-OXO-L-PROLINE	4.65E+06	6.4E+06	9.24E+06	7.32E+06	1.29E+07	9.02E+06	3.06E+06	4E+07	4.58E+06	5.35E+06	5.01E+06	2.03E+07	2.34E+07	8.6E+06	6.31E+07	4.61E+06	1.69E+07	9.02E+06	9.73E+06	1.18E+07	2.58E+06	8.7E+06	6.01E+06	4.83E+06
ADENINE	6.91E+05	8.18E+05	3.33E+06	3.07E+06	2.62E+06	3.6E+06	3.02E+05	9.71E+06	1.32E+06	1.14E+06	2.67E+05	4.27E+05	1.58E+05	1.29E+06	9.86E+04	9.71E+05	1.32E+06	1.48E+06	8.69E+06	2.92E+06	1.15E+06	6.68E+05	3.96E+05	9.58E+05
ADENOSINE	1.12E+05	4.18E+04	1.9E+05	1.43E+05	6E+04	1.92E+05	6.27E+04	2E+05	4.28E+05	2.64E+04	2E+05	2.35E+05	6.99E+04	7.1E+03	4.5E+04	5.14E+03	3.53E+03	5.21E+04	3.51E+05	3.74E+05	2.72E+05	1.69E+04	7.52E+04	1.19E+05
ADENOSINE 2',3'-CYCLIC MONOPHOSPHATE	4.7E+05	1.91E+05	1.32E+06	2.88E+05	9.54E+04	1.22E+04	1.75E+05	4.07E+05	3.29E+06	1.15E+06	2.99E+05	8.15E+05	0	5.13E+03	1.46E+05	0	638	1.76E+05	8.06E+03	2.67E+06	1.86E+06	6.64E+03	1.27E+05	3.02E+04
ADENOSINE 5'-MONOPHOSPHATE	7.83E+06	5.63E+06	1.92E+07	1.75E+07	2.36E+07	1.97E+07	3.14E+06	4.08E+07	1.57E+07	1.16E+07	3.36E+06	5.01E+06	2.17E+06	9.31E+06	3.31E+06	8.37E+06	8.57E+06	7.65E+06	4.43E+07	1.98E+07	9.84E+06	5.28E+06	6.82E+06	1.48E+07
ADP	3.41E+06	2.39E+06	8.42E+06	9.85E+06	8.07E+06	5.9E+06	1.35E+06	1.62E+07	3.02E+06	2.83E+06	2.97E+06	3.58E+06	7.58E+05	4.88E+06	1.58E+06	3.58E+06	4.49E+06	3.93E+06	1.11E+07	6.75E+05	2.08E+05	1.27E+06	9.75E+05	2.31E+06
ALDOPENTOSE	1.28E+05	2.29E+04	3.4E+05	7E+05	5.05E+06	2.95E+05	8.89E+03	1.14E+06	6.68E+05	5.43E+04	6.33E+04	2.39E+05	2.65E+04	2E+04	1.38E+05	3.46E+04	1.59E+04	2.41E+04	2.77E+05	1.03E+06	1.29E+05	2.83E+04	6.19E+04	3.07E+05
ALPHA-KETOGLUTARIC ACID	2E+05	1.22E+05	1.77E+05	2.06E+05	2.13E+05	2.53E+05	1.96E+05	2.37E+05	3.79E+04	1.38E+05	1.52E+05	3.03E+05	4.08E+05	1.64E+05	5.13E+05	1.81E+05	2.7E+05	2.2E+05	4.83E+04	1.24E+05	6.88E+04	2.35E+05	2.82E+05	2.58E+05
Arachidonic Acid (20:4)	3.13E+06	1.19E+07	1.8E+06	5.69E+06	8.17E+06	1.18E+04	6.63E+06	3.11E+06	2.89E+04	5.28E+07	4.68E+06	3.11E+06	2.62E+04	8.43E+06	1.33E+06	1.91E+07	6.63E+05	2.74E+06	2.81E+05	2.74E+05	5.04E+04	6.62E+05	1.47E+07	2.23E+07
ASPARAGINE	1.1E+06	3.27E+05	1.86E+06	1.41E+06	3.04E+05	1.87E+06	3.14E+05	1.93E+06	1.39E+06	4.63E+05	3.19E+05	5.16E+05	6.71E+05	9.45E+05	8.37E+05	7.73E+05	7.11E+05	2.9E+05	3.37E+06	2.34E+06	5.74E+05	1.94E+05	2.27E+05	6.2E+05
ASPARTATE	4.21E+06	1.48E+06	8.68E+06	7.89E+06	1.71E+06	5.31E+06	7.8E+05	1.65E+07	3.11E+06	9.64E+05	1.84E+06	5.07E+06	5.2E+06	3.28E+06	1.45E+07	1.92E+06	4.4E+06	9.04E+05	9.9E+06	6.14E+06	1.79E+06	2.93E+06	1.53E+06	3.71E+06
C12H22O11-DISACCHARIDE-(6C/6C; GLC-GLC/GLC-FRC/GAL-GLC)	3.09E+05	2.99E+05	1.68E+05	2.82E+06	5.65E+07	3.13E+05	1.7E+05	2.72E+05	3.02E+05	2.4E+05	2.31E+05	2.75E+06	2.8E+05	2.28E+05	1.28E+06	2.76E+05	3.13E+05	3.64E+05	3.13E+05	3.87E+05	2.28E+05	2.33E+05	2.83E+05	2.49E+05
C6H12O6-HEXOSE/KETOSE/INOSITOL	6.79E+05	8.97E+05	1.01E+06	8.7E+06	1.11E+08	1.16E+05	2.96E+05	2.59E+06	3.16E+06	9.72E+05	6.78E+05	1.33E+06	6.65E+05	1.71E+05	9.97E+05	5.71E+05	4.5E+05	1.91E+05	7E+05	7.81E+06	3.39E+06	4.24E+05	8.16E+05	5.4E+05
CITRAMALATE	1.66E+05	2.08E+05	1.34E+05	2.26E+05	3.59E+05	1.59E+05	1.59E+05	2E+05	1.65E+05	1.54E+05	1.52E+05	1.76E+05	2.06E+05	2.09E+05	7.72E+05	2.21E+05	7.43E+04	2.37E+05	1.82E+05	1.68E+05	5.89E+04	1.28E+05	1.65E+05	1.48E+05
CITRATE	2.37E+06	1.49E+06	4.54E+06	2.45E+06	1.09E+08	8.26E+06	1.67E+06	2.81E+06	2.05E+06	1.16E+07	4.52E+06	5.6E+06	9E+05	4.59E+06	8.22E+06	5.57E+06	3.5E+06	8.96E+06	2.7E+07	8.53E+05	6.34E+05	2.8E+06	3.23E+06	5.81E+06
CMP	9.95E+05	8.38E+05	2.56E+06	3.51E+06	6.01E+06	3.48E+06	4.05E+05	4.8E+06	4.65E+06	2.8E+06	6.32E+05	8.22E+05	3.74E+05	1.04E+06	3.91E+05	1.94E+06	1.23E+06	1.12E+06	6.54E+06	3.39E+06	8.46E+05	7.7E+05	8.77E+05	4.23E+06
CREATINE	6.92E+04	7.3E+04	1.51E+05	4.66E+05	1.94E+04	1.24E+06	7.92E+03	1.02E+06	1.04E+06	1.99E+04	8.42E+03	4.03E+03	1.17E+05	1.09E+04	5.53E+04	1.87E+04	2.4E+04	6.81E+03	1.77E+06	8.44E+05	1.88E+05	2.15E+04	1.4E+04	8.92E+04
Creatine-D3	9.27E+05	7.18E+05	9.03E+05	9.03E+05	5.02E+05	9.82E+05	9.3E+05	9.13E+05	1.2E+06	9.17E+05	7.58E+05	9.74E+05	1.12E+06	1.06E+06	8.15E+05	9.65E+05	7.74E+05	8.83E+05	1.79E+06	7.58E+05	7.99E+05	1.01E+06	1.08E+06	9.95E+05
CYTIDINE	8.7E+04	2.49E+05	7.25E+04	5.24E+05	3.09E+06	3.02E+06	3.54E+04	1.07E+06	4.61E+06	1.72E+06	1.97E+05	3.2E+05	3.73E+05	8.63E+05	7.59E+04	7.08E+05	6.23E+05	6.59E+05	7.94E+06	2.98E+06	3.21E+05	1.05E+05	5.3E+05	1.68E+06
D-(+)-RAFFINOSE	1.89E+03	947	688	1.13E+03	3.19E+06	1.69E+03	0	962	1.99E+04	2.56E+03	1.15E+03	860	1.48E+03	762	8.02E+03	713	2.2E+03	5.3E+03	2.71E+03	1.63E+04	1.64E+03	746	2.56E+03	1.7E+03
D-GLUCOSAMINE 6-PHOSPHATE	9.5E+05	3.47E+05	6.52E+05	1.44E+06	2.74E+04	3.64E+04	6.66E+04	1.41E+06	3.22E+05	5.71E+04	2.24E+05	1.95E+05	2.1E+04	1.39E+05	7.71E+04	1.61E+05	1.05E+05	2.88E+04	4.87E+04	3.49E+05	3.49E+05	5.33E+04	1.03E+04	7.18E+04
DIHYDROXYACETONE PHOSPHATE	3.98E+05	1.94E+05	1.95E+06	8.69E+06	8.43E+04	3.19E+05	6.98E+03	2.11E+07	2.78E+04	9.96E+04	5.07E+04	2.21E+05	1.13E+04	3.73E+04	1.67E+04	1.33E+05	1.66E+05	3.36E+03	1.42E+06	2.35E+06	4.42E+04	1.33E+05	1.6E+05	2.2E+06
Docosahexaenoic Acid (22:6)	2.16E+06	9.45E+06	1.39E+06	4.19E+06	6.72E+06	4.74E+03	5.33E+06	2.25E+06	2.22E+04	4.14E+07	2.69E+06	1.95E+06	4.81E+03	9.32E+06	7.74E+05	1.76E+07	5.67E+05	2.32E+06	2.12E+05	1.41E+05	3.55E+04	4.25E+05	1.08E+07	1.47E+07
D-RIBOSE 5-PHOSPHATE	1.26E+06	8.86E+05	1.77E+06	3.56E+06	9.32E+05	3.17E+06	1.63E+05	6.06E+06	1.63E+06	6.08E+05	1.1E+06	2.88E+06	5.17E+05	8.25E+05	5.95E+05	1.14E+06	8.88E+05	2.92E+05	2.79E+06	1.74E+06	9.05E+05	7.59E+05	1.1E+06	1.72E+06
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE	1.58E+06	2.07E+05	4.15E+06	2.22E+06	2.37E+06	2.41E+05	2.45E+05	6.93E+06	2.68E+05	3.23E+05	1.24E+05	6.44E+05	2.54E+05	1.46E+05	9.44E+05	1.28E+05	1.53E+05	6.46E+04	8.97E+04	6.77E+05	4.17E+04	2.89E+04	1.37E+05	1.64E+05
GLUCOSE/FRUCTOSE [M+Cl]-	3.74E+06	2.29E+06	7.44E+06	3.01E+07	2.94E+08	1.01E+07	4.68E+05	1.48E+07	1.03E+07	2.41E+06	1.91E+06	6.24E+06	2.24E+06	5.02E+06	2.95E+06	3.53E+06	2.91E+06	1.46E+06	1.31E+07	3.49E+07	9.77E+06	4.45E+06	2.97E+06	7.02E+06
Glyceraldehyde	2.3E+06	1E+05	1.02E+06	2.48E+06	3.03E+07	1.78E+06	2.04E+06	1.97E+06	4.31E+05	1.7E+05	3.11E+05	1.35E+06	5.95E+05	1.85E+06	7.59E+05	1.69E+06	3.94E+05	1.01E+05	7.33E+05	3.92E+06	1.48E+06	6.26E+05	1.1E+06	1.32E+06
GLYCERALDEHYDE/LACTATE	1.49E+07	1.25E+07	2.11E+07	1.92E+07	2.17E+07	2.02E+07	1.61E+07	7.68E+07	1.55E+07	1.62E+07	1.49E+07	2.63E+07	3.95E+07	2.14E+07	1.2E+08	1.5E+07	2.71E+07	2.59E+07	1.69E+07	2.71E+07	1.06E+07	2.13E+07	2.34E+07	1.92E+07
GUANINE	7.05E+05	4.04E+05	1.58E+06	2.57E+06	3.86E+05	1.02E+06	1.23E+05	3.99E+06	5.33E+06	3.92E+05	4.18E+05	1.19E+06	1.33E+05	3.42E+05	2.75E+05	3.44E+05	2.42E+05	1.91E+05	1.64E+06	5.1E+06	6.14E+05	3.47E+05	9.8E+05	3.06E+06
Guanosine	9.86E+05	1.22E+06	1.61E+06	2.77E+06	4.89E+05	1.45E+06	4.12E+05	5.78E+06	4.59E+06	7.18E+05	2.52E+06	3.44E+06	1.54E+06	6.59E+05	1.15E+06	4.83E+05	4.37E+05	5.15E+05	2.23E+06	3.04E+06	2.28E+06	4.78E+05	1.19E+06	2.13E+06
GUANOSINE 5'-MONOPHOSPHATE	5.52E+06	4.76E+06	1.27E+07	1.04E+07	2.23E+07	1.69E+07	4.16E+06	2.05E+07	1.28E+07	1.43E+07	3.76E+06	4.01E+06	1.62E+06	7.46E+06	3.75E+06	5.75E+06	5.36E+06	8.77E+06	3.97E+07	1.06E+07	5.85E+06	3.09E+06	4.52E+06	1E+07
HEXOSE-PHOSPHATE	4.62E+06	1.21E+06	6.99E+06	2.24E+07	3.37E+06	4.6E+06	3.97E+05	2.25E+07	2.64E+06	1.16E+06	1.42E+06	4.34E+06	7.87E+05	2.55E+06	8.15E+05	6.03E+06	4.8E+06	4.19E+05	4.01E+06	6.75E+06	8.02E+05	1.53E+06	1.71E+06	6.62E+06
HYPOXANTHINE	2.29E+06	1.39E+06	7.59E+06	9.31E+06	3.32E+06	6.23E+06	3.78E+05	1.99E+07	1.18E+07	3.61E+06	1.05E+06	3.48E+06	3.29E+05	1.21E+06	6.73E+05	1.26E+06	9.39E+05	1.32E+06	1.21E+07	2.02E+07	1.04E+06	8.77E+05	2.94E+06	1.1E+07
INOSINE	1.2E+06	2.39E+06	3.04E+06	3.72E+06	1.27E+06	3.85E+06	4.81E+05	1.12E+07	5.38E+06	2E+06	2.91E+06	4.08E+06	1.61E+06	1.15E+06	1.45E+06	8.92E+05	7.71E+05	1.18E+06	5.62E+06	5.09E+06	2.6E+06	1.05E+06	2.63E+06	4.22E+06
ISOCITRIC ACID	1.27E+05	3.68E+04	4.3E+05	2.48E+05	9.68E+05	4.82E+05	7.63E+04	2.41E+05	1.98E+05	2.89E+05	5.81E+04	1.65E+05	3.96E+04	5.5E+04	1.75E+05	2.99E+05	7.33E+04	2.81E+05	1.07E+06	1.18E+05	2.17E+04	1.51E+05	1.61E+05	2.75E+05
L-ARGININE	1.38E+06	1.03E+06	1.98E+06	1.76E+06	8.17E+05	2.6E+06	1.02E+06	1.68E+06	2.06E+06	1.7E+06	4.39E+05	5.29E+05	6.86E+05	1.64E+06	2.53E+05	1.46E+06	1.15E+06	7.14E+05	3.68E+06	1.44E+06	8.31E+05	1.95E+05	7.66E+05	1.1E+06
L-GLUTAMINE	1.9E+06	7.37E+05	3.17E+06	2.49E+06	4.5E+05	3.25E+06	8.94E+05	2.65E+06	4.12E+06	1.02E+06	1.99E+06	2.55E+06	1.01E+06	2.3E+06	1.05E+06	1.61E+06	1.07E+06	6.3E+05	6.22E+06	4.11E+06	1.03E+06	3.23E+05	3.06E+05	3.88E+05
L-HISTIDINE	1.1E+06	1.02E+06	3.24E+06	2.12E+06	6.31E+05	3.11E+06	6.12E+05	4.05E+06	1.43E+06	9.04E+05	3.89E+05	1.27E+06	1.12E+06	1.4E+06	5.06E+06	8.17E+05	1.34E+06	5.76E+05	5.78E+06	1.74E+06	5.13E+05	4.37E+05	7.83E+05	1.5E+06
Linoleic Acid (18:2)	3.38E+05	5.78E+06	2.54E+05	2.83E+06	7.44E+05	1.04E+05	5.93E+05	1.35E+06	1.02E+05	7E+06	9.77E+05	6.12E+05	1.1E+05	3.63E+05	2.6E+05	7.1E+05	1.22E+05	2.85E+05	1.19E+05	1.57E+05	9.64E+04	1.66E+05	1.32E+06	2.01E+06
LL-2,6-DIAMINOHEPTANEDIOATE	1.92E+05	3.41E+05	4.6E+05	5.39E+05	2.55E+05	4.8E+05	1.03E+05	6.12E+05	3.07E+06	1.64E+05	1.02E+05	1.24E+05	4.96E+04	6.21E+04	4.7E+04	5.01E+04	4.52E+04	1.67E+05	6.69E+05	3.65E+06	6.91E+05	8.85E+04	7.55E+04	1.28E+05
L-METHIONINE	1.01E+06	5.39E+05	1.73E+06	2.06E+06	1.03E+06	3.1E+06	3.93E+05	2.44E+06	1.96E+06	8.18E+05	2.79E+05	6.09E+05	3.37E+05	8.92E+05	2.64E+05	9.53E+05	7.45E+05	3.24E+05	5.5E+06	1.29E+06	3.94E+05	1.7E+05	4.07E+05	7.03E+05
L-SERINE	1.12E+06	6.81E+05	1.69E+06	1.26E+06	4.76E+05	2.31E+06	5.58E+05	3.38E+06	8.06E+05	7.87E+05	4.78E+05	1.36E+06	3.47E+06	1.42E+06	5.23E+06	1.09E+06	1.74E+06	7.34E+05	3.36E+06	1.18E+06	4.93E+05	6.79E+05	8.04E+05	9.75E+05
L-TYROSINE	1.53E+06	6.98E+05	2.83E+06	3.35E+06	1.47E+06	3.83E+06	5.78E+05	4.56E+06	2.81E+06	1.09E+06	3.84E+05	1.44E+06	7.02E+05	1.16E+06	1.39E+06	1.11E+06	1.14E+06	4.75E+05	6.27E+06	1.83E+06	5.29E+05	2.38E+05	5.76E+05	9.42E+05
MALATE	1.95E+06	2.26E+06	3.28E+06	3.76E+06	1.22E+07	2.93E+06	7.61E+05	1.13E+07	2.35E+06	1.67E+06	1.17E+06	2.55E+06	1.26E+06	1.67E+06	6.45E+06	1.54E+06	1.54E+06	1.89E+06	6.16E+06	3.43E+06	1.85E+06	1.62E+06	2.15E+06	3.16E+06
Mono-(2-Ethylhexyl) Phthalate	3.01E+06	2.5E+06	2.8E+06	3E+06	2.46E+06	3.11E+06	2.77E+06	3.06E+06	2.61E+06	2.97E+06	2.26E+06	2.82E+06	3.01E+06	2.86E+06	2.51E+06	3.07E+06	2.39E+06	2.59E+06	3.05E+06	2.62E+06	2.96E+06	3E+06	2.93E+06	2.98E+06
Mono-(2-Ethylhexyl) Phthalate Dimer	1.09E+07	5.65E+07	5.54E+06	2.06E+07	7.57E+06	3.63E+05	1.62E+07	1.78E+07	3.95E+05	3.91E+07	1.87E+07	1.25E+07	1.01E+06	6.33E+06	6.84E+06	9.2E+06	3.4E+05	4.37E+06	2.66E+05	8.41E+05	2.5E+05	1.18E+06	2.82E+07	3.51E+07
N-ACETYL-DL-SERINE	1.69E+05	1.69E+05	4.22E+05	4.79E+05	3.17E+05	2.4E+05	7.93E+04	1.3E+06	2.07E+05	1.73E+05	1.07E+05	4.81E+05	4.1E+05	2.72E+05	1.62E+06	2.67E+05	4.65E+05	1.75E+05	4.29E+05	3.73E+05	5.99E+04	1.84E+05	1.25E+05	1.6E+05
N-ACETYL-L-ASPARTIC ACID	5.2E+05	1.43E+06	1.42E+06	3.78E+06	1.64E+06	4.05E+06	1.86E+05	1E+07	2.63E+06	8.58E+05	3.49E+05	5.87E+05	5.98E+05	3.86E+06	3.39E+05	3.46E+06	3.13E+06	6.78E+05	8.56E+06	2.87E+06	5.98E+05	1.86E+06	2.23E+06	4.89E+06
N-ACETYLNEURAMINATE	4.14E+06	3.17E+06	5.37E+06	5.73E+06	1.03E+07	1.37E+07	2.81E+06	6.84E+06	1.44E+07	8.09E+06	1.57E+07	1.95E+07	2.78E+06	1.49E+07	7.96E+06	1.52E+07	1.44E+07	7.2E+06	1.11E+07	1.33E+07	5.77E+06	6.98E+06	1.17E+07	1.65E+07
N-METHYL-D-ASPARTIC ACID	9.24E+06	3.62E+06	1.97E+07	1.65E+07	8.41E+06	1.82E+07	3.36E+06	3.19E+07	2.12E+07	5.41E+06	3.04E+06	5.43E+06	2.37E+06	5.93E+06	3.36E+06	6.27E+06	5.27E+06	3.8E+06	3.83E+07	2.15E+07	5.24E+06	3.01E+06	4.78E+06	1.05E+07
PHOSPHOCHOLINE	1.13E+06	1.1E+06	1.21E+06	1.37E+06	7.98E+06	1.47E+06	1.32E+06	1.76E+06	1.8E+06	1.76E+06	7.67E+05	7.97E+05	6.45E+05	1.59E+06	4.63E+05	8.18E+05	2.59E+05	1.76E+06	1.59E+06	2.17E+06	1.43E+06	9.84E+05	1.45E+06	1.94E+06
Salicylic Acid-D4	1.39E+07	1.02E+07	1.3E+07	1.46E+07	1.3E+07	1.46E+07	1.34E+07	1.54E+07	1.36E+07	1.37E+07	1.06E+07	1.3E+07	1.47E+07	1.42E+07	1.16E+07	1.41E+07	1.08E+07	1.33E+07	2.44E+07	7.49E+06	9.09E+06	1.41E+07	1.52E+07	1.45E+07
SUCCINATE	1.52E+06	1.81E+06	1.79E+06	2.17E+06	2.24E+06	1.91E+06	1.36E+06	2.53E+06	2.01E+06	1.41E+06	1.33E+06	1.63E+06	1.01E+06	1.53E+06	4.34E+06	1.93E+06	1.24E+06	1.77E+06	2.63E+06	1.91E+06	1.13E+06	1.34E+06	1.69E+06	1.66E+06
Succinic-2,2,3,3-D4 Acid	6.69E+06	5.15E+06	6.62E+06	7.38E+06	7.29E+06	7.43E+06	6.76E+06	7.67E+06	9.52E+06	6.57E+06	5.67E+06	7.16E+06	7.48E+06	7.62E+06	6.46E+06	7.34E+06	5.87E+06	6.64E+06	1.49E+07	6.03E+06	5.9E+06	7.17E+06	7.68E+06	7.24E+06
TAURINE	1.96E+06	3.88E+05	2.73E+06	1.81E+06	1.52E+06	1.12E+06	3.82E+05	4.55E+06	3.64E+05	6.31E+05	8.26E+05	1.38E+06	3.11E+05	1.7E+06	1.06E+06	1.51E+06	1.82E+06	5.6E+05	1.88E+06	7.25E+05	1.66E+05	1.85E+06	1.22E+06	3.13E+06
THREONINE/HOMOSERINE	1.01E+06	8.04E+05	1.99E+06	1.39E+06	3.37E+05	2.16E+06	5.86E+05	3.13E+06	1.6E+06	9.73E+05	8.76E+05	1.12E+06	1.21E+06	1.19E+06	1.91E+06	9.87E+05	1.11E+06	7.58E+05	3.98E+06	1.13E+06	6.06E+05	1.42E+05	4.89E+05	7.38E+05
Tryptophan-2,3,3-D3	1.14E+07	7.97E+06	1.07E+07	1.22E+07	1.17E+07	1.2E+07	1.03E+07	1.12E+07	1.55E+07	1.07E+07	9.24E+06	1.11E+07	1.15E+07	1.2E+07	1.06E+07	1.18E+07	9.53E+06	9.47E+06	2.29E+07	9.71E+06	9.38E+06	1.25E+07	1.28E+07	1.22E+07
UDP	6.58E+05	9.49E+05	2.32E+06	3.08E+06	2.51E+06	4.63E+05	3.47E+05	3.41E+06	6.08E+05	2.97E+05	7.11E+05	1.06E+06	4.91E+04	7.62E+05	4.95E+05	5.87E+05	7.26E+05	8.01E+05	1.67E+06	3.28E+04	3.91E+04	1.87E+05	7.05E+04	1.77E+05
URACIL	3.12E+05	3.45E+05	6.91E+05	3.02E+05	8.6E+04	8.38E+04	5.82E+04	3.73E+05	2.14E+06	8.01E+05	9.98E+04	1.87E+05	1.06E+05	8.21E+03	8.86E+04	5.83E+03	1.97E+04	1.98E+05	1.05E+05	2.3E+06	1.46E+06	2.21E+04	2.99E+04	3.79E+04
URIDINE	2.65E+06	2E+06	6.54E+06	1.02E+07	4.31E+06	7.2E+06	6.78E+05	1.8E+07	1.22E+07	2.83E+06	2.35E+06	2.72E+06	2.47E+06	1.84E+06	9.65E+05	1.7E+06	1.19E+06	1.24E+06	2.1E+07	1.22E+07	3.46E+06	6.36E+05	2.31E+06	6.42E+06
URIDINE-5-MONOPHOSPHATE	5.37E+06	4.94E+06	1.1E+07	1.4E+07	1.55E+07	1.35E+07	2.26E+06	2.39E+07	1.37E+07	8.75E+06	2.47E+06	3.21E+06	2.12E+06	4.72E+06	2.79E+06	4.87E+06	4.5E+06	5.08E+06	2.83E+07	1.38E+07	5.25E+06	4.86E+06	6.44E+06	1.23E+07
UROCANATE	1.83E+05	2.39E+05	8.19E+05	1.89E+05	3.33E+05	3.75E+05	1.38E+05	1.95E+06	2.11E+05	1.4E+05	2.1E+05	1.37E+06	1.16E+06	5.41E+05	4.44E+06	1.59E+05	1.45E+06	5.07E+05	1.99E+05	6.04E+05	9.99E+04	4.16E+05	3.11E+05	2.07E+05
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Retention Index	PubChem CID	mass spectrum
3'-CMP	1.63	6131	322.0439
3-METHYL-2-OXOVALERIC ACID	6.74	47	129.0554
4-HYDROXYBENZALDEHYDE	8.04	126	121.0295
4-Hydroxybenzenesulfonic Acid	7.04	4765	172.9916
4-METHYL-2-OXO-PENTANOIC ACID	7.09	70	129.0554
5-OXO-L-PROLINE	1.86	7405	128.0353
ADENINE	1.76	190	134.0473
ADENOSINE	5.70	60961	266.0890
ADENOSINE 2',3'-CYCLIC MONOPHOSPHATE	3.52	101812	328.0443
ADENOSINE 5'-MONOPHOSPHATE	1.70	6083	346.0566
ADP	1.10	6022	426.0216
ALDOPENTOSE	0.80	NOT Found in Database	149.0454
ALPHA-KETOGLUTARIC ACID	1.24	51	145.0121
Arachidonic Acid (20:4)	15.99	444899	303.2336
ASPARAGINE	0.71	6267	131.0464
ASPARTATE	0.72	83887	132.0302
C12H22O11-DISACCHARIDE-(6C/6C; GLC-GLC/GLC-FRC/GAL-GLC)	0.89	NOT Found in Database	341.1094
C6H12O6-HEXOSE/KETOSE/INOSITOL	0.75	NOT Found in Database	179.0564
CITRAMALATE	2.28	1081	147.0297
CITRATE	1.95	311	191.0201
CMP	1.07	6131	322.0438
CREATINE	0.91	586	130.0622
Creatine-D3	0.91	NOT Found in Database	133.0811
CYTIDINE	1.67	6175	242.0781
D-(+)-RAFFINOSE	0.89	439242	503.1624
D-GLUCOSAMINE 6-PHOSPHATE	0.72	440997	258.0384
DIHYDROXYACETONE PHOSPHATE	0.72	668	168.9903
Docosahexaenoic Acid (22:6)	15.75	445580	327.2334
D-RIBOSE 5-PHOSPHATE	0.74	439167	229.0114
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE	0.75	NOT Found in Database	195.0506
GLUCOSE/FRUCTOSE [M+Cl]-	0.72	NOT Found in Database	215.0328
Glyceraldehyde	0.79	751	89.0238
GLYCERALDEHYDE/LACTATE	1.25	NOT Found in Database	89.0238
GUANINE	1.55	764	150.0419
Guanosine	6.24	6802	282.0844
GUANOSINE 5'-MONOPHOSPHATE	1.98	6804	362.0509
HEXOSE-PHOSPHATE	0.72	NOT Found in Database	259.0221
HYPOXANTHINE	2.08	790	135.0310
INOSINE	6.12	6021	267.0735
ISOCITRIC ACID	1.13	1198	191.0200
L-ARGININE	0.71	6322	173.1040
L-GLUTAMINE	0.73	5961	145.0619
L-HISTIDINE	0.70	6274	154.0623
Linoleic Acid (18:2)	16.26	5280450	279.2322
LL-2,6-DIAMINOHEPTANEDIOATE	0.85	439283	189.0880
L-METHIONINE	1.43	6137	148.0436
L-SERINE	0.70	5951	104.0349
L-TYROSINE	3.41	6057	180.0664
MALATE	1.08	92824	133.0142
Mono-(2-Ethylhexyl) Phthalate	13.54	20393	277.1440
Mono-(2-Ethylhexyl) Phthalate Dimer	13.64	20393	540.3284
N-ACETYL-DL-SERINE	1.10	352294	146.0456
N-ACETYL-L-ASPARTIC ACID	1.50	65065	174.0409
N-ACETYLNEURAMINATE	0.81	439197	308.0978
N-METHYL-D-ASPARTIC ACID	0.76	22880	146.0458
PHOSPHOCHOLINE	0.74	1014	218.0323
Salicylic Acid-D4	9.95	46782907	141.0492
SUCCINATE	2.32	1110	117.0191
Succinic-2,2,3,3-D4 Acid	2.29	NOT Found in Database	121.0443
TAURINE	0.72	1123	124.0071
THREONINE/HOMOSERINE	0.73	NOT Found in Database	118.0510
Tryptophan-2,3,3-D3	7.64	NOT Found in Database	206.1011
UDP	0.88	6031	402.9952
URACIL	1.78	1174	111.0197
URIDINE	2.88	6029	243.0626
URIDINE-5-MONOPHOSPHATE	1.26	6030	323.0274
UROCANATE	2.02	736715	137.0354
METABOLITES_END
#END