#METABOLOMICS WORKBENCH amitch_20151211_9901041_mwtab.txt DATATRACK_ID:454 efahy_20151227_122651 STUDY_ID:ST000292 ANALYSIS_ID:AN000467 PROJECT_ID:PR000233
VERSION             	1
CREATED_ON             	December 27, 2015, 12:26 pm
#PROJECT
PR:PROJECT_TITLE                 	LC-MS Based Approaches to Investigate Metabolomic Differences in the Urine and
PR:PROJECT_TITLE                 	Plasma of Young Women after Drinking Cranberry Juice or Apple Juice
PR:PROJECT_SUMMARY               	The present study aimed to investigate overall metabolic changes caused by
PR:PROJECT_SUMMARY               	cranberry juice or apple juice consumption using a global LC-MS based
PR:PROJECT_SUMMARY               	metabolomics approach.
PR:INSTITUTE                     	University of Florida
PR:DEPARTMENT                    	Food Science and Nutrition
PR:LABORATORY                    	Gu
PR:LAST_NAME                     	Liu
PR:FIRST_NAME                    	Haiyan
PR:ADDRESS                       	--
PR:EMAIL                         	haiyan66@ufl.edu
PR:PHONE                         	352-392-1991x210
#STUDY
ST:STUDY_TITLE                   	LC-MS Based Approaches to Investigate Metabolomic Differences in the Plasma of
ST:STUDY_TITLE                   	Young Women after Drinking Cranberry Juice or Apple Juice
ST:STUDY_TYPE                    	drug dosage
ST:STUDY_SUMMARY                 	Eighteen healthy female college students between 21-29 years old with a normal
ST:STUDY_SUMMARY                 	BMI of 18.5-25 were recruited. Each subject was provided with a list of foods
ST:STUDY_SUMMARY                 	that contained significant amount of procyanidins, such as cranberries, apples,
ST:STUDY_SUMMARY                 	grapes, blueberries, chocolate and plums. They were advised to avoid these foods
ST:STUDY_SUMMARY                 	during the 1-6th day and the rest of the study. On the morning of the 7th day, a
ST:STUDY_SUMMARY                 	first-morning baseline urine sample and blood sample were collected from all
ST:STUDY_SUMMARY                 	human subjects after overnight fasting. Participants were then randomly
ST:STUDY_SUMMARY                 	allocated into two groups (n=9) to consume cranberry juice or apple juice. Six
ST:STUDY_SUMMARY                 	bottles (250 ml/bottle) of juice were given to participants to drink in the
ST:STUDY_SUMMARY                 	morning and evening of the 7th, 8th, and 9th day. On the morning of 10th day,
ST:STUDY_SUMMARY                 	all subjects returned to the clinical unit to provide a first-morning urine
ST:STUDY_SUMMARY                 	sample after overnight fasting. The blood sample was also collected from
ST:STUDY_SUMMARY                 	participants 30 min later after they drank another bottle of juice in the
ST:STUDY_SUMMARY                 	morning. After two-weeks of wash out period, participants switched to the
ST:STUDY_SUMMARY                 	alternative regimen and repeated the protocol. One human subject was dropped off
ST:STUDY_SUMMARY                 	this study because she missed part of her appointments. Another two human
ST:STUDY_SUMMARY                 	subjects were removed from urine metabolomics analyses because they failed to
ST:STUDY_SUMMARY                 	provide required urine samples after juice drinking.The present study aimed to
ST:STUDY_SUMMARY                 	investigate overall metabolic changes caused by procyanidins concentrates from
ST:STUDY_SUMMARY                 	cranberries and apples using a global LCMS based metabolomics approach. All
ST:STUDY_SUMMARY                 	plasma and urine samples were stored at -80oC until analysis.
ST:INSTITUTE                     	University of Florida
ST:DEPARTMENT                    	SECIM
ST:LABORATORY                    	Gu
ST:LAST_NAME                     	Liu
ST:FIRST_NAME                    	Haiyan
ST:ADDRESS                       	--
ST:EMAIL                         	haiyan66@ufl.edu
ST:PHONE                         	352-392-1991x210
ST:NUM_GROUPS                    	3
ST:TOTAL_SUBJECTS                	51
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:SUBJECT_COMMENTS              	Gu_subjects_human.txt
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	b1	Treatment :Baseline plasma	
SUBJECT_SAMPLE_FACTORS           	-	b2	Treatment :Baseline plasma	
SUBJECT_SAMPLE_FACTORS           	-	b3	Treatment :Baseline plasma	
SUBJECT_SAMPLE_FACTORS           	-	b4	Treatment :Baseline plasma	
SUBJECT_SAMPLE_FACTORS           	-	b6	Treatment :Baseline plasma	
SUBJECT_SAMPLE_FACTORS           	-	b7	Treatment :Baseline plasma	
SUBJECT_SAMPLE_FACTORS           	-	b8	Treatment :Baseline plasma	
SUBJECT_SAMPLE_FACTORS           	-	b9	Treatment :Baseline plasma	
SUBJECT_SAMPLE_FACTORS           	-	b10	Treatment :Baseline plasma	
SUBJECT_SAMPLE_FACTORS           	-	b11	Treatment :Baseline plasma	
SUBJECT_SAMPLE_FACTORS           	-	b12	Treatment :Baseline plasma	
SUBJECT_SAMPLE_FACTORS           	-	b13	Treatment :Baseline plasma	
SUBJECT_SAMPLE_FACTORS           	-	b14	Treatment :Baseline plasma	
SUBJECT_SAMPLE_FACTORS           	-	b15	Treatment :Baseline plasma	
SUBJECT_SAMPLE_FACTORS           	-	b16	Treatment :Baseline plasma	
SUBJECT_SAMPLE_FACTORS           	-	b17	Treatment :Baseline plasma	
SUBJECT_SAMPLE_FACTORS           	-	b18	Treatment :Baseline plasma	
SUBJECT_SAMPLE_FACTORS           	-	c1	Treatment :Plasma after drinking cranberry juice	
SUBJECT_SAMPLE_FACTORS           	-	c2	Treatment :Plasma after drinking cranberry juice	
SUBJECT_SAMPLE_FACTORS           	-	c3	Treatment :Plasma after drinking cranberry juice	
SUBJECT_SAMPLE_FACTORS           	-	c4	Treatment :Plasma after drinking cranberry juice	
SUBJECT_SAMPLE_FACTORS           	-	c6	Treatment :Plasma after drinking cranberry juice	
SUBJECT_SAMPLE_FACTORS           	-	c7	Treatment :Plasma after drinking cranberry juice	
SUBJECT_SAMPLE_FACTORS           	-	c8	Treatment :Plasma after drinking cranberry juice	
SUBJECT_SAMPLE_FACTORS           	-	c9	Treatment :Plasma after drinking cranberry juice	
SUBJECT_SAMPLE_FACTORS           	-	c10	Treatment :Plasma after drinking cranberry juice	
SUBJECT_SAMPLE_FACTORS           	-	c11	Treatment :Plasma after drinking cranberry juice	
SUBJECT_SAMPLE_FACTORS           	-	c12	Treatment :Plasma after drinking cranberry juice	
SUBJECT_SAMPLE_FACTORS           	-	c13	Treatment :Plasma after drinking cranberry juice	
SUBJECT_SAMPLE_FACTORS           	-	c14	Treatment :Plasma after drinking cranberry juice	
SUBJECT_SAMPLE_FACTORS           	-	c15	Treatment :Plasma after drinking cranberry juice	
SUBJECT_SAMPLE_FACTORS           	-	c16	Treatment :Plasma after drinking cranberry juice	
SUBJECT_SAMPLE_FACTORS           	-	c17	Treatment :Plasma after drinking cranberry juice	
SUBJECT_SAMPLE_FACTORS           	-	c18	Treatment :Plasma after drinking cranberry juice	
SUBJECT_SAMPLE_FACTORS           	-	a1	Treatment :Plasma after drinking apple juice	
SUBJECT_SAMPLE_FACTORS           	-	a2	Treatment :Plasma after drinking apple juice	
SUBJECT_SAMPLE_FACTORS           	-	a3	Treatment :Plasma after drinking apple juice	
SUBJECT_SAMPLE_FACTORS           	-	a4	Treatment :Plasma after drinking apple juice	
SUBJECT_SAMPLE_FACTORS           	-	a6	Treatment :Plasma after drinking apple juice	
SUBJECT_SAMPLE_FACTORS           	-	a7	Treatment :Plasma after drinking apple juice	
SUBJECT_SAMPLE_FACTORS           	-	a8	Treatment :Plasma after drinking apple juice	
SUBJECT_SAMPLE_FACTORS           	-	a9	Treatment :Plasma after drinking apple juice	
SUBJECT_SAMPLE_FACTORS           	-	a10	Treatment :Plasma after drinking apple juice	
SUBJECT_SAMPLE_FACTORS           	-	a11	Treatment :Plasma after drinking apple juice	
SUBJECT_SAMPLE_FACTORS           	-	a12	Treatment :Plasma after drinking apple juice	
SUBJECT_SAMPLE_FACTORS           	-	a13	Treatment :Plasma after drinking apple juice	
SUBJECT_SAMPLE_FACTORS           	-	a14	Treatment :Plasma after drinking apple juice	
SUBJECT_SAMPLE_FACTORS           	-	a15	Treatment :Plasma after drinking apple juice	
SUBJECT_SAMPLE_FACTORS           	-	a16	Treatment :Plasma after drinking apple juice	
SUBJECT_SAMPLE_FACTORS           	-	a17	Treatment :Plasma after drinking apple juice	
SUBJECT_SAMPLE_FACTORS           	-	a18	Treatment :Plasma after drinking apple juice	
#COLLECTION
CO:COLLECTION_SUMMARY            	n/a
CO:COLLECTION_PROTOCOL_FILENAME  	Gu_collection_human.txt
#TREATMENT
TR:TREATMENT_SUMMARY             	n/a
TR:TREATMENT_PROTOCOL_FILENAME   	Gu_treatment_human.txt
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	n/a
SP:SAMPLEPREP_PROTOCOL_FILENAME  	Metabolomics_LCMSProtocol_plasma.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_plasma.pdf
CH:INTERNAL_STANDARD             	Appendix A - Internal Standard Prep GLCMS.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	b12	c13	b10	b15	c9	c6	b4	b18	a8	c15	b16	b14	c14	b13	b3	a10	c4	a18	a9	a6	a12	c8	c10	b8	b1	c2	b7	c3	a13	b17	a2	b11	b6	c17	a4	a14	a1	a17	c12	a15	c1	a7	b2	c7	c18	a16	c11	a11	b9	a3	c16
Factors	Treatment :Baseline plasma	Treatment :Plasma after drinking cranberry juice	Treatment :Baseline plasma	Treatment :Baseline plasma	Treatment :Plasma after drinking cranberry juice	Treatment :Plasma after drinking cranberry juice	Treatment :Baseline plasma	Treatment :Baseline plasma	Treatment :Plasma after drinking apple juice	Treatment :Plasma after drinking cranberry juice	Treatment :Baseline plasma	Treatment :Baseline plasma	Treatment :Plasma after drinking cranberry juice	Treatment :Baseline plasma	Treatment :Baseline plasma	Treatment :Plasma after drinking apple juice	Treatment :Plasma after drinking cranberry juice	Treatment :Plasma after drinking apple juice	Treatment :Plasma after drinking apple juice	Treatment :Plasma after drinking apple juice	Treatment :Plasma after drinking apple juice	Treatment :Plasma after drinking cranberry juice	Treatment :Plasma after drinking cranberry juice	Treatment :Baseline plasma	Treatment :Baseline plasma	Treatment :Plasma after drinking cranberry juice	Treatment :Baseline plasma	Treatment :Plasma after drinking cranberry juice	Treatment :Plasma after drinking apple juice	Treatment :Baseline plasma	Treatment :Plasma after drinking apple juice	Treatment :Baseline plasma	Treatment :Baseline plasma	Treatment :Plasma after drinking cranberry juice	Treatment :Plasma after drinking apple juice	Treatment :Plasma after drinking apple juice	Treatment :Plasma after drinking apple juice	Treatment :Plasma after drinking apple juice	Treatment :Plasma after drinking cranberry juice	Treatment :Plasma after drinking apple juice	Treatment :Plasma after drinking cranberry juice	Treatment :Plasma after drinking apple juice	Treatment :Baseline plasma	Treatment :Plasma after drinking cranberry juice	Treatment :Plasma after drinking cranberry juice	Treatment :Plasma after drinking apple juice	Treatment :Plasma after drinking cranberry juice	Treatment :Plasma after drinking apple juice	Treatment :Baseline plasma	Treatment :Plasma after drinking apple juice	Treatment :Plasma after drinking cranberry juice
2-Hydroxyhippuric acid	1.31E+06	1.34E+06	1.82E+06	6.46E+05	5.41E+06	2.53E+06	8.32E+05	3.65E+05	2.72E+06	6.38E+06	9.37E+05	1.09E+06	7.6E+06	7.82E+05	4.13E+06	8.59E+05	7.17E+06	6.27E+05	1E+06	7.06E+05	1.01E+06	4.15E+06	6.02E+06	2.75E+06	1.79E+06	4.81E+06	2.13E+06	5.73E+06	4.04E+06	8.44E+05	4.19E+05	7.07E+05	6.82E+05	6.95E+06	2.04E+06	6.18E+05	2.9E+06	5.19E+06	7.59E+06	5.45E+05	8.04E+06	2.71E+06	3.54E+05	3.56E+06	3.54E+06	1.09E+06	3.27E+06	1.15E+06	1.12E+06	8.56E+05	6.9E+06
2-HYDROXYPHENYLACETIC ACID	5.09E+05	1.29E+06	1.07E+06	8.81E+05	7.47E+05	2.15E+06	2.68E+06	1.55E+06	8.85E+05	6.96E+05	1.24E+06	8.63E+05	8.45E+05	1.03E+06	2.01E+06	9.08E+05	2.46E+06	1.15E+06	4.08E+05	1.08E+06	1.02E+06	8.29E+05	1.19E+06	5.94E+05	1.78E+06	2.2E+06	1.79E+06	1.22E+06	7.78E+05	1.32E+06	7.66E+05	7.38E+05	2.21E+06	1.63E+06	3.64E+05	1.08E+06	6.71E+05	1.06E+06	1.33E+06	1.29E+06	1.79E+06	8.86E+05	1.65E+06	2.36E+06	1.47E+06	1.06E+06	1.59E+06	6.6E+05	5.9E+05	5.6E+05	1.11E+06
3-(2-HYDROXYPHENYL)PROPANOATE	1.06E+07	6.1E+06	1.97E+06	5.09E+06	1.95E+07	4.82E+06	1.17E+08	5.18E+06	1.59E+07	4.43E+06	5.96E+06	4.03E+06	9.4E+06	5.36E+06	5.26E+07	4.13E+06	6.05E+06	1.41E+08	5.51E+06	6.36E+06	2.63E+07	1.26E+07	8.02E+07	7.63E+06	1.64E+07	9.8E+07	9.48E+06	2.73E+07	6.87E+06	4.94E+06	5.69E+06	5.41E+06	5.55E+06	7.02E+06	3.8E+06	1.4E+07	7.98E+06	3.84E+07	1.94E+08	2.4E+07	1.06E+08	7.88E+06	8.41E+07	2.27E+07	4.06E+06	8.03E+07	1.35E+08	3.81E+07	4.01E+06	3.7E+06	1.24E+07
3,4-DIHYDROXYPHENYLACETATE	2.75E+05	4.83E+05	4.45E+05	4.14E+05	9.69E+05	4.99E+05	1.05E+06	4.08E+05	1.8E+05	2.26E+05	4.81E+05	4.66E+05	4.77E+05	1.87E+05	5.33E+05	3.08E+05	4.46E+05	4.07E+05	2.38E+05	3.06E+05	2.56E+05	4.22E+05	2.72E+05	1.95E+05	3.16E+05	7.62E+05	3.65E+05	2.56E+05	2.83E+05	4.3E+05	1.76E+05	2.79E+05	4.53E+05	4.1E+05	1.6E+05	2.11E+05	9.59E+04	4.81E+05	5.84E+05	4.14E+05	1.68E+06	2.67E+05	1.98E+06	3.94E+05	2.58E+05	7.12E+05	1.24E+06	1.4E+06	3.96E+05	3.58E+05	1.3E+05
3-SULFINO-L-ALANINE	1.23E+07	2.09E+07	2.11E+07	7.66E+06	1.52E+07	1.1E+07	5.97E+06	8.12E+06	8.78E+06	1.43E+07	7.03E+06	1.03E+07	2.27E+07	1.2E+07	9.16E+06	1.49E+07	1.1E+07	7.47E+06	7.92E+06	1.11E+07	1.8E+07	1.32E+07	7.87E+06	1.15E+07	1.14E+07	7.28E+06	1.04E+07	1.09E+07	2.13E+07	1.26E+07	1.22E+07	1.58E+07	1.15E+07	1.73E+07	1.3E+07	8.16E+06	8.74E+06	6.63E+06	7.66E+06	9.41E+06	2.87E+06	1.18E+07	5.85E+06	7.2E+06	1.5E+07	9.65E+06	7.24E+06	9.44E+06	1.04E+07	1.95E+07	1.4E+07
3-UREIDOPROPIONATE	2.87E+05	5.69E+05	2.06E+05	2.67E+05	1.66E+06	3.09E+05	3.1E+05	2.2E+05	4.8E+05	8.4E+05	2.22E+05	4.19E+05	6.87E+05	2.16E+05	1.55E+05	3.18E+05	2.85E+05	9.47E+05	4.91E+05	4.11E+05	1.92E+05	8.2E+05	4.31E+05	7.84E+05	3.61E+05	6.2E+04	2.17E+05	2.91E+05	3.41E+05	5.69E+04	4.81E+05	4.23E+05	2.31E+05	1.73E+05	3.38E+05	6.01E+04	9.2E+05	2.83E+05	4.35E+05	1.98E+05	3.65E+05	2.85E+05	1.6E+05	1.45E+05	3.46E+05	3.89E+05	1.91E+05	2.93E+05	8.27E+05	4.05E+05	2.32E+05
4-HYDROXYBENZALDEHYDE_1	1.72E+06	6.37E+05	1.59E+06	3.21E+06	1.69E+06	1.35E+06	2.53E+06	1.58E+06	2.76E+06	1.99E+06	2.84E+06	1.2E+06	1.11E+06	1.56E+06	5.17E+05	1.84E+06	7.39E+05	1.57E+06	8.53E+05	1.48E+06	1.55E+06	9.9E+05	1.04E+06	1.65E+06	1.41E+06	1.57E+06	2.1E+06	1.69E+06	1.34E+06	1.59E+06	1.43E+06	1.27E+06	1.01E+06	7.2E+05	9.26E+05	1.33E+06	6.65E+05	1.26E+06	1.12E+06	1.99E+06	1.08E+06	1.51E+06	1.55E+06	7.88E+05	8.86E+05	7.93E+05	1.25E+06	1.93E+06	2.02E+06	8.01E+05	4.57E+05
4-HYDROXYBENZALDEHYDE_2	1.7E+06	1.32E+06	1.72E+06	4.08E+06	2.21E+06	1.48E+06	1.66E+06	2.21E+06	4.85E+05	1.1E+06	9.55E+05	1.71E+06	8.58E+05	6.9E+05	7.29E+05	1.94E+06	2.48E+06	1.27E+06	7.6E+05	1.64E+06	1.35E+06	8.51E+05	9.44E+05	7.88E+05	1.2E+06	1.08E+06	1.57E+06	2.3E+06	5.06E+05	3.49E+06	9.73E+05	2.01E+06	1.9E+06	1.86E+06	9.47E+05	1.03E+06	6.63E+05	1.4E+06	1.86E+06	2.58E+06	2.8E+06	1.47E+06	8.03E+05	4.07E+06	1.23E+06	8.6E+05	6.74E+05	1.54E+06	1.5E+06	3.74E+05	6.17E+05
4-METHYL-2-OXO-PENTANOIC ACID	1.13E+06	7.26E+05	6.94E+05	1.23E+06	7.51E+05	1.63E+06	1.1E+06	1.69E+06	1.08E+06	1.35E+06	1.07E+06	1.53E+06	5.07E+05	7.2E+05	1.01E+06	1.09E+06	7.26E+05	6.24E+05	1.29E+06	1.33E+06	6.97E+05	6.73E+05	5.55E+05	1.3E+06	5.34E+05	1.81E+06	9.41E+05	6.75E+05	8.62E+05	1E+06	7.54E+05	9.63E+05	7.22E+05	1.41E+06	9.69E+05	9.25E+05	8.69E+05	5.97E+05	6.47E+05	6.56E+05	8.81E+05	1.52E+06	1.37E+06	2.36E+06	5.73E+05	6.29E+05	7.01E+05	1.98E+06	1.16E+06	3.65E+05	4.65E+05
4-PYRIDOXATE	3.44E+05	5.9E+05	5.82E+05	6.05E+05	4.52E+05	4.24E+05	6.02E+05	6.11E+05	6.92E+05	7.82E+05	6.8E+05	5.21E+05	3.23E+05	4.63E+05	5.5E+05	4.75E+05	4.07E+05	3.84E+05	3.32E+05	2.9E+06	3.66E+05	1.52E+05	6.77E+05	6.98E+05	4.27E+05	3.85E+05	4.93E+05	4.12E+05	6.27E+05	7.09E+05	6.56E+05	3.58E+05	6.07E+05	9.11E+05	6.07E+05	3.31E+05	5.3E+05	4.36E+05	4.46E+05	6.74E+05	4.35E+05	3.98E+05	6.03E+05	5.28E+05	4.12E+05	3.38E+05	2.31E+05	2.37E+05	8.31E+05	5.01E+05	3.54E+05
5-OXO-L-PROLINE_1	3.82E+07	4.79E+07	2.58E+07	3.49E+07	5.78E+07	4.12E+07	4.71E+07	3.34E+07	4.01E+07	3.34E+07	4.06E+07	3.05E+07	4.33E+07	5.39E+07	4.89E+07	2.86E+07	3.59E+07	6.79E+07	5.18E+07	3.65E+07	4.28E+07	4.26E+07	4.42E+07	4.08E+07	2.84E+07	5.14E+07	3.16E+07	4.11E+07	4.9E+07	2.73E+07	4.05E+07	3.27E+07	3.75E+07	2.78E+07	3.24E+07	2.93E+07	2.84E+07	3.74E+07	8.34E+07	3.47E+07	4.24E+07	2.79E+07	4.8E+07	3.65E+07	3.23E+07	5.14E+07	6.09E+07	4.07E+07	4.17E+07	4.21E+07	3.32E+07
5-OXO-L-PROLINE_2	3.26E+07	5.84E+07	4.19E+07	2.84E+07	1.38E+07	2.64E+07	1.85E+07	2.72E+07	2.46E+07	3.23E+07	2.33E+07	3.28E+07	4.1E+07	5.76E+06	1.54E+07	1.96E+07	3.05E+07	3.25E+07	4.5E+06	2.33E+07	2.65E+07	1.15E+07	1.94E+07	2.19E+07	2.2E+07	1.5E+07	1.77E+07	1.39E+07	1.06E+07	3.77E+07	3.74E+07	3.81E+07	2.38E+07	3.64E+07	5.03E+06	1.94E+07	3.59E+07	1.83E+07	3.52E+07	1.66E+07	2.55E+07	3.48E+07	1.23E+07	1.25E+07	4.23E+07	1.78E+07	2.96E+07	1.45E+07	1.11E+07	1.24E+07	2.18E+06
ALDOPENTOSE	1.2E+07	1.36E+07	8.71E+06	1.26E+07	1.3E+07	1.75E+07	1.04E+07	1.29E+07	1.81E+07	1.37E+07	1.4E+07	9.77E+06	1.25E+07	1.08E+07	1.27E+07	1.5E+07	1.41E+07	1.24E+07	1.34E+07	2.08E+07	1.54E+07	1.14E+07	1.13E+07	1.05E+07	1.32E+07	1.18E+07	1.3E+07	1.52E+07	1.07E+07	1.22E+07	1.54E+07	1.38E+07	1.17E+07	1.54E+07	1.62E+07	1.67E+07	2.02E+07	1.1E+07	1.05E+07	1.66E+07	9.89E+06	1.78E+07	9.76E+06	1.66E+07	1.56E+07	1.01E+07	1.2E+07	1.4E+07	1.29E+07	1.44E+07	1.2E+07
ALLANTOIN	1.3E+07	1.84E+07	8.99E+06	1.14E+07	1.68E+07	3.55E+07	1.67E+07	8.67E+06	1.7E+07	2E+07	1.07E+07	1.52E+07	1.57E+07	1.15E+07	1.91E+07	1.48E+07	2.25E+07	1.26E+07	1.95E+07	1.16E+07	1.56E+07	1.36E+07	1.02E+07	1.74E+07	2.37E+07	1.74E+07	2.65E+07	1.72E+07	1.01E+07	1.41E+07	9.19E+06	1.41E+07	2.83E+07	1.22E+07	1.07E+07	1.85E+07	1.12E+07	1.18E+07	1.16E+07	2.92E+07	9.61E+06	1.1E+07	1.57E+07	3.33E+07	1.34E+07	1.23E+07	7.51E+06	1.29E+07	1.39E+07	1.41E+07	1.28E+07
Arachidonic Acid (20:4)	8.29E+06	8.27E+06	2.47E+06	4.33E+06	5.98E+06	8.9E+06	1.45E+07	1.2E+07	4.73E+06	1.48E+07	1.12E+07	5.67E+06	5.78E+06	7.34E+06	9.97E+06	3.6E+06	4.68E+06	9.55E+06	5.85E+06	4.96E+06	7.2E+06	5.03E+06	8.62E+06	3.91E+06	1.21E+07	2.1E+07	1.8E+07	6.12E+06	3.87E+06	4.6E+06	7.08E+06	1.21E+07	9.44E+06	6.1E+06	7.44E+06	5.84E+06	3.6E+06	5.15E+06	4.5E+06	4.06E+07	8.02E+06	1.38E+07	1.39E+07	1.28E+07	1.5E+07	1.02E+07	2.01E+07	5.39E+06	6.29E+07	9.82E+06	6.76E+06
ASPARAGINE	8.75E+05	1.33E+06	6.51E+05	1.11E+06	1.88E+06	1.29E+06	1.48E+06	1.05E+06	1.11E+06	1.26E+06	1.12E+06	1.52E+06	1.18E+06	1.24E+06	1.12E+06	8.82E+05	1.43E+06	9.45E+05	1.8E+06	1.28E+06	1.19E+06	1.33E+06	9.72E+05	9.61E+05	1.61E+06	9.05E+05	8.96E+05	1.24E+06	1.17E+06	1E+06	1.36E+06	1.17E+06	9.6E+05	8.43E+05	1.53E+06	1.35E+06	1.24E+06	1.1E+06	7.95E+05	1.22E+06	1.88E+06	7.73E+05	8.63E+05	7.72E+05	7.37E+05	1.11E+06	1.07E+06	1E+06	1.32E+06	1.3E+06	1.08E+06
ASPARTATE	1.17E+07	1.43E+07	1.76E+07	5.26E+06	1.71E+07	1.42E+07	4.67E+06	9.36E+06	9.93E+06	8.87E+06	4.77E+06	1.3E+07	1.72E+07	1.85E+07	7.08E+06	9.68E+06	1.11E+07	1.14E+07	2.04E+07	1.07E+07	1.35E+07	1.68E+07	1.26E+07	1.26E+07	9.5E+06	7.31E+06	6.81E+06	6.14E+06	1.92E+07	8.25E+06	8.78E+06	1.22E+07	9.06E+06	1.03E+07	1.91E+07	8.08E+06	7.21E+06	1.22E+07	1.03E+07	4.86E+06	4.19E+06	8.03E+06	7.25E+06	6.43E+06	9.25E+06	9.34E+06	9.85E+06	1.12E+07	1E+07	1.61E+07	1.29E+07
BENZOATE	6.08E+06	4.91E+06	5.93E+06	9.96E+06	4.05E+06	9.9E+06	1.43E+07	9.87E+06	7.08E+06	2.7E+06	1.21E+07	7.37E+06	3.66E+06	3.53E+06	1.36E+07	1.08E+07	1.19E+07	3.4E+06	4.43E+06	9.04E+06	1.04E+07	3.77E+06	2.14E+06	3.23E+06	7.13E+06	9.84E+06	1.23E+07	9.83E+06	1.73E+06	1.57E+07	3.11E+06	6.11E+06	1.43E+07	1.52E+07	2.26E+06	9.06E+06	2.24E+06	2.05E+06	4.03E+06	1.19E+07	1.05E+07	6.57E+06	1.06E+07	1.53E+07	6.18E+06	3.17E+06	5.71E+06	8.64E+06	4.92E+06	4.14E+06	2.46E+06
C6H12O6-HEXOSE/KETOSE/INOSITOL	1.68E+08	1.58E+08	1.25E+08	1.54E+08	1.46E+08	2.06E+08	1.57E+08	1.86E+08	2E+08	1.55E+08	1.42E+08	1.53E+08	1.48E+08	1.41E+08	1.56E+08	1.74E+08	1.28E+08	1.9E+08	1.5E+08	3.21E+08	1.83E+08	1.18E+08	1.98E+08	1.15E+08	1.39E+08	1.45E+08	1.64E+08	1.72E+08	1.27E+08	1.61E+08	1.91E+08	1.84E+08	1.39E+08	1.97E+08	2.1E+08	1.7E+08	2.31E+08	1.8E+08	1.7E+08	2.39E+08	1.25E+08	2.39E+08	1.33E+08	2.02E+08	1.38E+08	1.19E+08	1.76E+08	1.74E+08	1.34E+08	1.85E+08	1.26E+08
CAFFEATE	9.64E+06	7.77E+06	5.4E+06	7.74E+06	1.4E+07	1.52E+07	2.83E+07	9.01E+06	2.21E+07	6.41E+06	9.44E+06	8.94E+06	9.1E+06	6.59E+06	1.58E+07	6.55E+06	1.01E+07	3.11E+07	1.12E+07	1.22E+07	1.29E+07	2.4E+07	1.9E+07	1.99E+07	1.36E+07	1.87E+07	8.73E+06	8.47E+06	7.74E+06	5.65E+06	9.47E+06	8.21E+06	1.08E+07	7.93E+06	1.08E+07	7.93E+06	1.7E+07	1.45E+07	3.64E+07	9.31E+06	2.89E+07	1.12E+07	1.58E+07	1.31E+07	7.24E+06	2.56E+07	2.92E+07	1.48E+07	9.14E+06	6.18E+06	8.35E+06
Catechol Sulfate	8.92E+06	3.8E+07	1.29E+07	1.94E+07	5.54E+07	7.32E+07	2.9E+07	1.82E+07	5.5E+07	4.24E+07	6.17E+07	1.45E+07	4.01E+08	3.08E+07	4.87E+07	4.36E+07	3.04E+08	3.35E+07	5.02E+07	1.98E+07	1.86E+07	2.03E+08	3.38E+07	5.64E+07	9.49E+06	9.49E+07	4.06E+07	1.17E+08	4.33E+07	3.39E+07	3.89E+07	1.1E+07	2.14E+07	1.5E+08	4.96E+07	2.24E+07	3.48E+07	6.16E+07	1.02E+08	9.5E+06	1.02E+08	2.29E+07	1.49E+07	2.59E+08	1.84E+08	6E+07	1.89E+08	2.45E+07	2.41E+07	2.58E+07	2.2E+08
CITRAMALATE_1	1.18E+07	1.6E+07	4.87E+06	1.38E+07	7.5E+06	8.62E+06	5.64E+06	1.49E+07	2.01E+07	1.96E+07	1.08E+07	8.45E+06	1.26E+07	6.08E+06	7.91E+06	1.45E+07	1.28E+07	1.39E+07	8.4E+06	1.61E+07	1.21E+07	1.91E+07	1.49E+07	3.93E+07	1.39E+07	4.7E+06	1.85E+07	4.98E+06	6.88E+06	1.07E+07	1.05E+07	1.51E+07	1.34E+07	1.33E+07	1.63E+07	1.3E+07	1.56E+07	1.15E+07	9.87E+06	1.71E+07	1.44E+07	1.74E+07	1.45E+07	1.42E+07	1.15E+07	9.32E+06	1.57E+07	1.64E+07	1.1E+07	1.05E+07	1.08E+07
CITRAMALATE_2	2.13E+06	2.15E+06	1.56E+06	2.5E+06	2.31E+06	1.12E+06	1.51E+06	2.59E+06	3.81E+06	3.27E+06	2.7E+06	1.98E+06	2.23E+06	2.78E+06	3.5E+06	2.85E+06	6.01E+05	1.34E+07	2.59E+06	1.4E+06	3.62E+06	8.44E+05	4.8E+06	4.62E+06	2.38E+06	2.76E+06	2.18E+06	2.78E+06	8.09E+05	1.98E+06	2.72E+06	2.73E+06	1.79E+06	1.85E+06	2.38E+06	2.02E+06	2.64E+06	3.81E+06	1.8E+07	3.75E+06	3.83E+06	2.59E+06	2.34E+06	1.33E+06	1.32E+06	5.5E+06	1.2E+07	5.63E+06	1.82E+06	1.48E+06	1.13E+06
CITRULLINE	8.14E+06	7.11E+06	4.18E+06	4.77E+06	6.22E+06	6.18E+06	7.72E+06	6.16E+06	8.01E+06	3.01E+06	7.55E+06	1.31E+07	8.82E+06	8.9E+06	6.3E+06	4.76E+06	4.52E+06	3.76E+06	5.26E+06	5.12E+06	6.51E+06	7.63E+06	4.45E+06	7E+06	6.32E+06	4.53E+06	7.21E+06	3.6E+06	6.16E+06	6.89E+06	8.06E+06	5.25E+06	4.88E+06	4.44E+06	4.29E+06	6.87E+06	5.25E+06	7.72E+06	4.85E+06	2.82E+06	5.14E+06	6.41E+06	6.03E+06	5.44E+06	4.16E+06	3.17E+06	3.36E+06	3.31E+06	6.08E+06	3.3E+06	5.31E+06
CREATINE	7.6E+06	1.24E+07	6.51E+06	1.1E+07	6.22E+06	7.73E+06	6.07E+06	7.27E+06	5.25E+06	1.08E+07	7.43E+06	1.12E+07	1.08E+07	9.85E+06	5.57E+06	9.29E+06	8.86E+06	9.06E+06	1.05E+07	1.24E+07	1.31E+07	6.08E+06	7.41E+06	2.31E+06	1.08E+07	4.83E+06	9.15E+06	6.42E+06	7.06E+06	5.54E+06	1.65E+07	8.17E+06	6.79E+06	6.34E+06	1.63E+07	1.39E+07	1.62E+07	6.79E+06	4.28E+06	1.05E+07	6.16E+06	1.19E+07	7.3E+06	6.74E+06	7.52E+06	2.33E+06	5.51E+06	7.09E+06	9.27E+06	8.55E+06	5.85E+06
Docosahexaenoic Acid (22:6)	8.26E+06	2.82E+07	5.06E+06	9.1E+06	1.14E+07	1.31E+07	1.85E+07	1.53E+07	9.16E+06	1.95E+07	1.13E+07	6.37E+06	5.87E+06	1.16E+07	1.93E+07	4.27E+06	4.21E+06	1.39E+07	5.55E+06	5.8E+06	7.59E+06	8.7E+06	1.31E+07	1.01E+07	9.16E+06	1.83E+07	2.41E+07	1.12E+07	3.94E+06	8.39E+06	6.14E+06	1.53E+07	8.89E+06	9.41E+06	8.01E+06	6.55E+06	2.66E+06	8.88E+06	5.11E+06	6.96E+07	6.3E+06	2.89E+07	1.31E+07	1.41E+07	1.36E+07	8.22E+06	1.84E+07	5.4E+06	3.93E+07	1.11E+07	6.04E+06
ETHYLMALONIC ACID	7.26E+05	6.7E+05	4.59E+05	5.14E+05	9.72E+05	7.47E+05	7.66E+05	4.49E+05	9.78E+05	4.28E+05	4.78E+05	8.06E+05	6.76E+05	5.54E+05	9.49E+05	4.91E+05	6.22E+05	1.09E+06	9.28E+05	8.32E+05	7.97E+05	7.03E+05	7.78E+05	6.92E+05	8.7E+05	7.2E+05	7.77E+05	6.37E+05	9.44E+05	2.68E+05	8.88E+05	1.48E+05	5.91E+05	4.34E+05	5.26E+05	5.74E+05	1.18E+06	5.65E+05	1.6E+06	6.17E+05	1.27E+06	7.21E+05	6.77E+05	6.61E+05	4.4E+05	6.02E+05	1.32E+06	5.83E+05	7.86E+05	7.94E+05	4.73E+05
Ferulic acid sulfate	7.97E+04	1.45E+05	7.75E+04	1.36E+04	7.5E+05	9.17E+05	7.85E+04	2.08E+04	3.26E+04	9.69E+05	1.32E+05	6.18E+04	2E+06	4.57E+04	9.38E+04	8.29E+04	1.09E+06	4.16E+04	7.12E+04	4.74E+04	5.43E+04	4.96E+05	1.98E+06	4.19E+04	6.33E+03	7.2E+05	1.25E+05	1.77E+06	2.21E+05	8.26E+04	8.1E+03	5.11E+04	1.53E+04	1.69E+06	6.65E+04	6.4E+04	1.05E+05	8.84E+04	1.9E+06	1.89E+04	1.07E+06	4.44E+05	5.83E+03	1.07E+06	1.06E+06	7.67E+04	8.25E+05	2.02E+05	1.68E+04	4.49E+04	2.18E+06
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE	3.69E+07	2.44E+07	1.94E+07	2.34E+07	1.79E+07	2.88E+07	1.98E+07	2.02E+07	1.92E+07	1.89E+07	1.82E+07	3.62E+07	1.8E+07	9.42E+06	2.98E+07	2.18E+07	3.05E+07	1.43E+07	1.73E+07	2.14E+07	2.6E+07	1.18E+07	8.89E+06	1.81E+07	2.87E+07	2.71E+07	2.27E+07	2.5E+07	6.99E+06	2.46E+07	1.55E+07	3.63E+07	2.24E+07	2.39E+07	1.35E+07	2.27E+07	1.8E+07	8.68E+06	1.35E+07	2.48E+07	1.75E+07	1.55E+07	2.27E+07	2.64E+07	2.39E+07	1.01E+07	2.14E+07	1.83E+07	2.57E+07	3.36E+07	5.51E+06
GLUCOSE/FRUCTOSE [M+Cl]-	1.71E+09	1.6E+09	1.45E+09	1.6E+09	1.44E+09	1.98E+09	1.57E+09	1.74E+09	1.88E+09	1.62E+09	1.47E+09	1.66E+09	1.65E+09	1.59E+09	1.56E+09	1.79E+09	1.41E+09	1.8E+09	1.5E+09	2.46E+09	1.77E+09	1.42E+09	1.9E+09	1.32E+09	1.47E+09	1.47E+09	1.65E+09	1.59E+09	1.41E+09	1.63E+09	1.85E+09	1.8E+09	1.39E+09	1.77E+09	1.92E+09	1.62E+09	1.93E+09	1.58E+09	1.6E+09	2E+09	1.39E+09	1.98E+09	1.33E+09	1.82E+09	1.34E+09	1.19E+09	1.65E+09	1.57E+09	1.29E+09	1.58E+09	1.26E+09
GLUTARATE	1.16E+06	1.09E+06	6.56E+05	3.13E+05	1.09E+06	5.7E+05	7.09E+05	7.85E+05	5.43E+05	8.82E+05	8.22E+05	9.04E+05	1.06E+06	7.94E+05	5.92E+05	1.48E+06	7.11E+05	1.43E+06	8.38E+05	7.96E+05	1.2E+06	8.81E+05	6.36E+05	6.41E+05	6.19E+05	4.37E+05	6.74E+05	4.87E+05	7.85E+05	9.29E+05	8.98E+05	9.02E+05	5.88E+05	1.38E+06	4.67E+05	8.01E+05	8.22E+05	1.23E+06	1.43E+06	8.84E+05	9.41E+05	8.97E+05	2.91E+05	5.63E+05	9.16E+05	9.83E+05	1.04E+06	1.24E+06	1.2E+06	1.2E+06	7.28E+05
GLYCERIC ACID	5.43E+06	6.78E+06	4.19E+06	6.49E+06	8.7E+06	9.27E+06	3.86E+06	7.13E+06	9.51E+06	6.13E+06	9E+06	5.52E+06	6.69E+06	9.35E+06	5.51E+06	1.15E+07	7.96E+06	3.36E+06	7.73E+06	1.84E+07	1.2E+07	9.38E+06	3.07E+06	5.88E+06	7.4E+06	5.5E+06	6.32E+06	5.95E+06	9.08E+06	7.33E+06	9.25E+06	6.05E+06	7.12E+06	6.71E+06	9.08E+06	1.46E+07	1.12E+07	5.58E+06	2.12E+06	6.84E+06	3.25E+06	6.83E+06	3.99E+06	6.5E+06	5.91E+06	4.69E+06	2.65E+06	6.1E+06	8.31E+06	8.81E+06	6.49E+06
GLYCOCHOLATE	1.5E+05	5.67E+05	9.02E+04	1.67E+05	1.74E+05	1.52E+05	1.91E+05	4.79E+05	3.26E+05	4.42E+05	4.27E+05	8.81E+05	1.36E+06	3.57E+05	5.1E+05	3.41E+05	3.24E+05	7.46E+05	2.01E+05	3.98E+05	3.76E+05	4.29E+05	1.18E+06	2.87E+05	1.7E+05	8.06E+05	5.45E+04	5.31E+05	5.22E+05	5.78E+05	7.53E+05	2.36E+05	2.7E+05	4.95E+05	3.85E+05	1E+06	3.86E+05	4.77E+05	9.05E+05	2.37E+05	4.04E+05	3.09E+05	1.65E+05	1.75E+05	8.4E+05	7.34E+05	3.49E+05	2.17E+05	1.06E+05	1.07E+06	5.79E+05
GUANINE	7.37E+05	1.07E+06	3.48E+05	6.79E+04	1.24E+06	1.92E+05	9.56E+05	4.61E+04	1.28E+04	8.3E+05	2.48E+04	3.63E+05	1.33E+06	3.31E+05	6.93E+04	6.22E+05	1.11E+06	4.22E+05	5.54E+05	6.75E+05	1.03E+06	7.39E+05	5.94E+05	2.94E+04	8.82E+05	7.21E+05	1.12E+06	6.79E+05	1.24E+06	2.32E+04	9.01E+05	3.95E+05	1.76E+06	3.71E+05	6.96E+04	6.27E+05	3.61E+05	6.93E+04	8.52E+04	1.08E+06	1.85E+05	9.68E+05	2.4E+05	5.38E+05	7.81E+05	9.68E+05	2.24E+05	7.03E+05	1.45E+06	7.61E+05	6.98E+05
HEXOSE ALCOHOL	4.02E+04	2.1E+04	9.74E+04	4.29E+04	1.27E+05	4.23E+04	1.03E+05	4.94E+04	1.03E+05	4.64E+04	1.61E+05	1.76E+05	2.09E+05	3.49E+04	5.59E+04	7.83E+04	4.78E+04	1.16E+05	1.94E+05	2.05E+05	1.74E+05	4.8E+04	1.56E+05	4.6E+05	4.94E+04	1E+05	1.02E+06	8.35E+04	2.76E+04	5.07E+04	3.06E+05	8.37E+04	6.96E+04	3.6E+05	3.6E+05	4.07E+04	3.58E+05	8.17E+04	1E+05	2.61E+05	1.37E+04	8.12E+04	6.76E+04	6.68E+04	4.17E+04	5.1E+05	5.62E+04	1.39E+05	3.6E+06	5.07E+05	1.53E+05
HYPOXANTHINE	1.2E+07	1.39E+07	8.12E+06	6.99E+06	1.13E+07	1.14E+07	3.55E+07	9.18E+06	9.12E+06	8.13E+06	1.8E+07	5.73E+06	1.25E+07	1.07E+07	2.59E+07	1.51E+07	1.27E+07	8.24E+06	1.21E+07	1.12E+07	1.77E+07	8.47E+06	6.78E+06	1.31E+07	1.26E+07	1.49E+07	2.2E+07	1.8E+07	1.84E+07	9.68E+06	1.6E+07	8.42E+06	1.7E+07	8.36E+06	2.14E+07	8.52E+06	9.18E+06	5.69E+06	9.78E+06	7.6E+06	8.46E+06	2.64E+07	1.49E+07	1.35E+07	8.9E+06	1.76E+07	1.66E+07	2.06E+07	1.67E+07	1.18E+07	1.32E+07
INDOLE-3-ACETATE	1.01E+05	3.24E+05	3.54E+05	3.26E+05	1.58E+05	4.97E+05	1.19E+06	4.55E+05	2.81E+05	1.73E+05	5.15E+05	1.64E+05	1.5E+05	2.22E+05	1.08E+06	3.04E+05	7.46E+05	7.23E+05	6.96E+04	2.19E+05	2.86E+05	1.52E+05	4.51E+05	1.55E+05	7.05E+05	1.39E+06	6.09E+05	6.21E+05	1.83E+05	4.57E+05	2.14E+05	2.21E+05	7.27E+05	4.48E+05	7.21E+04	2.77E+05	1.43E+05	1.92E+05	7.14E+05	6.78E+05	8.12E+05	1.59E+05	9.78E+05	7.55E+05	4.6E+05	4.55E+05	7.44E+05	2.44E+05	1.69E+05	1.47E+05	1.61E+05
ISOCITRIC ACID	6.06E+05	6.58E+05	2.73E+05	3.3E+05	5.05E+05	8.21E+05	7.01E+05	5.07E+05	5.51E+05	4.81E+05	6.18E+05	4.61E+05	4.25E+05	5.89E+05	4.11E+05	4.25E+05	5.54E+05	5.18E+05	2.29E+05	5.11E+05	6E+05	4.47E+05	4.81E+05	4.27E+05	4.47E+05	4.31E+05	3.69E+05	3.2E+05	5.07E+05	6.91E+05	5.39E+05	4.07E+05	4.46E+05	4.04E+05	4.69E+05	3.46E+05	5.43E+05	4.5E+05	5.73E+05	3.6E+05	4.34E+05	4.45E+05	3.58E+05	4.45E+05	7.06E+05	6.83E+05	5.11E+05	3.57E+05	3.14E+05	4.21E+05	3.64E+05
L-CARNITINE	9.11E+06	1.31E+07	7.71E+06	8.31E+06	5.95E+06	1.13E+07	6.45E+06	9.5E+06	7.84E+06	9.84E+06	1.17E+07	9.08E+06	9.71E+06	1.16E+07	5.79E+06	1E+07	8.85E+06	8.28E+06	6.24E+06	1.04E+07	1.05E+07	8.14E+06	1.04E+07	4.69E+06	8.9E+06	6.24E+06	9.49E+06	5.8E+06	8.72E+06	8.13E+06	6.99E+06	1.07E+07	9.24E+06	8.72E+06	7.9E+06	9.38E+06	9.24E+06	7.44E+06	7.3E+06	6.64E+06	8.47E+06	1.07E+07	5.83E+06	1.11E+07	1.06E+07	9.35E+06	1.23E+07	1.1E+07	4.78E+06	6.84E+06	1.18E+07
L-Cysteine-S-Sulfate	1.83E+05	4.64E+05	4.29E+05	5.57E+05	6.25E+05	2.7E+06	2.05E+06	7.2E+05	1.16E+06	7.21E+05	6.11E+05	4.05E+05	4.18E+05	1.27E+06	1.79E+06	3.9E+05	1.34E+06	6.41E+05	8.78E+05	2.86E+05	3.22E+05	9.61E+05	7.27E+05	8.62E+05	2.06E+06	1.71E+06	2.17E+06	1.79E+06	8.39E+05	3.34E+05	4.87E+05	9.46E+04	1.93E+06	1.07E+05	1.08E+06	5.5E+05	2.26E+05	4.63E+05	3.07E+05	1.05E+06	2.17E+06	4.39E+05	1.88E+06	1.72E+06	4.64E+05	7.86E+05	9.4E+04	1.27E+05	5.51E+05	3.88E+05	1.3E+06
LEUCINE	2.9E+06	2.86E+06	1.37E+06	1.84E+06	2.59E+06	2.77E+06	2.46E+06	3.16E+06	2.09E+06	2.19E+06	3.72E+06	3.05E+06	2.78E+06	3.54E+06	2.46E+06	3.1E+06	2.83E+06	2.51E+06	2.43E+06	3.06E+06	2.86E+06	3.91E+06	2.53E+06	2.39E+06	2.06E+06	1.98E+06	3.63E+06	1.91E+06	3E+06	3.08E+06	3.11E+06	3.8E+06	2.94E+06	2.91E+06	3.08E+06	2.63E+06	3.89E+06	4.99E+06	3.25E+06	1.77E+06	4.01E+06	4.55E+06	2.18E+06	4.71E+06	2.97E+06	2.58E+06	3.03E+06	2.23E+06	2.96E+06	2.28E+06	3.34E+06
L-GLUTAMIC ACID	4.87E+06	5.79E+06	3.87E+06	3.47E+06	2.63E+06	3.49E+06	6.48E+06	4.71E+06	6.34E+06	4.14E+06	3.59E+06	2.76E+06	3.74E+06	4.44E+06	4.28E+06	7.49E+06	2.96E+06	2.79E+06	2.76E+06	3.81E+06	7.85E+06	3.29E+06	7.57E+06	1.63E+06	1.93E+06	1.67E+06	5.6E+06	4.92E+06	2.74E+06	2.06E+06	2.27E+06	2.59E+06	2.34E+06	4.5E+06	3.87E+06	3.76E+06	3.13E+06	2.39E+06	4.28E+06	2.43E+06	4.38E+06	4.13E+06	1.39E+06	2.33E+06	3.75E+06	3.15E+06	5.73E+06	7.9E+06	1.66E+06	2.37E+06	5.96E+06
L-GLUTAMINE	4.52E+07	5.35E+07	3.3E+07	3.76E+07	6.08E+07	4.95E+07	4.55E+07	5.33E+07	4.93E+07	3.62E+07	5.53E+07	5.27E+07	5.58E+07	5.24E+07	3.87E+07	4.05E+07	4.68E+07	4.58E+07	6.8E+07	4.72E+07	5.64E+07	6.14E+07	4.09E+07	5.19E+07	4.72E+07	4.64E+07	4.85E+07	3.92E+07	5.07E+07	3.9E+07	5.72E+07	4.94E+07	3.65E+07	3.65E+07	4.15E+07	4.57E+07	4.91E+07	4.81E+07	4.55E+07	2.82E+07	4.99E+07	4.82E+07	4.21E+07	4.76E+07	4.5E+07	4.25E+07	4.48E+07	3.89E+07	5.4E+07	4.08E+07	5.02E+07
L-HISTIDINE	1.06E+07	1.01E+07	6.33E+06	8.36E+06	1.35E+07	1.07E+07	9.75E+06	1.26E+07	9.22E+06	1.03E+07	1.44E+07	1.17E+07	1.11E+07	1.01E+07	1.02E+07	1.1E+07	1.03E+07	1.08E+07	1.44E+07	9.98E+06	1.23E+07	1.03E+07	8.55E+06	7.61E+06	1.44E+07	1.07E+07	1.06E+07	9.41E+06	8.66E+06	9.85E+06	1.39E+07	1.07E+07	8.23E+06	9.59E+06	1.09E+07	1E+07	1.7E+07	1E+07	1.04E+07	8.47E+06	1.37E+07	1.13E+07	9.18E+06	1.17E+07	9.31E+06	1.08E+07	8.32E+06	7.91E+06	1.23E+07	1.08E+07	1.05E+07
Linoleic Acid (18:2)	1.24E+07	7.41E+06	3.17E+06	2.58E+06	1.98E+06	1.11E+07	1.21E+07	1.46E+07	1.49E+06	1.58E+07	7.76E+06	1.1E+07	8.22E+06	1.53E+07	1.21E+07	1.64E+06	2.69E+06	4.8E+06	1.25E+06	4.29E+06	3.72E+06	3.24E+06	1.34E+07	5.9E+06	6.44E+06	3.34E+07	2.73E+07	3.89E+06	6.64E+06	5.62E+06	9.93E+06	1.56E+07	5.58E+06	9.11E+06	1.59E+06	3.54E+06	9.23E+05	3.23E+06	2.84E+06	2.98E+07	3.69E+06	1.1E+07	1.68E+07	2.28E+07	9.25E+06	1.93E+06	3.56E+07	3.94E+06	4.98E+07	3.36E+06	5.58E+06
L-ISOLEUCINE	1.06E+06	2.86E+06	6.29E+05	3.72E+05	1.14E+06	1.11E+06	6.25E+05	1.19E+06	7.73E+05	7.24E+05	3.72E+06	3.05E+06	1.42E+06	1.27E+06	1.03E+06	3.1E+06	6.03E+05	1.11E+06	1.29E+06	3.17E+05	1.09E+06	3.84E+06	1.32E+06	7.85E+05	8.37E+05	5.64E+05	3.63E+06	1.91E+06	3E+06	7.7E+05	1.22E+06	1E+06	9.64E+05	9.81E+05	1.06E+06	1.17E+06	1.33E+06	6.32E+06	1.54E+06	6.09E+05	1.5E+06	4.61E+06	9.18E+05	4.65E+06	2.97E+06	2.58E+06	1.23E+06	1.09E+06	1.07E+06	2.28E+06	1.54E+06
L-SERINE	3.83E+05	7.05E+05	3.38E+05	4.26E+05	7.5E+05	1.99E+06	5.14E+05	8.97E+05	8.84E+05	4.21E+05	6.8E+05	1.86E+06	1.09E+06	1.02E+06	4.33E+05	5.72E+05	7.63E+05	1.32E+06	1.25E+06	1.23E+06	6.2E+05	1.19E+06	6.34E+05	4.59E+05	7.36E+05	7.29E+05	4.83E+05	4.22E+05	8.46E+05	7.07E+05	1.8E+06	9.15E+05	9.37E+05	4.47E+05	9.11E+05	7.99E+05	7.07E+05	7.33E+05	5.42E+05	4.19E+05	7.94E+05	8.45E+05	5.44E+05	7.95E+05	6.15E+05	4.93E+05	1.03E+06	6.55E+05	6.77E+05	5.26E+05	5.28E+05
L-TYROSINE	9.28E+06	1.26E+07	6.78E+06	8.3E+06	1.1E+07	1.44E+07	1.21E+07	9.25E+06	8E+06	6.85E+06	1.3E+07	1.15E+07	1.01E+07	1.23E+07	7.19E+06	1.06E+07	9.62E+06	1.05E+07	9.94E+06	1.49E+07	1.07E+07	1.41E+07	1.06E+07	5.69E+06	6.88E+06	5.92E+06	1.1E+07	5.01E+06	9.81E+06	8.51E+06	9.49E+06	9.47E+06	1.29E+07	7.76E+06	8.89E+06	9.18E+06	1.01E+07	1.3E+07	8.34E+06	4.86E+06	9.37E+06	1.3E+07	5.39E+06	1.1E+07	1.08E+07	9.72E+06	9.16E+06	7.09E+06	1.01E+07	6.23E+06	1.11E+07
L-VALINE	6.24E+06	7.88E+06	4.61E+06	5.29E+06	5.9E+06	8.33E+06	6.96E+06	7.09E+06	7.16E+06	6.44E+06	8.98E+06	7.3E+06	7.36E+06	8.62E+06	6.81E+06	9.06E+06	6.77E+06	7.56E+06	6.59E+06	7.82E+06	7.6E+06	1.02E+07	8.3E+06	6E+06	5.83E+06	4.85E+06	9.61E+06	6.42E+06	7.42E+06	6.89E+06	7.37E+06	9.34E+06	7.44E+06	7.55E+06	7.37E+06	7.27E+06	8.81E+06	1.02E+07	7.54E+06	5.51E+06	8.31E+06	1.09E+07	5.5E+06	9.95E+06	7.68E+06	6.8E+06	7.36E+06	8.1E+06	5.63E+06	6.19E+06	8.54E+06
LysoPE (18:1)	1.71E+06	1.05E+06	2.99E+05	1.17E+06	1.37E+06	9.71E+05	1.57E+06	1.49E+06	1.22E+06	1.33E+06	1.89E+06	1.22E+06	1.4E+06	1.35E+06	1.01E+06	1.24E+06	5.93E+05	1.52E+06	1.61E+06	1.12E+06	1.85E+06	1.31E+06	1.14E+06	4.74E+05	1.35E+06	1.92E+06	1.52E+06	8.65E+05	8.71E+05	1.05E+06	1.2E+06	1.49E+06	1.39E+06	1.13E+06	1.06E+06	1.66E+06	9.63E+05	8.77E+05	1.14E+06	2.51E+06	2.41E+06	1.45E+06	1.63E+06	1.15E+06	1.87E+06	1.68E+06	2.22E+06	1.24E+06	6.15E+06	1.48E+06	1.42E+06
MALATE_1	7.96E+06	3.57E+06	5.2E+06	7.95E+06	5.42E+06	4.22E+06	9.82E+06	8.99E+06	4.87E+06	6.48E+06	7.34E+06	2.59E+06	2.7E+06	2.51E+06	3.18E+06	8.38E+06	4.64E+06	1.07E+07	6.69E+06	8.19E+06	7.8E+06	3.85E+06	8.4E+06	3.82E+06	4.09E+06	5.15E+06	5.77E+06	4.93E+06	2.6E+06	3.3E+06	6.3E+06	5.66E+06	2.92E+06	3.15E+06	9.14E+06	6.97E+06	7.66E+06	3.34E+06	1.15E+07	1.04E+07	4.23E+06	1.3E+07	3.58E+06	4.91E+06	3.82E+06	6.79E+06	4.9E+06	9.18E+06	5.06E+06	5.42E+06	3.61E+06
MALATE_2	3.28E+06	2.6E+06	1.24E+06	2.17E+06	3.74E+06	4.18E+06	2.98E+06	2.97E+06	2.6E+06	4.36E+06	3.08E+06	2.64E+06	4.4E+06	1.47E+06	2.03E+06	2.81E+06	3.22E+06	7.22E+06	3.33E+06	2.91E+06	4.66E+06	2.75E+06	4.43E+06	2.15E+06	2.77E+06	3.99E+06	2.28E+06	2.34E+06	2.1E+06	2.13E+06	2.27E+06	3.73E+06	1.84E+06	3.52E+06	2.01E+06	2.75E+06	3.39E+06	2.78E+06	1.6E+07	2.81E+06	3.72E+06	4E+06	2.34E+06	3.76E+06	2.27E+06	5.3E+06	8.05E+06	1.15E+07	2.43E+06	3.13E+06	2.06E+06
MALEIC ACID	2.23E+07	1.57E+07	7.33E+06	1.32E+07	2.24E+07	2.12E+07	2.37E+07	1.46E+07	1.91E+07	1.44E+07	1.77E+07	1.52E+07	2.13E+07	1.36E+07	1.2E+07	2.06E+07	1.73E+07	3.81E+07	2E+07	1.64E+07	2.35E+07	1.88E+07	2.65E+07	1.88E+07	1.19E+07	2.51E+07	1.3E+07	1.26E+07	1.55E+07	1.22E+07	1.87E+07	1.29E+07	9.7E+06	1.47E+07	1.68E+07	1.59E+07	1.59E+07	1.58E+07	4.92E+07	1.49E+07	1.98E+07	1.92E+07	1.74E+07	1.87E+07	1.18E+07	3.12E+07	2.91E+07	2.82E+07	1.8E+07	1.61E+07	1.24E+07
MALONATE	2.34E+06	1.25E+06	2.05E+06	4.04E+06	1.21E+06	3.29E+06	3.98E+06	5.66E+06	5.13E+06	9.04E+05	9.06E+06	1.8E+06	1.23E+06	3.45E+06	5.16E+06	3.32E+06	3.08E+06	1.13E+06	4.97E+06	4.71E+06	2.8E+06	3.19E+06	1.92E+06	2.45E+06	2.88E+06	5.41E+06	2.07E+06	4.29E+06	2.57E+06	4.99E+06	3.79E+06	1.85E+06	2.15E+06	4.44E+06	2.54E+06	2.82E+06	4.16E+06	1.75E+06	1.32E+06	2.89E+06	4.06E+06	2.23E+06	5.77E+06	2.96E+06	1.69E+06	2.54E+06	2.22E+06	2.19E+06	1.77E+06	2.73E+05	4.13E+06
METHYLMALONATE	9.06E+05	7.5E+05	1.02E+05	1.64E+05	1.55E+06	3.99E+05	4.25E+06	2.79E+05	6.51E+06	2.8E+05	1.19E+06	5.65E+06	1.92E+06	4.7E+05	7.71E+05	3.52E+05	2E+05	6.59E+06	1.9E+06	4.77E+05	3.22E+06	6.79E+06	4.87E+06	9.49E+05	8.36E+05	2.63E+06	8.19E+05	1.28E+06	2.63E+05	3.6E+05	7.33E+05	4.49E+06	2.99E+05	1.01E+05	8.09E+05	5.6E+06	4.41E+05	1.24E+06	9.23E+06	1.55E+06	2.37E+06	5.86E+05	1.56E+06	1.65E+06	8.07E+04	6.73E+06	4.24E+06	4.09E+06	1.04E+06	2.51E+05	1.48E+06
MEVALOLACTONE	1.58E+05	1.15E+05	2.02E+05	1.23E+05	2.43E+05	1.18E+05	2.96E+06	5.78E+04	1.94E+05	1.17E+05	2.14E+05	8.63E+04	1.4E+05	1.59E+05	1.87E+05	1.57E+05	1.16E+05	1.76E+06	1.56E+05	2.85E+05	1.88E+05	4.23E+05	1.18E+06	2.3E+05	1.57E+05	1.07E+06	1.06E+05	1.34E+05	8.63E+04	1.54E+05	1.33E+05	6.37E+04	6.21E+04	1.09E+05	2.54E+05	1.22E+05	2.61E+05	3.98E+05	3.31E+06	1.39E+05	2.18E+06	2.47E+05	7.33E+05	1.79E+05	1.42E+05	1.48E+06	2.84E+06	6.33E+05	2.17E+05	2.26E+05	1.87E+05
Mono-(2-Ethylhexyl) Phthalate	3.32E+06	3.56E+06	3.19E+06	3.81E+06	3.28E+06	3.78E+06	3.77E+06	3.24E+06	3.05E+06	3.04E+06	2.64E+06	2.81E+06	2.56E+06	2.69E+06	2.74E+06	2.89E+06	2.74E+06	2.65E+06	2.27E+06	2.52E+06	2.32E+06	2.43E+06	3.1E+06	3.08E+06	2.55E+06	2.28E+06	2.52E+06	2.46E+06	2.56E+06	2.54E+06	2.57E+06	2.82E+06	2.53E+06	2.54E+06	2.56E+06	2.25E+06	3.09E+06	2.72E+06	2.61E+06	1.86E+06	2.39E+06	2.68E+06	2.47E+06	2.47E+06	2.42E+06	2.43E+06	2.07E+06	2.48E+06	2.2E+06	2.34E+06	2.42E+06
Mono-(2-Ethylhexyl) Phthalate Dimer	2.86E+08	1.77E+08	5.05E+07	2.05E+08	2.3E+08	1.64E+08	2.68E+08	2.56E+08	2.1E+08	2.14E+08	3.22E+08	1.99E+08	2.24E+08	2.07E+08	1.58E+08	1.99E+08	8.8E+07	2.46E+08	2.51E+08	1.78E+08	3.15E+08	2.05E+08	1.85E+08	7.87E+07	2.25E+08	3.21E+08	2.3E+08	1.31E+08	1.26E+08	1.76E+08	1.88E+08	2.41E+08	2.02E+08	1.68E+08	1.52E+08	2.3E+08	1.36E+08	1.2E+08	1.6E+08	4.07E+08	1.85E+08	2.19E+08	2.3E+08	1.62E+08	2.62E+08	2.5E+08	3.67E+08	1.89E+08	3.93E+08	2.05E+08	1.93E+08
N-ACETYL-DL-SERINE	3.13E+06	4.04E+06	2.54E+06	2.4E+06	2.66E+06	3.99E+06	3.77E+06	2.8E+06	3.84E+06	2.7E+06	3.13E+06	3.35E+06	3.34E+06	2.53E+06	2.89E+06	2.98E+06	3.47E+06	3.49E+06	1.89E+06	3.34E+06	3.2E+06	2.74E+06	2.82E+06	2.93E+06	3.35E+06	2.97E+06	2.48E+06	2.94E+06	2.7E+06	2.85E+06	3.25E+06	3.19E+06	3.22E+06	3.22E+06	2.38E+06	2.6E+06	3.75E+06	2.99E+06	3.53E+06	2.26E+06	3.84E+06	3.02E+06	3E+06	3.19E+06	2.61E+06	2.76E+06	3.38E+06	3.19E+06	2.22E+06	2.34E+06	2.43E+06
N-ACETYL-D-MANNOSAMINE	1.85E+06	2.89E+06	6.32E+05	2.16E+06	2.35E+06	2.61E+06	2.98E+06	2.45E+06	2.54E+06	2.67E+06	1.1E+06	1.98E+06	3.04E+06	3.08E+06	1.89E+06	2.15E+06	2.99E+06	3.54E+06	1.09E+06	2.67E+06	2.22E+06	2.38E+06	2.57E+06	1.08E+06	2.76E+06	2.51E+06	2.22E+06	2.52E+06	2.59E+06	2.68E+06	2.34E+06	2.43E+06	2.28E+06	1.02E+06	3.62E+06	2.56E+06	2.83E+06	2.16E+06	4.03E+06	2.34E+06	2.34E+06	2.79E+06	2.4E+06	2.95E+06	9.7E+05	2.32E+06	2.83E+06	3.43E+06	2.72E+06	2.6E+06	2.37E+06
N-ACETYLGLYCINE	5.22E+06	6.98E+06	3.72E+06	9.01E+06	8.4E+06	1.39E+07	8.39E+06	5.38E+06	9.13E+06	5.51E+06	4.72E+06	7.25E+06	5.27E+06	6.14E+06	5.47E+06	4.7E+06	6.63E+06	4.99E+06	1.38E+07	1.5E+07	5.48E+06	6.04E+06	4.35E+06	1.16E+07	8.03E+06	8.77E+06	5.23E+06	3.88E+06	7.18E+06	3.89E+06	6.2E+06	3.62E+06	1.02E+07	3.57E+06	8.38E+06	5.84E+06	5.89E+06	3.3E+06	3.57E+06	7.67E+06	5.26E+06	4.81E+06	9.05E+06	7.45E+06	3.35E+06	4.02E+06	4.21E+06	3.65E+06	8.53E+06	5.11E+06	2.86E+06
N-ACETYL-L-ALANINE	9.25E+06	1E+07	5.46E+06	7.78E+06	7.77E+06	1.05E+07	1.17E+07	9.63E+06	1.03E+07	7.78E+06	9.09E+06	9.12E+06	7.9E+06	8.17E+06	9.68E+06	7.88E+06	9.83E+06	9.18E+06	7.8E+06	1.01E+07	1.06E+07	8.5E+06	7.23E+06	9.16E+06	9.83E+06	9.13E+06	8.28E+06	8.01E+06	8.74E+06	7.54E+06	9.96E+06	7.9E+06	8.31E+06	7.57E+06	8.45E+06	7.73E+06	1.08E+07	5.97E+06	8.56E+06	7.5E+06	1.12E+07	9E+06	8.16E+06	1.14E+07	6.98E+06	6.79E+06	9.34E+06	8.95E+06	6.65E+06	6.53E+06	6.49E+06
N-ACETYL-L-ASPARTIC ACID_1	1.2E+06	1.09E+06	2.21E+06	4.26E+05	1.06E+06	6.49E+05	7.63E+05	5.28E+05	7.35E+05	1.04E+06	5.74E+05	6.43E+05	9.58E+05	1.52E+06	9.13E+05	1.5E+06	5.47E+05	8.61E+05	1.35E+06	4.68E+05	2.2E+06	1.06E+06	8.55E+05	5E+05	3.95E+05	3.98E+05	6.97E+05	8.07E+05	9.56E+05	4.69E+05	6.49E+05	4.98E+05	3.29E+05	1.16E+06	1.44E+06	5.55E+05	3.53E+05	7.37E+05	1.94E+06	4.39E+05	5.62E+05	5.44E+05	4.2E+05	3.54E+05	6.84E+05	1.29E+06	9.77E+05	1.21E+06	5.25E+05	1.15E+06	2.14E+06
N-ACETYL-L-ASPARTIC ACID_2	1.2E+06	8.46E+05	1.28E+06	4.26E+05	7.8E+05	4.74E+05	7.63E+05	5.28E+05	6.63E+05	5.83E+05	5.74E+05	6.43E+05	9.58E+05	8.68E+05	9.13E+05	1.5E+06	5.47E+05	4.57E+05	1.35E+06	4.68E+05	8.18E+05	6.08E+05	3.27E+05	3.41E+05	3.95E+05	3.98E+05	6.97E+05	8.07E+05	7.57E+05	4.69E+05	6.74E+05	4.98E+05	3.29E+05	9.04E+05	7.12E+05	5.55E+05	3.53E+05	4.64E+05	7.28E+05	4.39E+05	5.62E+05	5.44E+05	4.22E+05	3.54E+05	5.53E+05	5.3E+05	7.52E+05	1.27E+06	5.28E+05	1.15E+06	7.8E+05
N-ACETYL-L-ASPARTIC ACID_3	8.08E+04	2.04E+05	3.74E+05	6.03E+04	3.23E+05	1.84E+05	9.19E+04	6.83E+04	6.11E+04	1.08E+05	3.84E+04	1.51E+05	2.85E+05	2.29E+05	7.8E+04	9.82E+04	1.61E+05	2.01E+05	3.49E+05	7.17E+04	1.7E+05	4.43E+05	3.61E+05	1.81E+05	6.3E+04	6.15E+04	8.47E+04	7.54E+04	3.22E+05	7.79E+04	1.36E+05	1.82E+05	4.09E+04	8.7E+04	5.72E+05	9.07E+04	1.56E+05	3.1E+05	2.6E+05	6.65E+04	7.94E+04	1.22E+05	7.52E+04	4.19E+04	8.14E+04	1.91E+05	1.59E+05	1.81E+05	1.65E+05	2.59E+05	1.94E+05
N-ACETYL-L-LEUCINE	4.23E+05	4.1E+05	3.81E+05	3.61E+05	4.6E+05	3.07E+05	1.38E+06	2.15E+05	2.85E+05	7.43E+05	1.55E+05	3.53E+05	3.66E+05	1.43E+05	4.1E+05	3.68E+05	4.11E+05	2.85E+06	3.01E+05	1.99E+05	4.39E+05	3.91E+05	2.98E+05	2.94E+05	2.23E+05	9.38E+05	5.41E+05	2.91E+05	2.42E+05	2.52E+05	4.92E+05	2.42E+05	4.13E+05	1.83E+05	2.65E+05	9.51E+05	2.35E+05	3.82E+05	3.29E+06	2.12E+05	1.52E+06	2.28E+05	1.56E+06	9.94E+05	3.75E+05	8.67E+05	1.28E+06	2.9E+05	3.62E+05	3.84E+05	2.2E+05
N-FORMYLGLYCINE	1.96E+07	2.33E+07	2.22E+07	8.58E+06	3.53E+07	2.27E+07	9.25E+06	1.19E+07	1.35E+07	1.06E+07	8.03E+06	2.14E+07	2.85E+07	2.85E+07	7.2E+06	1.43E+07	1.48E+07	2.01E+07	4.72E+07	1.94E+07	2.52E+07	2.77E+07	2.06E+07	2.08E+07	1.38E+07	1.18E+07	8.01E+06	6.19E+06	3.33E+07	1.11E+07	1.77E+07	1.89E+07	1.59E+07	1.65E+07	3.16E+07	1.04E+07	1.23E+07	2.17E+07	2.33E+07	6.72E+06	8.02E+06	1.24E+07	1.15E+07	5.98E+06	1.39E+07	2.11E+07	1.74E+07	1.51E+07	1.79E+07	1.96E+07	2.19E+07
N-METHYL-L-GLUTAMATE_1	1.68E+05	2.23E+05	9.72E+04	2.21E+05	1.08E+05	1.89E+05	1.15E+05	2.22E+05	2.37E+05	2.4E+05	2.38E+05	1.85E+05	2.33E+05	2.34E+05	1.65E+05	2.71E+05	1.47E+05	1.14E+05	1.17E+05	2.24E+05	1.66E+05	2.78E+05	7.92E+06	2.71E+05	1.57E+05	5.32E+04	2.09E+05	1.58E+05	1.99E+05	1.7E+05	1.55E+05	1.47E+05	1.44E+05	2.07E+05	1.15E+05	1.68E+05	2.71E+05	1.63E+05	8E+04	1.39E+05	1.96E+05	2.28E+05	8.28E+04	8.3E+04	1.23E+05	1.8E+05	1.06E+05	5.43E+05	1.79E+05	1.28E+05	1.25E+05
N-METHYL-L-GLUTAMATE_2	8.18E+04	4.68E+05	2.43E+04	2.27E+05	1.02E+05	3.64E+05	1.06E+05	3.68E+05	3.81E+05	2.52E+05	3.68E+05	3.26E+05	2.38E+05	2.46E+05	2.2E+04	2.84E+05	7.3E+04	2.96E+04	9.83E+04	3.89E+05	1.68E+05	2.96E+05	9.03E+04	6.39E+05	1.53E+05	2.78E+04	2.09E+05	6.3E+04	2.13E+05	1.77E+05	8.73E+04	3.29E+04	1.57E+05	2.12E+05	3.88E+04	2.78E+04	3.44E+05	1.24E+05	1.74E+04	1.39E+05	6.01E+04	5.29E+05	1.11E+05	3.25E+05	1.33E+05	1.93E+05	4.9E+04	1.83E+05	3.22E+04	5.71E+04	1.25E+05
P-Cresol Sulfate	9.33E+07	4.79E+08	1.23E+07	7.57E+07	9.77E+06	9.29E+07	7.91E+08	7.76E+08	1.99E+08	3.05E+07	6.95E+08	1.57E+08	4.89E+07	6.14E+08	4.27E+08	1.65E+07	1.89E+08	8.86E+07	2.4E+08	1.33E+08	7.22E+07	2.19E+08	5.9E+06	1.15E+08	1.06E+09	8.42E+08	7.2E+07	2.48E+08	3.08E+08	5.06E+07	1.04E+09	4.19E+08	1.71E+08	1.68E+08	4.51E+08	3.87E+07	1.04E+09	3.97E+08	7.79E+07	7.15E+07	7.21E+08	4.07E+07	9.07E+08	5.18E+08	2.3E+08	6.38E+08	2.4E+07	8.18E+07	2.65E+07	2.54E+08	4.12E+08
Phenylalanine	1.03E+07	1.75E+07	6.71E+06	1.01E+07	8.97E+06	1.05E+07	9.26E+06	1.1E+07	8.8E+06	1.1E+07	1.32E+07	9.74E+06	9.55E+06	2E+07	1.03E+07	1.17E+07	1.04E+07	1.16E+07	8.37E+06	9.01E+06	1.12E+07	1.39E+07	1.09E+07	7.42E+06	1.02E+07	9.82E+06	1.14E+07	8.71E+06	1.59E+07	9.87E+06	1.09E+07	9.7E+06	9.09E+06	9.33E+06	1.06E+07	1.1E+07	1.32E+07	1.23E+07	8.99E+06	7.57E+06	1.23E+07	1.28E+07	8.73E+06	1.39E+07	9.25E+06	1.11E+07	9.78E+06	8.52E+06	8.75E+06	8.44E+06	1.04E+07
Pimelic Acid	2.69E+04	1.37E+04	4.55E+04	3.74E+04	1.69E+05	4.73E+04	2.07E+04	2.34E+04	1.59E+04	8.51E+05	2.56E+04	3.2E+04	8.49E+05	9.92E+03	1.71E+05	1.32E+05	1.52E+06	1.03E+04	5.1E+04	1.48E+04	2.61E+04	3.46E+05	1.3E+05	5.45E+04	1.61E+04	3.27E+04	7.74E+04	3.95E+05	1.22E+04	9.47E+04	2.61E+04	1.92E+04	2.1E+04	1.34E+06	1.37E+04	3.79E+04	1.4E+04	1.71E+05	2.02E+05	1.39E+04	1.59E+05	5.43E+03	5.7E+03	1.39E+06	3.76E+05	2.81E+04	1.24E+06	8.5E+04	1.61E+04	1.65E+04	2.79E+05
Salicylic Acid-D4	2.12E+07	2.32E+07	2.18E+07	2.17E+07	2.09E+07	2.3E+07	2.19E+07	2.36E+07	2.17E+07	2.1E+07	2.09E+07	1.98E+07	2.04E+07	2.05E+07	1.93E+07	2.03E+07	2E+07	2.29E+07	1.7E+07	2.01E+07	2.13E+07	1.95E+07	2.15E+07	2.18E+07	2.18E+07	2.11E+07	1.94E+07	1.67E+07	1.94E+07	2.04E+07	1.96E+07	2E+07	1.96E+07	1.83E+07	1.82E+07	1.92E+07	1.83E+07	1.84E+07	1.97E+07	2.11E+07	1.82E+07	1.96E+07	1.99E+07	1.95E+07	1.96E+07	2.03E+07	2.16E+07	1.94E+07	1.68E+07	1.82E+07	1.82E+07
S-CARBOXYMETHYL-L-CYSTEINE	1.61E+06	3.84E+06	2.27E+06	2.95E+06	2.46E+06	5.16E+06	2.03E+06	2.5E+06	2.26E+06	2.35E+06	3.38E+06	2.72E+06	2.39E+06	1.42E+06	3.95E+06	2.08E+06	5.23E+06	2.36E+05	1.29E+06	1.85E+06	2.05E+06	1.38E+06	4.91E+05	1.43E+06	7.87E+06	2.53E+06	4.84E+06	3.53E+06	1.25E+06	3.2E+06	2.2E+06	2.39E+06	6.08E+06	2.44E+06	8.36E+05	2.58E+06	1.98E+06	7.89E+05	4.78E+04	3.27E+06	1.43E+06	1.51E+06	2.01E+06	5.25E+06	3.33E+06	5.5E+05	3.07E+05	1.17E+06	2.05E+06	1.53E+06	9.54E+05
Sulfoacetaldehyde	1.79E+06	1.83E+06	2.16E+06	3.19E+06	6.04E+05	2.71E+06	3.28E+06	2.98E+06	2.59E+06	7.06E+05	3.15E+06	2.22E+06	1.67E+06	6.85E+05	4.81E+06	2.4E+06	3.9E+06	2.74E+05	2.32E+05	1.92E+06	2.99E+06	2.46E+05	6.14E+05	1.12E+06	3.81E+06	4.26E+06	3.55E+06	4.9E+06	2.66E+05	4.92E+06	1.78E+06	2.2E+06	4.13E+06	3.74E+06	2.37E+05	2.52E+06	1.45E+06	6.54E+05	1.3E+06	4.1E+06	2.98E+06	1.7E+06	4.69E+06	3.83E+06	2.76E+06	7.33E+05	2.18E+06	2.4E+06	1.16E+06	7E+05	5.28E+05
TAURINE	6.38E+06	9.22E+06	5.18E+06	4.96E+06	4.54E+06	7.38E+06	6.95E+06	6.14E+06	7.83E+06	7.1E+06	8.98E+06	6.79E+06	8.19E+06	7.97E+06	6.08E+06	7.41E+06	4.93E+06	7.07E+06	4.8E+06	8.85E+06	1.04E+07	7.95E+06	6.08E+06	5.37E+06	6.56E+06	5.84E+06	7.33E+06	5.92E+06	8.24E+06	6.82E+06	8.7E+06	7.05E+06	7.8E+06	7.44E+06	6.14E+06	7.24E+06	7.86E+06	6.4E+06	6.33E+06	5.52E+06	5.2E+06	8.21E+06	4.71E+06	5.83E+06	7.93E+06	7.87E+06	6.46E+06	7.05E+06	4.63E+06	5.93E+06	8.61E+06
THREONINE/HOMOSERINE	7.23E+06	1.02E+07	6.6E+06	6.17E+06	1.14E+07	1.16E+07	1.43E+07	8.99E+06	9.81E+06	8.97E+06	9.26E+06	1.29E+07	1.23E+07	8.56E+06	9.86E+06	8.42E+06	1.3E+07	9.46E+06	1.56E+07	1.02E+07	1.04E+07	1.53E+07	1E+07	6.05E+06	1.77E+07	9.84E+06	9.62E+06	1.2E+07	8.7E+06	6.97E+06	1.52E+07	1.09E+07	9.52E+06	6.36E+06	1.8E+07	1.23E+07	1.81E+07	1.24E+07	6.31E+06	7.53E+06	1.96E+07	1.11E+07	1.01E+07	8.01E+06	6.89E+06	6.85E+06	6.54E+06	9.5E+06	8.62E+06	9.32E+06	6.42E+06
Tryptophan	1.97E+07	3.3E+07	1.59E+07	2.76E+07	2.22E+07	3.02E+07	2.52E+07	3.26E+07	2.41E+07	2.77E+07	4.91E+07	2.54E+07	2.3E+07	3.25E+07	3.11E+07	3.53E+07	2.65E+07	2.72E+07	2.05E+07	3.3E+07	2.58E+07	4.1E+07	2.7E+07	1.65E+07	2.64E+07	2.52E+07	3.18E+07	2.44E+07	2.76E+07	2.64E+07	2.96E+07	2.13E+07	3.22E+07	2.46E+07	2.3E+07	2.82E+07	3.62E+07	2.47E+07	1.77E+07	1.85E+07	2.71E+07	2.46E+07	2.25E+07	2.57E+07	2.81E+07	2.91E+07	2.41E+07	2.45E+07	2.44E+07	2.39E+07	2.2E+07
Tryptophan-2,3,3-D3	1.17E+07	1.33E+07	1.17E+07	1.34E+07	1.16E+07	1.4E+07	1.38E+07	1.63E+07	1.47E+07	1.42E+07	1.94E+07	1.42E+07	1.45E+07	1.43E+07	1.56E+07	1.77E+07	1.54E+07	1.38E+07	1.19E+07	1.71E+07	1.65E+07	1.46E+07	1.29E+07	1.34E+07	1.54E+07	1.45E+07	1.45E+07	1.17E+07	1.12E+07	1.43E+07	1.5E+07	1.33E+07	1.39E+07	1.31E+07	1.22E+07	1.49E+07	1.45E+07	1.23E+07	1.03E+07	1.13E+07	1.39E+07	1.49E+07	1.3E+07	1.29E+07	1.37E+07	1.26E+07	1.38E+07	1.35E+07	1.33E+07	1.3E+07	1.1E+07
URATE	3.88E+08	2.69E+08	2.22E+08	3.5E+08	2.8E+08	3.19E+08	3.36E+08	3.02E+08	4.52E+08	3.57E+08	3.73E+08	3.58E+08	3.05E+08	2.81E+08	2.39E+08	4E+08	3.57E+08	3.48E+08	2.74E+08	4.18E+08	3.81E+08	4.13E+08	3.74E+08	3.99E+08	3.06E+08	2.31E+08	3.6E+08	2.57E+08	2.68E+08	3.47E+08	2.89E+08	3.48E+08	2.47E+08	3.36E+08	4.11E+08	3.45E+08	3.52E+08	3.67E+08	3.33E+08	2.77E+08	3.18E+08	4.25E+08	2.05E+08	4.01E+08	2.68E+08	3.38E+08	4.33E+08	4.61E+08	2.79E+08	2.67E+08	3.66E+08
URIDINE	1.41E+07	1.64E+07	1.19E+07	5.77E+06	1.4E+07	1.2E+07	2.01E+07	1.8E+07	1.83E+07	1.09E+07	1.72E+07	1.63E+07	2.23E+07	1.64E+07	1.72E+07	2.36E+07	1.45E+07	3.58E+07	1.19E+07	2E+07	2.46E+07	1.79E+07	2.35E+07	1.27E+07	1.14E+07	2.01E+07	1.85E+07	1.29E+07	1.5E+07	1.5E+07	1.75E+07	1.54E+07	1.57E+07	1.78E+07	1.29E+07	2.39E+07	1.91E+07	2.51E+07	3.44E+07	1.38E+07	2.24E+07	1.79E+07	1.97E+07	2.49E+07	1.85E+07	2.78E+07	2.98E+07	2.87E+07	1.02E+07	1.46E+07	1.77E+07
UROCANATE	1.09E+06	3.02E+05	3.48E+05	1.97E+05	5.91E+05	1.63E+05	1.24E+06	2.27E+05	2.46E+05	3.21E+05	2.01E+05	1.67E+05	4.18E+05	3.71E+05	3.36E+05	2.85E+05	3.04E+05	8.65E+05	7.19E+05	4.04E+05	7.83E+05	3.99E+05	6.97E+05	2.14E+05	6.61E+05	7.12E+05	1.12E+06	4.07E+05	9.16E+05	2.03E+05	7.99E+05	7.22E+05	7.41E+05	1.57E+05	1.39E+05	2.33E+05	2.42E+05	4.92E+05	1.04E+06	6.46E+05	5.86E+05	1.48E+06	6.39E+05	8.58E+05	4.29E+05	1.13E+06	5.59E+05	1.58E+06	1.5E+06	2.2E+05	4.26E+05
Vanilloloside	6.64E+03	8.43E+04	1.95E+03	5.75E+03	2.5E+05	2.22E+05	8.43E+03	1.44E+04	8.21E+03	3.9E+05	9.04E+03	1.02E+04	2.55E+05	8.62E+03	5.07E+03	4.71E+03	7.36E+05	6.01E+03	2.55E+04	3.39E+03	1.21E+04	3.29E+05	6.35E+05	2.63E+03	4.49E+03	4.58E+05	6.66E+03	3.71E+05	3.16E+03	5.99E+03	1.35E+04	5.72E+03	5.84E+03	5.53E+05	1.37E+04	2.23E+04	6.44E+04	3.92E+03	8.04E+05	1.03E+03	1.88E+06	4.15E+03	5.58E+03	2.16E+05	4.32E+05	1.05E+04	2.24E+05	2.63E+03	2.21E+03	1.7E+03	3.62E+05
Vanilloylglycine	1.28E+05	3.19E+05	1.76E+05	7.5E+04	1.43E+06	1.18E+06	1.75E+05	2.14E+05	8.31E+04	1.7E+06	1.89E+05	1.24E+05	1.47E+06	4.76E+04	1.52E+05	1.63E+05	3.5E+06	8.57E+04	2.72E+05	1.32E+05	9.86E+04	1.41E+06	1.18E+06	6.35E+04	1.23E+05	2.15E+06	3.62E+05	1.03E+06	1.96E+05	1.32E+05	1.13E+05	1.39E+05	1.17E+05	8.72E+05	3.91E+05	1.64E+05	5.7E+05	1.18E+05	1.24E+06	6.14E+04	2.07E+06	1.83E+05	7.35E+04	8.24E+05	1.33E+06	1.26E+05	7.77E+05	8.94E+04	1.47E+05	1.03E+05	1.21E+06
XANTHINE	1.03E+07	1.28E+07	5.81E+06	6.15E+06	1.39E+07	6.63E+06	1.28E+07	7.78E+06	6.28E+06	8.73E+06	1.17E+07	6.22E+06	1.16E+07	1.02E+07	6.76E+06	1.68E+07	8.78E+06	1.01E+07	1.05E+07	9.44E+06	1.15E+07	9.33E+06	8.75E+06	7.37E+06	7.83E+06	9.28E+06	1.74E+07	9.03E+06	1.78E+07	7.86E+06	1.35E+07	6.69E+06	1.41E+07	8.64E+06	1.13E+07	8.23E+06	8.89E+06	9.16E+06	1.05E+07	8.64E+06	7.75E+06	1.92E+07	8.45E+06	1.59E+07	1.06E+07	1.45E+07	8.36E+06	1.14E+07	1.21E+07	6.88E+06	1.23E+07
Xylenesulfonate	3.23E+05	3.93E+05	5.95E+05	3.33E+05	3.52E+05	2.38E+05	9.46E+05	2.85E+05	1.84E+05	4.1E+05	5.49E+05	2.26E+05	1.36E+06	8.05E+05	3.72E+05	1.62E+06	1.01E+06	1.38E+06	1.62E+05	3.3E+05	3.96E+05	2.75E+05	7.98E+05	6.07E+05	2.43E+05	5.96E+05	2.88E+05	3.87E+05	5.15E+05	1.04E+05	2.6E+05	3.11E+05	2.55E+05	2.98E+05	2E+05	3.69E+05	3.66E+05	3.81E+05	1.41E+06	2.24E+05	5.47E+05	5.06E+05	5.7E+05	1.88E+05	2.24E+05	1.08E+06	7.47E+05	3.88E+05	3.42E+05	3.97E+05	2.1E+05
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Retention Index	PubChem CID	KEGG ID	mass spectrum
2-Hydroxyhippuric acid	7.40	10253		194.0451
2-HYDROXYPHENYLACETIC ACID	7.60	11914		151.0390
3-(2-HYDROXYPHENYL)PROPANOATE	8.89	873		165.0548
3,4-DIHYDROXYPHENYLACETATE	6.99	547		167.0339
3-SULFINO-L-ALANINE	0.88	1549098		152.0011
3-UREIDOPROPIONATE	1.55	111		131.0450
4-HYDROXYBENZALDEHYDE_1	8.06	126		121.0282
4-HYDROXYBENZALDEHYDE_2	7.89	126		121.0282
4-METHYL-2-OXO-PENTANOIC ACID	7.12	70		129.0545
4-PYRIDOXATE	6.02	6723		182.0450
5-OXO-L-PROLINE_1	1.95	7405		128.0341
5-OXO-L-PROLINE_2	1.99	7405		130.0497
ALDOPENTOSE	0.85	NOT Found in Database		149.0445
ALLANTOIN	0.87	204		157.0357
Arachidonic Acid (20:4)	16.12	444899		303.2333
ASPARAGINE	0.77	6267		131.0449
ASPARTATE	1.01	83887		132.0291
BENZOATE	8.71	243		121.0282
C6H12O6-HEXOSE/KETOSE/INOSITOL	0.82	NOT Found in Database		179.0552
CAFFEATE	7.59	1549111		181.0497
Catechol Sulfate	7.20	NOT Found in Database		188.9854
CITRAMALATE_1	2.44	1081		171.0264
CITRAMALATE_2	2.36	1081		147.0287
CITRULLINE	0.84	9750		174.0875
CREATINE	0.98	586		130.0609
Docosahexaenoic Acid (22:6)	15.87	445580		327.2328
ETHYLMALONIC ACID	6.29	11756		131.0337
Ferulic acid sulfate	8.31	6305574		273.0076
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE	0.82	NOT Found in Database		195.0502
GLUCOSE/FRUCTOSE [M+Cl]-	0.79	NOT Found in Database	C00293/C01496	215.0321
GLUTARATE	5.00	743		131.0337
GLYCERIC ACID	0.90	439194		105.0179
GLYCOCHOLATE	10.01	10140		464.3022
GUANINE	1.63	764		150.0410
HEXOSE ALCOHOL	0.83	NOT Found in Database		181.0709
HYPOXANTHINE	2.15	790		135.0298
INDOLE-3-ACETATE	9.28	802		174.0551
ISOCITRIC ACID	1.25	1198		215.0144
L-CARNITINE	1.02	10917		196.0738
L-Cysteine-S-Sulfate	0.83	115015		199.9685
LEUCINE	2.72	857		130.0861
L-GLUTAMIC ACID	0.82	33032		146.0447
L-GLUTAMINE	0.78	5961		145.0607
L-HISTIDINE	0.75	6274		154.0610
Linoleic Acid (18:2)	16.38	5280450		279.2327
L-ISOLEUCINE	2.51	6306		130.0861
L-SERINE	0.76	5951		104.0339
L-TYROSINE	3.62	6057		180.0657
L-VALINE	1.22	6287		116.0703
LysoPE (18:1)	13.63	9547071		480.3099
MALATE_1	1.30	92824		133.0130
MALATE_2	1.15	92824		133.0130
MALEIC ACID	2.46	444266		117.0180
MALONATE	1.02	867		103.0023
METHYLMALONATE	2.65	487		117.0180
MEVALOLACTONE	2.35	10428		147.0651
Mono-(2-Ethylhexyl) Phthalate	13.67	20393		277.1444
Mono-(2-Ethylhexyl) Phthalate Dimer	13.63	20393		540.3302
N-ACETYL-DL-SERINE	1.17	352294		146.0447
N-ACETYL-D-MANNOSAMINE	0.83	439281		256.0594
N-ACETYLGLYCINE	1.30	10972		116.0340
N-ACETYL-L-ALANINE	2.37	88064		130.0497
N-ACETYL-L-ASPARTIC ACID_1	1.86	65065		174.0398
N-ACETYL-L-ASPARTIC ACID_2	1.71	65065		174.0398
N-ACETYL-L-ASPARTIC ACID_3	1.53	65065		176.0554
N-ACETYL-L-LEUCINE	7.81	70912		172.0970
N-FORMYLGLYCINE	1.14	75606		102.0183
N-METHYL-L-GLUTAMATE_1	1.01	439377		160.0605
N-METHYL-L-GLUTAMATE_2	0.90	439377		160.0604
P-Cresol Sulfate	8.74	4615423		187.0062
Phenylalanine	6.42	6140		164.0707
Pimelic Acid	2.19	385		159.0652
Salicylic Acid-D4	10.14	46782907		141.0484
S-CARBOXYMETHYL-L-CYSTEINE	0.91	193653		180.0327
Sulfoacetaldehyde	0.78	160226		122.9744
TAURINE	0.78	1123		124.0061
THREONINE/HOMOSERINE	0.80	NOT Found in Database		118.0496
Tryptophan	7.75	6305		203.0820
Tryptophan-2,3,3-D3	7.75	NOT Found in Database		206.1007
URATE	1.96	1175		167.0201
URIDINE	3.02	6029		243.0620
UROCANATE	2.13	736715		137.0344
Vanilloloside	7.87	44577222		315.1090
Vanilloylglycine	7.74	3083688		224.0561
XANTHINE	2.66	1188		151.0250
Xylenesulfonate	8.29	22218081		185.0270
METABOLITES_END
#END