#METABOLOMICS WORKBENCH amitch_20180413_094052 DATATRACK_ID:1366 STUDY_ID:ST000954 ANALYSIS_ID:AN001565 PROJECT_ID:PR000655
VERSION             	1
CREATED_ON             	April 18, 2018, 4:44 pm
#PROJECT
PR:PROJECT_TITLE                 	Using Metabolomics and Lipidomics Analysis to Explore Metabolites and Pathways
PR:PROJECT_TITLE                 	Associated Increased Airway Hyperresponsiveness in Patients with Asthma who are
PR:PROJECT_TITLE                 	Identified by Race (African American) and Genotype (ADRB2 Arg16/Arg)
PR:PROJECT_TYPE                  	Open-label, prospective corhort study
PR:PROJECT_SUMMARY               	Asthma is a heterogeneous disease largely defined by chronic airway inflammation
PR:PROJECT_SUMMARY               	with similar symptomatology in patients that includes wheezing, shortness of
PR:PROJECT_SUMMARY               	breath, chest tightness and cough. However, underlying these common symptoms are
PR:PROJECT_SUMMARY               	varying endotypes with distinct pathophysiological processes. Metabolomic
PR:PROJECT_SUMMARY               	studies in patients with asthma are emerging and suggest that metabolomics can
PR:PROJECT_SUMMARY               	characterize distinct asthma phenotypes. In a completed study, we identified a
PR:PROJECT_SUMMARY               	population of patients with asthma who have increased airway hyperresponsiveness
PR:PROJECT_SUMMARY               	(airway hyperresponsiveness is a marker for asthma disease severity) who are
PR:PROJECT_SUMMARY               	characterized by race (African American) and genotype (ADRB2 Arg16/Arg) compared
PR:PROJECT_SUMMARY               	with patients who have less airway hyperresponsiveness (African Americans and
PR:PROJECT_SUMMARY               	whites with differing ADRB2 genotypes). This group may represent a distinct
PR:PROJECT_SUMMARY               	endotype of asthma with unique metabolomic and lipidomic characteristics. The
PR:PROJECT_SUMMARY               	aims of this project are to (1) use metabolomic and lipidomic analysis to
PR:PROJECT_SUMMARY               	identify metabolites present in plasma in this population of patients with
PR:PROJECT_SUMMARY               	asthma who have increased airway hyperresponsiveness (African Americans who
PR:PROJECT_SUMMARY               	carry the ADRB2 Arg16/Arg genotype) and patients with asthma who have less
PR:PROJECT_SUMMARY               	airway hyperresponsiveness (African Americans and whites with differing ADRB2
PR:PROJECT_SUMMARY               	genotypes); and (2) identify pathways that will improve the understanding of
PR:PROJECT_SUMMARY               	increased airway hyperresponsiveness in this population. We hypothesize that
PR:PROJECT_SUMMARY               	there will be unique metabolic pathways in the population with increased airway
PR:PROJECT_SUMMARY               	hyperresponsiveness that will be distinct from pathways in patients with lower
PR:PROJECT_SUMMARY               	airway hyperresponsiveness. In this project will use data and samples that were
PR:PROJECT_SUMMARY               	previously collected as part of the NIH funded project “Pharmacogenetics of
PR:PROJECT_SUMMARY               	β2-Agonists in Asthma” (Blake, PI K23 HL081245). Blood was collected in 55
PR:PROJECT_SUMMARY               	African Americans and whites after receiving 2-weeks treatment with inhaled
PR:PROJECT_SUMMARY               	fluticasone. Samples were stored on ice until processed and plasma frozen at
PR:PROJECT_SUMMARY               	-80°C. If our findings indicate distinct metabolic pathways are present using
PR:PROJECT_SUMMARY               	global metabolomic and lipodomic analysis, we will seek to replicate our
PR:PROJECT_SUMMARY               	findings using samples and data from phenotypically well characterized
PR:PROJECT_SUMMARY               	participants who participated in trials conducted through the American Lung
PR:PROJECT_SUMMARY               	Association Airways Clinical Research Centers network, of which Nemours has been
PR:PROJECT_SUMMARY               	a highly productive site since 1999. Future controlled trials would be conducted
PR:PROJECT_SUMMARY               	to evaluate treatments based upon molecular pathways identified through
PR:PROJECT_SUMMARY               	metabolomic and lipidomic analysis.
PR:INSTITUTE                     	Nemours Children's Specialty Care
PR:DEPARTMENT                    	Center for Pharmacogenomics and Translational Research
PR:LABORATORY                    	Pulmonology laboratory
PR:LAST_NAME                     	Blake
PR:FIRST_NAME                    	Kathryn
PR:ADDRESS                       	807 Childrens's Way Jacksonville, Florida 32207
PR:EMAIL                         	Kathryn.Blake@nemours.org
PR:PHONE                         	(904) 697-3806
PR:FUNDING_SOURCE                	SECIM pilot and feasibility, NIH U24 DK097209
#STUDY
ST:STUDY_TITLE                   	Using Metabolomics and Lipidomics Analysis to Explore Metabolites and Pathways
ST:STUDY_TITLE                   	Associated Increased Airway Hyperresponsiveness in Patients with Asthma who are
ST:STUDY_TITLE                   	Identified by Race (African American) and Genotype (ADRB2 Arg16/Arg)
ST:STUDY_TYPE                    	Open-label, prospective cohort study
ST:STUDY_SUMMARY                 	Asthma is a heterogeneous disease largely defined by chronic airway inflammation
ST:STUDY_SUMMARY                 	with similar symptomatology in patients that includes wheezing, shortness of
ST:STUDY_SUMMARY                 	breath, chest tightness and cough. However, underlying these common symptoms are
ST:STUDY_SUMMARY                 	varying endotypes with distinct pathophysiological processes. Metabolomic
ST:STUDY_SUMMARY                 	studies in patients with asthma are emerging and suggest that metabolomics can
ST:STUDY_SUMMARY                 	characterize distinct asthma phenotypes. In a completed study, we identified a
ST:STUDY_SUMMARY                 	population of patients with asthma who have increased airway hyperresponsiveness
ST:STUDY_SUMMARY                 	(airway hyperresponsiveness is a marker for asthma disease severity) who are
ST:STUDY_SUMMARY                 	characterized by race (African American) and genotype (ADRB2 Arg16/Arg) compared
ST:STUDY_SUMMARY                 	with patients who have less airway hyperresponsiveness (African Americans and
ST:STUDY_SUMMARY                 	whites with differing ADRB2 genotypes). This group may represent a distinct
ST:STUDY_SUMMARY                 	endotype of asthma with unique metabolomic and lipidomic characteristics. The
ST:STUDY_SUMMARY                 	aims of this project are to (1) use metabolomic and lipidomic analysis to
ST:STUDY_SUMMARY                 	identify metabolites present in plasma in this population of patients with
ST:STUDY_SUMMARY                 	asthma who have increased airway hyperresponsiveness (African Americans who
ST:STUDY_SUMMARY                 	carry the ADRB2 Arg16/Arg genotype) and patients with asthma who have less
ST:STUDY_SUMMARY                 	airway hyperresponsiveness (African Americans and whites with differing ADRB2
ST:STUDY_SUMMARY                 	genotypes); and (2) identify pathways that will improve the understanding of
ST:STUDY_SUMMARY                 	increased airway hyperresponsiveness in this population. We hypothesize that
ST:STUDY_SUMMARY                 	there will be unique metabolic pathways in the population with increased airway
ST:STUDY_SUMMARY                 	hyperresponsiveness that will be distinct from pathways in patients with lower
ST:STUDY_SUMMARY                 	airway hyperresponsiveness. In this project will use data and samples that were
ST:STUDY_SUMMARY                 	previously collected as part of the NIH funded project “Pharmacogenetics of
ST:STUDY_SUMMARY                 	β2-Agonists in Asthma” (Blake, PI K23 HL081245). Blood was collected in 55
ST:STUDY_SUMMARY                 	African Americans and whites after receiving 2-weeks treatment with inhaled
ST:STUDY_SUMMARY                 	fluticasone. Samples were stored on ice until processed and plasma frozen at
ST:STUDY_SUMMARY                 	-80°C. If our findings indicate distinct metabolic pathways are present using
ST:STUDY_SUMMARY                 	global metabolomic and lipodomic analysis, we will seek to replicate our
ST:STUDY_SUMMARY                 	findings using samples and data from phenotypically well characterized
ST:STUDY_SUMMARY                 	participants who participated in trials conducted through the American Lung
ST:STUDY_SUMMARY                 	Association Airways Clinical Research Centers network, of which Nemours has been
ST:STUDY_SUMMARY                 	a highly productive site since 1999. Future controlled trials would be conducted
ST:STUDY_SUMMARY                 	to evaluate treatments based upon molecular pathways identified through
ST:STUDY_SUMMARY                 	metabolomic and lipidomic analysis.
ST:INSTITUTE                     	University of Florida
ST:DEPARTMENT                    	SECIM
ST:LAST_NAME                     	Beecher
ST:FIRST_NAME                    	Chris
ST:ADDRESS                       	PO Box 100219 Gainesville FL 32610-0219 , Southeast Center for Integrated
ST:ADDRESS                       	Metabolomics
ST:EMAIL                         	chris@iroatech.com
ST:PHONE                         	(352) 294-4385
ST:NUM_GROUPS                    	4
ST:TOTAL_SUBJECTS                	55
ST:STUDY_COMMENTS                	Nubmer of groups : 4 (race x diplotype); SECIM pilot and feasibility, NIH U24
ST:STUDY_COMMENTS                	DK097209
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:AGE_OR_AGE_RANGE              	11-67 yo
SU:WEIGHT_OR_WEIGHT_RANGE        	32-194 kg
SU:HEIGHT_OR_HEIGHT_RANGE        	141-388 cm
SU:GENDER                        	Male and female
SU:HUMAN_RACE                    	47% white, 53% african american
SU:HUMAN_ETHNICITY               	95% not Hispanic
SU:HUMAN_TRIAL_TYPE              	Open-label, prospective cohort study
SU:HUMAN_LIFESTYLE_FACTORS       	NA
SU:HUMAN_MEDICATIONS             	fluticasone (was not the intervention in this project, all participants received
SU:HUMAN_MEDICATIONS             	this drug for 2 weeks prior to sample collection)
SU:HUMAN_PRESCRIPTION_OTC        	prescription
SU:HUMAN_SMOKING_STATUS          	9% current, 20% former
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	068-K23NIH-120	13779184	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:3	age=61.4; fev1_pct=52; pc20=2.3784
SUBJECT_SAMPLE_FACTORS           	126-K23NIH-121	13779193	race:1 | diplotype:1 | ethnicity:1 | ever_smoked:1 | daily_dose:2	age=40.2; fev1_pct=75; pc20=0.8942
SUBJECT_SAMPLE_FACTORS           	331-K23NIH-122	13779201	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:4	age=64.9; fev1_pct=85; pc20=5.0397
SUBJECT_SAMPLE_FACTORS           	128-K23NIH-123	13779209	race:1 | diplotype:1 | ethnicity:2 | ever_smoked:1 | daily_dose:2	age=56.4; fev1_pct=88; pc20=32
SUBJECT_SAMPLE_FACTORS           	115-K23NIH-124	13779234	race:1 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=63; fev1_pct=83; pc20=5.1974
SUBJECT_SAMPLE_FACTORS           	157-K23NIH-128	13779260	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=15.9; fev1_pct=95; pc20=6.8302
SUBJECT_SAMPLE_FACTORS           	159-K23NIH-129	13779270	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=13.1; fev1_pct=101; pc20=0.7895
SUBJECT_SAMPLE_FACTORS           	022-K23NIH-130	13765456	race:1 | diplotype:1 | ethnicity:1 | ever_smoked:1 | daily_dose:2	age=25.9; fev1_pct=102; pc20=0.6507
SUBJECT_SAMPLE_FACTORS           	169-K23NIH-131	13765466	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:4	age=57.9; fev1_pct=70; pc20=4
SUBJECT_SAMPLE_FACTORS           	170-K23NIH-132	13765511	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=66.5; fev1_pct=95; pc20=32
SUBJECT_SAMPLE_FACTORS           	149-K23NIH-133	13765520	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=20.3; fev1_pct=81; pc20=3.3543
SUBJECT_SAMPLE_FACTORS           	077-K23NIH-134	13765529	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=14.3; fev1_pct=105; pc20=32
SUBJECT_SAMPLE_FACTORS           	175-K23NIH-135	13765547	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=18.6; fev1_pct=99; pc20=0.5453
SUBJECT_SAMPLE_FACTORS           	013-K23NIH-137	13765863	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:4	age=29.3; fev1_pct=67; pc20=1.5376
SUBJECT_SAMPLE_FACTORS           	316-K23NIH-139	13765893	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:3	age=54; fev1_pct=62; pc20=5.6569
SUBJECT_SAMPLE_FACTORS           	042-K23NIH-140	13765902	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:4	age=19.6; fev1_pct=73; pc20=0.1646
SUBJECT_SAMPLE_FACTORS           	180-K23NIH-141	13765925	race:1 | diplotype:2 | ethnicity:- | ever_smoked:2 | daily_dose:3	age=64.8; fev1_pct=68; pc20=1.7411
SUBJECT_SAMPLE_FACTORS           	037-K23NIH-143	13765368	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:3	age=14.3; fev1_pct=108; pc20=32
SUBJECT_SAMPLE_FACTORS           	196-K23NIH-144	13765377	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:2	age=22.1; fev1_pct=66; pc20=7.0168
SUBJECT_SAMPLE_FACTORS           	357-K23NIH-145	13765395	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:1 | daily_dose:4	age=24.1; fev1_pct=90; pc20=0.5304
SUBJECT_SAMPLE_FACTORS           	182-K23NIH-147	13765414	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=65.8; fev1_pct=89; pc20=2.1301
SUBJECT_SAMPLE_FACTORS           	359-K23NIH-149	13765432	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:4	age=43.9; fev1_pct=107; pc20=5.8709
SUBJECT_SAMPLE_FACTORS           	177-K23NIH-148	13765440	race:1 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:3	age=27.6; fev1_pct=111; pc20=32
SUBJECT_SAMPLE_FACTORS           	204-K23NIH-151	13765745	race:1 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=37.7; fev1_pct=91; pc20=0.933
SUBJECT_SAMPLE_FACTORS           	219-K23NIH-152	13765773	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:2	age=50; fev1_pct=57; pc20=0.3015
SUBJECT_SAMPLE_FACTORS           	208-K23NIH-155	13765807	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=45.9; fev1_pct=87; pc20=1.3704
SUBJECT_SAMPLE_FACTORS           	186-K23NIH-156	13765815	race:1 | diplotype:2 | ethnicity:1 | ever_smoked:2 | daily_dose:2	age=27.4; fev1_pct=89; pc20=0.6177
SUBJECT_SAMPLE_FACTORS           	222-K23NIH-157	13765265	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=11.1; fev1_pct=82; pc20=3.4205
SUBJECT_SAMPLE_FACTORS           	141-K23NIH-158	13765274	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:1	age=19.6; fev1_pct=73; pc20=0.0666
SUBJECT_SAMPLE_FACTORS           	012-K23NIH-159	13765281	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:2	age=60.9; fev1_pct=64; pc20=5.8633
SUBJECT_SAMPLE_FACTORS           	274-K23NIH-160	13765289	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:3	age=24.1; fev1_pct=60; pc20=0.6095
SUBJECT_SAMPLE_FACTORS           	278-K23NIH-162	13765316	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:3	age=39.8; fev1_pct=86; pc20=32
SUBJECT_SAMPLE_FACTORS           	043-K23NIH-161	13765325	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:3	age=16.1; fev1_pct=101; pc20=32
SUBJECT_SAMPLE_FACTORS           	256-K23NIH-163	13765354	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=13.6; fev1_pct=93; pc20=0.2299
SUBJECT_SAMPLE_FACTORS           	198-K23NIH-164	13765181	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:3	age=10.9; fev1_pct=92; pc20=0.6182
SUBJECT_SAMPLE_FACTORS           	259-K23NIH-165	13765207	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:1 | daily_dose:2	age=58.3; fev1_pct=62; pc20=0.743
SUBJECT_SAMPLE_FACTORS           	257-K23NIH-166	13765227	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:2	age=63.2; fev1_pct=72; pc20=32
SUBJECT_SAMPLE_FACTORS           	282-K23NIH-167	13765247	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=15.2; fev1_pct=108; pc20=5.5459
SUBJECT_SAMPLE_FACTORS           	299-K23NIH-168	13765659	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=32.1; fev1_pct=108; pc20=32
SUBJECT_SAMPLE_FACTORS           	016-K23NIH-171	13765668	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:2	age=47.7; fev1_pct=81; pc20=0.315
SUBJECT_SAMPLE_FACTORS           	500-K23NIH-169	13765678	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=18.3; fev1_pct=102; pc20=4.514
SUBJECT_SAMPLE_FACTORS           	058-K23NIH-172	13765705	race:1 | diplotype:1 | ethnicity:2 | ever_smoked:1 | daily_dose:2	age=20.5; fev1_pct=88; pc20=0.5215
SUBJECT_SAMPLE_FACTORS           	293-K23NIH-173	13765714	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:3	age=10.9; fev1_pct=75; pc20=2
SUBJECT_SAMPLE_FACTORS           	504-K23NIH-174	13765561	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=10.8; fev1_pct=85; pc20=0.8052
SUBJECT_SAMPLE_FACTORS           	244-K23NIH-175	13765579	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=29.49; fev1_pct=84; pc20=0.7492
SUBJECT_SAMPLE_FACTORS           	531-K23NIH-178	13765605	race:1 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=13.3; fev1_pct=106; pc20=32
SUBJECT_SAMPLE_FACTORS           	529-K23NIH-177	13765615	race:1 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=11.7; fev1_pct=82; pc20=12.0273
SUBJECT_SAMPLE_FACTORS           	539-K23NIH-180	13765635	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:3	age=16; fev1_pct=100; pc20=0.4674
SUBJECT_SAMPLE_FACTORS           	547-K23NIH-182	13765645	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=14.77; fev1_pct=114; pc20=3.387
SUBJECT_SAMPLE_FACTORS           	541-K23NIH-181	13765079	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=30.75; fev1_pct=80; pc20=32
SUBJECT_SAMPLE_FACTORS           	251-K23NIH-183	13765107	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=10.28; fev1_pct=102; pc20=6.7272
SUBJECT_SAMPLE_FACTORS           	536-K23NIH-185	13765118	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=15.72; fev1_pct=103; pc20=1.2434
SUBJECT_SAMPLE_FACTORS           	533-K23NIH-184	13765124	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=14.63; fev1_pct=87; pc20=1.7632
SUBJECT_SAMPLE_FACTORS           	291-K23NIH-186	13765162	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=11.83; fev1_pct=88; pc20=32
SUBJECT_SAMPLE_FACTORS           	553-K23NIH-188	13774973	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	age=14.53; fev1_pct=81; pc20=1.486
#COLLECTION
CO:COLLECTION_SUMMARY            	Whole blood is collected in an EDTA vacutainer at Visit 2 after two weeks of
CO:COLLECTION_SUMMARY            	fluticasone therapy. 1 ml aliquots at 80°C
CO:SAMPLE_TYPE                   	Blood (whole)
CO:COLLECTION_METHOD             	Whole blood is collected in an EDTA vacutainer (Visit 2; after two weeks of
CO:COLLECTION_METHOD             	fluticasone therapy) and is stored on ice. Within 2 hr of collection, the sample
CO:COLLECTION_METHOD             	is centrifuged at 2000 rpm in a 4°C refrigerated benchtop centrifuge and the
CO:COLLECTION_METHOD             	plasma is recovered and stored in aliquots at -80°C.
CO:COLLECTION_LOCATION           	Nemours Children's Clinic Phlebotomy Laboratory.
CO:COLLECTION_FREQUENCY          	One time
CO:STORAGE_CONDITIONS            	Described in summary
CO:COLLECTION_VIALS              	10 ml potassium EDTA vacutainer
CO:STORAGE_VIALS                 	1.4 ml Micronic unthreaded 2D data matrix tubes with TPE push caps
CO:COLLECTION_TUBE_TEMP          	4°C
CO:ADDITIVES                     	potassium EDTA
#TREATMENT
TR:TREATMENT_SUMMARY             	All subjects will be treated with at least 110 mg of fluticasone propionate once
TR:TREATMENT_SUMMARY             	or twice daily (Flovent® MDI) during the 2-week treatment period.
TR:TREATMENT_PROTOCOL_ID         	NCT00708227
TR:TREATMENT_PROTOCOL_COMMENTS   	Note: Fluticasone was not the intervention in this project; all study
TR:TREATMENT_PROTOCOL_COMMENTS   	participants received this drug for 2 weeks prior to blood collection for the
TR:TREATMENT_PROTOCOL_COMMENTS   	sample being used for the metabolomic analysis. However, participants did
TR:TREATMENT_PROTOCOL_COMMENTS   	receive different doses of fluticasone in order to have them remain on the same
TR:TREATMENT_PROTOCOL_COMMENTS   	dose that they were on prior to study entry. This was to ensure that their
TR:TREATMENT_PROTOCOL_COMMENTS   	asthma remained stable at the end of the 2 week treatment with fluticasone.
TR:TREATMENT_COMPOUND            	fluticasone
TR:TREATMENT_ROUTE               	nebulizer; inhaled
TR:TREATMENT_DOSE                	110 mcg, 220 mcg, 440 mcg, 880 mcg
TR:TREATMENT_DOSEDURATION        	daily
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	none
SP:SAMPLEPREP_PROTOCOL_FILENAME  	GMetabolomics_LCMS_Protocol_092117.pdf;Appendix_A_Internal_Standard_Prep_GLCMS.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Dionex Ultimate 3000
CH:COLUMN_NAME                   	ACE Excel 2 C18-PFP (100 x 2.1mm, 2um)
CH:FLOW_RATE                     	350 ul/min
CH:SOLVENT_A                     	0.1% Formic Acid in Water
CH:SOLVENT_B                     	Acetonitrile
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_RESULTS_FILE               	ST000954_AN001565_Results.txt	UNITS:Peak height
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	peak height
MS_METABOLITE_DATA_START
Samples	13779184	13779193	13779201	13779209	13779234	13779260	13779270	13765456	13765466	13765511	13765520	13765529	13765547	13765863	13765893	13765902	13765925	13765368	13765377	13765395	13765414	13765432	13765440	13765745	13765773	13765807	13765815	13765265	13765274	13765281	13765289	13765316	13765325	13765354	13765181	13765207	13765227	13765247	13765659	13765668	13765678	13765705	13765714	13765561	13765579	13765605	13765615	13765635	13765645	13765079	13765107	13765118	13765124	13765162	13774973
Factors	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:3	race:1 | diplotype:1 | ethnicity:1 | ever_smoked:1 | daily_dose:2	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:4	race:1 | diplotype:1 | ethnicity:2 | ever_smoked:1 | daily_dose:2	race:1 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:1 | diplotype:1 | ethnicity:1 | ever_smoked:1 | daily_dose:2	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:4	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:4	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:3	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:4	race:1 | diplotype:2 | ethnicity:- | ever_smoked:2 | daily_dose:3	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:3	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:2	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:1 | daily_dose:4	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:4	race:1 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:3	race:1 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:2	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:1 | diplotype:2 | ethnicity:1 | ever_smoked:2 | daily_dose:2	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:1	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:2	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:3	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:3	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:3	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:3	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:1 | daily_dose:2	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:2	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:2	race:1 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:1 | diplotype:1 | ethnicity:2 | ever_smoked:1 | daily_dose:2	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:3	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:1 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:1 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:1 | daily_dose:3	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:2 | diplotype:2 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2	race:2 | diplotype:1 | ethnicity:2 | ever_smoked:2 | daily_dose:2
2',4'-DIHYDROXYACETOPHENONE	49832	771493	18700000	3052794	212922	1679758	131100	500787	157288	162254	81609	555810	472485	1421175	970948	62200000	2460853	270147	266940	148363	915735	10200000	64052	264333	143349	104180	15000000	45363	318513	247831	8478155	193705	229517	122164	294535	4127216	205187	2467524	394110	1697116	10400000	528380	550066	129868	129371	5271209	155102	91863	932742	5721748	2896400	7201263	7845435	17900000	1820992
2-deoxy-D-galactose (fructose/glucose)_R1	582692	151862	217385	1206658	400775	256172	220669	483232	999228	264138	484978	173593	480036	357025	330555	439055	496736	451934	175861	440603	566988	283230	184745	221851	332922	266193	109396	226444	154403	161614	349621	866394	340306	279276	344778	151623	841495	145817	244179	268391	193565	408943	116814	145997	106550	147057	465268	254651	391681	216782	367802	141310	120625	611914	520380
2-deoxy-D-galactose (fructose/glucose)_R2	585821	160588	136548	1214001	225981	261209	223148	479888	1020218	128986	143151	116417	127429	197979	219732	95098	448200	181390	178538	232682	580663	264762	195473	228843	344001	276301	117772	146310	109458	168671	189164	880763	132273	288818	210173	163633	294765	155182	247169	275494	208127	150215	135372	157742	120496	160897	338029	286094	238898	216782	144726	107150	127195	502682	409234
2-hydroxyglutarate	845145	1116282	1028909	2711680	1317982	1057246	1490564	1605312	1214439	1037470	1977952	996125	908407	1500735	1269208	1054159	1260769	1151799	1096686	1009863	1267421	1223507	1254969	970721	1328156	1433785	1321376	903264	1498206	932996	1288983	1215141	1234030	2219485	1339697	1438145	1341895	1566588	1291338	1112594	1298563	1109554	1134465	1457699	1650321	1191126	1792322	1088204	1289753	1241966	1023669	1159703	1053975	1453710	1002003
2-Hydroxyhippuric acid_R1	1054820	717711	2038216	1067177	585637	3909457	1885342	2677893	8921568	2898748	1675630	1740686	450851	1107345	3004523	4363521	2829405	840980	607777	2124272	779711	555227	8163548	2611518	3457716	724755	1055205	981257	13600000	1750607	2535112	2861630	392574	1730576	5535152	6658451	2419509	473738	6437994	1102053	4774363	2260640	1693503	1417148	290473	1206940	1729216	1177491	746366	1781179	1794254	979160	543042	2904697	1202786
2-Hydroxyhippuric acid_R2	997654	1195790	691042	1003923	585637	3847457	754370	2696691	8980623	2173699	1675630	2055944	450851	1107345	655835	4417434	5310992	616946	630769	934685	775102	555227	1941436	2621868	920227	723803	503445	464555	13700000	1776097	2535112	3563117	392720	1336324	869277	4357598	873962	490735	6357459	8409379	2013246	17900000	1697431	411983	290473	1168571	1083362	1258828	767896	736834	1846280	796949	910833	1745267	1228548
3-(2-HYDROXYPHENYL)PROPANOATE	2248765	4319401	2896982	3533725	4574038	3373998	3666135	2777629	15600000	2617122	4964551	4405384	3505459	3143691	1794145	3258398	8185128	5121496	2278784	5251996	3208543	2618486	5487410	5204506	7399371	2373310	2418625	2777745	2932877	4182532	3660599	3568483	1933691	5207002	4425137	4983214	2691398	2503096	12000000	15700000	8201057	48700000	7003878	3019664	3385180	2380959	2932142	9623417	4179047	1961539	2965398	2480153	3172051	5062934	18200000
3-HYDROXY-3-METHYLGLUTARATE	2941546	4399547	2810810	4116768	4644699	3264203	4151495	4953804	3987726	3053416	3253894	3285492	2742455	2068892	2249677	2603042	3161880	3893644	2826748	2097292	2792191	3873945	2659686	3377090	2864500	3885906	2988114	4876621	3334503	3179704	1939624	3386167	3406243	4265708	3154134	2552125	4642197	2048794	2329003	2293079	3512407	2229390	3302239	3653465	2305634	3799265	2948959	3058216	2502979	4765277	3439776	3009135	2603370	2372088	3664142
3-Hydroxydecanoic acid	1414382	1055946	8418418	1582072	1108306	1534019	1279572	1416343	1041309	1195511	732143	1492218	3134312	820077	8960797	3571185	1454123	1333573	2526833	753001	1543326	1623921	1221916	2116298	452423	1123095	1943625	1099823	889283	1997306	1062067	759293	1395897	1323868	1111248	2564172	2630982	516365	3546876	2610165	2171128	1552240	2327326	1532986	5048822	1604733	1313189	1976986	388297	2521723	3697677	4017192	2962321	1554316	1395367
3-HYDROXYKYNURENINE	28764	28850	15946	25625	32118	20532	30306	30736	32509	34541	26624	33541	29892	48850	31794	33928	33987	40892	18554	28188	35475	21937	36248	34643	24908	26859	32419	29384	38585	20269	33869	41057	24154	27803	36118	24815	31817	7914	26623	31380	39958	27048	34058	30733	33109	9423	26074	37045	21909	24063	16554	0	30457	15128	23232
3-METHOXY-4-HYDROXYMANDELATE	68388	64168	64669	59508	95911	69329	73296	65798	93177	116266	43230	61214	72382	69186	63608	127321	133752	106331	41892	54166	86621	77821	91785	66220	114206	73683	41812	59381	55304	73310	145142	86471	41418	67142	91161	153524	135700	55979	79724	80077	56867	57673	67646	49912	118600	54187	90560	55752	64062	33216	52684	49161	69386	84741	58187
3-methyladipic acid	578242	504664	585090	653173	594863	398345	733227	639260	745038	969532	499924	506874	445114	479646	723042	547414	540437	652846	416502	429245	550418	629905	534478	542430	627840	516547	1033496	508108	492456	421088	657474	567507	469861	636168	551900	989195	693421	411859	589970	681306	728157	448163	340212	497158	963880	491001	542666	792619	443678	466927	461896	599924	513031	522529	502553
3-SULFINO-L-ALANINE	281822	663920	442972	529346	293788	406888	946861	750616	435695	378454	836083	407432	247995	424468	477253	208931	484452	516660	342566	257873	434482	261735	504984	310098	284150	353907	388445	313040	436657	265943	450127	337827	500593	933734	359721	300923	486393	777996	300801	355700	230391	1102107	322951	527500	909116	1211468	613654	682732	878968	470450	821058	362942	357056	1039749	689494
3-UREIDOPROPIONATE	209079	164988	46904	230205	184904	206154	321056	40546	277296	212265	68919	275844	228517	202198	277530	181086	82618	264515	272802	145575	184737	64919	131437	112873	149961	97905	50019	165843	128910	172747	227519	203779	185738	193813	326174	161951	192367	227941	136455	198144	169706	170441	59910	285602	41574	161424	301496	311991	275106	117081	55333	151031	234654	130352	230982
4-ACETAMIDOBUTANOATE	162535	181126	132168	167457	83291	64766	155422	141738	300543	339695	228880	87916	102652	205458	172685	96522	219297	187997	125462	127211	142308	70867	273032	208760	225100	165488	186324	202462	162586	162331	90366	115734	117507	156724	100899	292768	381732	74502	300373	179002	301225	88154	154823	139503	177264	156312	208736	167398	164369	191204	157996	153266	126502	184790	154488
4-GUANIDINOBUTANOATE	33712	21216	33930	17378	26095	22254	36764	20201	44906	38496	26476	21085	23978	25435	20661	24777	38107	23030	14813	26588	17962	23817	27322	52849	36677	31100	25002	30028	43853	21658	24860	154800	18992	28185	66078	27734	26389	6949	22538	39964	19742	16349	7663	52107	16992	6855	29529	28552	48548	31712	32385	14802	16159	49100	38257
4-Hydroxyphenylacetate	845322	964116	857833	854023	1157354	563606	1003893	729560	441485	718076	1453440	728200	1105815	847517	809582	1303397	820956	650187	526863	562826	502653	966630	731307	1434530	886630	750954	1424738	393887	1082986	1039605	991925	1136248	327868	767399	559820	564090	1139192	798906	2355499	786992	1389019	1013530	868335	575127	864040	580075	1313969	563145	885910	718283	425020	295372	556066	1028414	591141
4-METHYL-2-OXO-PENTANOIC ACID	99000000	93900000	78900000	116000000	138000000	105000000	90100000	122000000	119000000	125000000	98500000	86900000	103000000	55400000	66300000	154000000	117000000	110000000	87700000	61100000	70900000	96200000	70700000	87400000	75000000	161000000	118000000	98100000	89900000	93100000	76800000	98000000	77600000	141000000	91200000	65100000	90000000	72600000	77600000	104000000	128000000	82100000	118000000	101000000	80500000	131000000	80400000	79000000	67700000	170000000	125000000	86300000	86900000	77100000	137000000
4-oxoproline;5-OXO-L-PROLINE	12600000	17500000	17200000	21000000	12000000	25100000	13600000	16500000	13300000	18200000	20700000	15700000	11700000	11800000	24200000	17800000	16600000	14900000	10400000	13600000	14800000	11700000	18300000	12700000	12800000	11400000	22300000	15600000	14800000	18800000	12500000	12200000	11600000	20700000	13500000	17200000	8633754	11400000	15400000	15100000	21500000	18000000	14900000	12400000	12300000	17500000	17000000	12400000	14300000	11000000	11200000	13800000	10400000	17900000	15400000
5-AMINOLEVULINIC AC.D 4-HYDROXYPROLINE;trans-4-Hydroxy-L_Proline	162755	114807	210144	128367	93441	69717	116373	64454	158724	77556	93723	230895	202420	88198	78180	53752	87610	96047	83922	86603	95646	64862	88358	67715	84106	182926	98641	197378	211105	83308	205260	73664	130885	264651	230198	92955	323231	124559	80421	103768	84690	77335	269032	214421	65460	74730	71025	362811	76418	92619	291837	151662	81424	731328	175809
5-HYDROXY-L-TRYPTOPHAN	152167	271278	126450	280562	102981	145544	318062	123110	273309	318608	187887	155430	218311	190692	113327	129175	242141	232038	144752	246816	162839	96770	179781	152186	133840	117874	244224	356775	230321	104616	153959	153142	142348	155429	172410	278171	181830	245311	158549	265532	396441	151510	280794	467388	247446	301258	373106	372601	323442	391212	438213	298759	384299	312998	294330
6-Hydroxycaproic acid_R1	3767889	6022532	5855664	5618282	8528653	4457275	5165916	5937577	4427535	4367419	6314738	6175491	4832243	4771389	2056155	5508657	4364368	7713187	5823391	3902174	4914575	4570091	5079736	6187126	6007666	5486653	5773960	3749116	5368867	5820558	5619984	7228880	3878724	6568649	6754404	4707048	6514470	4156537	4771448	5622211	4901099	4263015	6806493	4931465	4725554	6282229	3925918	6521503	5429456	9351985	6031063	5825970	6553271	6096124	14900000
6-Hydroxycaproic acid_R2	2968720	2765462	4219471	3052575	4038103	2687705	1998504	3709295	5281900	5043434	1763127	2524622	4266064	2894035	7791275	3968351	3254162	2747377	4433407	2305334	3675600	2851919	3590053	3667786	1479847	2244510	6980110	2884644	1814092	3876010	1996583	2294975	2832494	2971689	3249067	3023452	5802515	2076077	5197926	5304141	5962003	3847725	2300842	3428964	9441843	3632160	3692257	3043110	1611700	4660563	3092579	4368395	5087937	2111305	3269347
6-PHOSPHOGLUCONIC ACID_R1	237787	56492	173939	272310	313055	74994	183254	217921	206975	251594	157325	58175	301363	61955	98264	251591	158043	98080	279743	236826	62911	131725	188796	174849	147984	295197	99675	224581	337199	189908	77988	228850	204535	88107	292480	105144	58746	400491	127031	122874	113733	171672	77752	565008	43409	64093	125076	158455	128546	377933	401549	248302	284904	355567	196671
6-PHOSPHOGLUCONIC ACID_R2	237787	337312	225282	272310	313055	213988	344566	217921	265336	251594	157325	252508	301363	206650	245354	251591	158043	236733	279743	236826	321857	131725	188796	174849	147984	295197	484212	271665	337199	189908	209369	228850	204535	272381	292480	340264	235214	400491	127031	122874	321362	171672	335938	939938	284677	177971	166061	250115	222095	377933	401549	248302	284904	362842	196671
ADP	38786	84086	68828	109014	44666	74953	55974	138827	73222	23292	52276	49871	23327	71249	75180	13557	64594	49684	28771	32019	63949	44083	122622	41096	43231	38325	78497	39582	77147	64215	26099	56085	45742	78656	50221	45075	34245	55298	24768	32177	14617	91787	60993	66637	76227	119152	60696	72240	55114	32377	38690	0	10207	104665	60574
ALDOPENTOSE	18600000	7499677	11000000	33500000	12600000	8522499	11800000	22300000	25100000	25400000	19400000	12200000	12800000	10200000	21000000	13900000	23900000	13900000	6097832	8521028	19900000	13600000	12300000	16700000	18100000	12900000	5413410	17900000	11900000	8875047	12900000	34000000	6562839	11000000	16200000	11200000	18000000	11600000	11400000	14200000	9593875	10700000	8974601	7473157	7999996	6756185	12200000	13600000	7068718	14400000	6161496	9134788	4443976	15700000	9563818
a-LINOLENIC ACID	48165	40592	41612	55652	93619	47341	67591	81554	96454	13388	30484	82618	32484	8395	58118	102224	98940	12614	21264	5363	75730	43305	22242	118884	0	625004	61548	53471	26948	62745	30530	35968	22230	55194	85487	220294	80129	8695	81909	8045	63115	25849	111678	51645	99165	75166	73257	31299	28750	440959	93388	124677	130575	215692	119009
ALLANTOIN	2815138	4434757	2800900	3363370	2980359	2917900	4669584	1948580	7434173	3476456	2587199	3066950	3429847	2942124	3486094	4093320	3650447	3199674	2264742	3313561	3963363	2228384	3666649	3898678	4330895	4036647	2783682	6151064	2750548	1659444	3101201	5726972	2361317	3636566	4438240	3255594	3321690	2726878	2852523	3154418	3238132	1937984	2716227	2645221	2865772	2840535	4555828	4391928	3998211	2746261	3119430	3595290	2586645	5209268	5499374
ALPHA-HYDROXYISOBUTYRIC ACID	80200000	77700000	60000000	79300000	138000000	40400000	32300000	84600000	62400000	78000000	37700000	47500000	68300000	27200000	51700000	51300000	52400000	43900000	33200000	32400000	83900000	46000000	44900000	53700000	20600000	77200000	140000000	40500000	46400000	50800000	43300000	77600000	33300000	46900000	61400000	59900000	65100000	55600000	39100000	63800000	64900000	42500000	50900000	86900000	88500000	34900000	28100000	41600000	39200000	207000000	63700000	60900000	31300000	40400000	73700000
ALPHA-KETOGLUTARIC ACID+2H	1213723	2264476	1563780	2899199	1259597	1325541	2268333	1294702	1719446	1911757	1239780	1495617	1573320	1505280	1595357	1301114	1897852	1580365	1519182	1675303	1995356	872738	2013938	1178503	923862	1608468	2212387	1741510	736195	723552	879510	1537580	1217408	2097638	1867732	1729167	2018892	2198777	1098449	1115950	1666307	1906120	2098452	1623216	2319677	1801751	1363819	1867360	1872446	2844719	1569714	1201433	1435890	1686139	1481162
Arachidonic Acid (20:4)	1621032	1266106	1219484	1362435	1415849	1861089	2627480	3093112	540687	755752	1742329	3864262	1262927	967896	791084	1514111	1067031	636807	515802	580330	3171207	1403434	1382621	3228543	402166	4157990	1619055	1401885	784566	1237155	795745	1145161	473384	1891699	2145756	3509531	1406061	1010226	2016554	626501	1554645	1028783	2277020	2611526	1175120	1751068	1919066	1787594	1171189	5604281	3369926	2885654	2751847	4097403	2363018
ASCORBIC ACID	4349756	8674098	6134070	5823976	30200000	11000000	1665977	20300000	4281314	740614	2626123	5153406	1747126	7434925	13300000	10200000	4917085	6713122	5254833	6156313	8607814	36700000	5795035	2014172	8597786	21700000	932375	4926263	1377410	8770932	1642744	14000000	2269287	4083862	15800000	717270	7046284	13800000	1257941	1262458	6685173	1865847	8143909	7107282	2059057	1289192	2407456	3795045	2028093	457978	347942	2677321	974987	1360744	6726485
ASPARAGINE	976515	965481	771179	914740	668469	1434317	873488	616157	1630966	1507887	1050796	1052682	1304117	741595	902048	897245	981094	1169754	819459	977328	756050	541863	1136599	865506	894891	992318	838459	1533239	1233522	936087	763156	1123055	901108	1744297	951446	1232646	1185284	1164699	1124599	1361444	1030788	791666	792596	1107094	611850	975102	1082710	1410024	874080	802305	1070784	869622	953473	1198523	795697
ASPARTATE	1837255	3246090	2705255	2756473	2184298	2308439	3272448	2612175	4724882	5172380	3516040	2599362	2447480	2513798	2503042	2347708	2216822	3838667	2017317	2383540	2412196	2220648	2727503	5007286	2813980	2881155	2609171	2471663	3007962	2928092	3088035	3804488	1606104	3284721	3873210	5033497	3666206	2012677	3462059	2847119	3485239	2376359	2033162	2287821	1568918	1926544	3601807	2454754	2055297	1213804	2490098	2306964	1869307	4006891	2307357
AZELAIC ACID	474351	471630	420907	609883	582345	559004	322204	505051	659148	734171	359967	412625	821812	210733	393889	424505	640217	391179	549512	266932	317559	318587	343960	329180	218371	541319	997844	473277	438285	449966	193135	569890	385767	496261	331011	230066	262309	224456	226638	410902	683204	361613	456161	291806	472151	280537	289658	254447	212943	1321808	229490	640562	206266	190420	387347
Billirubin	368550	170022	46713	99512	26912	119058	83010	188465	34228	61616	65533	229280	67519	121310	43884	30468	146295	68671	33913	102471	225416	22561	112319	199487	30549	58009	50848	63868	35277	43044	46759	111697	18174	75728	229115	220653	30297	0	18862	6678	34966	40872	89919	65050	29803	20988	100077	69214	24723	39795	12968	0	27930	67313	13204
BOC-L-Tyrosine_R1	109000000	119000000	111000000	112000000	109000000	113000000	118000000	116000000	82800000	113000000	110000000	112000000	121000000	116000000	114000000	117000000	113000000	113000000	113000000	113000000	115000000	111000000	117000000	116000000	106000000	114000000	112000000	112000000	114000000	112000000	119000000	113000000	114000000	114000000	115000000	111000000	112000000	114000000	115000000	115000000	107000000	107000000	116000000	115000000	113000000	113000000	117000000	97500000	115000000	116000000	110000000	119000000	113000000	116000000	116000000
BOC-L-Tyrosine_R2	106000000	119000000	110000000	111000000	107000000	110000000	116000000	115000000	82200000	112000000	108000000	113000000	121000000	112000000	114000000	122000000	111000000	113000000	109000000	112000000	115000000	107000000	117000000	116000000	108000000	114000000	111000000	111000000	113000000	111000000	116000000	115000000	115000000	114000000	113000000	110000000	111000000	112000000	115000000	116000000	112000000	108000000	115000000	113000000	117000000	111000000	116000000	98600000	114000000	114000000	115000000	117000000	111000000	117000000	116000000
C6H12O6-HEXOSE/KETOSE/INOSITOL	62400000	74400000	63600000	64700000	80600000	60900000	60300000	76600000	53900000	67400000	67600000	59600000	53800000	65100000	77700000	65900000	61100000	58500000	70800000	57400000	61300000	75700000	54400000	66500000	73300000	72500000	66400000	51700000	54700000	60900000	48600000	69400000	56000000	67100000	63200000	55500000	61300000	62700000	70200000	60900000	52900000	46000000	79200000	73600000	67600000	70900000	56100000	57400000	57100000	85600000	48400000	55200000	47400000	64200000	78000000
Catechol Sulfate	9269566	3496391	7561760	23700000	1401422	5203916	8188733	12700000	26400000	10100000	1918441	8953080	1761969	7642566	4259623	3446370	11200000	12600000	1550356	2345570	6245789	4433916	4771927	7989499	5061935	4474840	2954870	4067007	8009094	7607462	6686674	13000000	5258505	4579279	1714183	7250289	5273434	2196222	11300000	12800000	7152460	10200000	661724	3813283	1221495	7675178	10400000	2249112	2886415	7051204	5723262	6442364	3961681	4789499	2228081
Chenodeoxycholic Acid (CDCA);Deoxycholic Acid (DCA)_R1	1013855	862377	115409	952520	1640344	304096	2256469	396580	96768	333208	349451	1162200	248473	595737	583727	320717	838657	57324	34717	2080374	2374636	3732363	796715	394063	556618	1331813	719288	356050	237346	440622	139193	734317	300692	291378	228658	802447	533693	58713	752559	396122	878129	28118	37237	136541	91346	394146	60029	446441	313136	525344	354429	13770	83105	285321	762726
Chenodeoxycholic Acid (CDCA);Deoxycholic Acid (DCA)_R2	1173430	726989	98629	802232	1367623	267846	3341656	322059	86345	291670	291793	983598	200680	1230719	491853	268184	715772	119461	43673	1780343	1959958	3200553	646581	723473	4200055	1088696	600525	289542	185535	364545	119682	592373	248650	236505	647283	652551	458183	249320	630449	332226	747061	118251	177294	115448	78249	325643	1237541	352028	257600	436606	336014	98986	70873	226577	602127
CHOLATE_R1	35768	49923	6884	16855	28104	5806	54784	17923	0	24428	13296	27920	6374	28843	85315	14181	22892	36672	16392	145189	27939	381215	33726	17252	56974	17327	32607	5204	26696	5969	44099	46717	25766	27730	22258	20192	4720	5090	44852	13003	17244	215328	20893	30253	4970	6122	6351	23393	13057	6867	61583	14474	6288	13293	82953
CHOLATE_R2	35237	33117	6884	16855	11723	5806	38091	17923	0	24428	12621	27920	4164	18339	85315	14181	15333	36672	3540	156483	14032	393249	33726	12004	56974	17327	32607	5204	26696	0	35035	52511	25766	27730	20628	20192	0	3205	44852	13003	17244	124398	10302	30253	4970	6122	6257	23393	13057	3690	61886	14474	0	13293	21346
Cholic Acid_R1	215872	99700	50774	52632	60604	67089	3017486	135396	30248	205061	75710	149068	70225	1113239	104820	65844	76523	437511	62787	3482393	146098	4034562	67461	206922	1837003	149109	474413	52516	91768	38645	94951	518301	87170	228851	215213	49313	20283	98275	30719	24563	79356	145220	107947	306220	29356	100720	971808	76233	41161	81083	247226	36393	33685	332262	225643
Cholic Acid_R2	162553	75926	38861	47175	49379	63412	2327114	100148	23497	143636	63303	115371	55257	816577	94115	50016	65598	350185	49068	2730401	112131	3140276	58894	168324	1454739	118613	367932	44089	74048	24391	81180	408440	69701	174887	162481	47735	6665	85837	27722	23630	64867	95088	30544	222075	24086	84881	778035	64016	41646	79854	214462	27561	26856	291706	180474
Cholic Acid_R3	15303	8404	0	3587	3694	0	164913	7625	0	13994	0	5936	0	74305	5260	4749	6212	27822	4475	191244	5558	225385	3846	15567	108060	11192	32981	4932	5110	0	7255	33606	4484	14787	19074	3393	0	5738	0	0	4661	5102	0	22703	0	5937	66082	5091	4889	0	21237	3859	0	18793	20574
CITRAMALATE	370567	406697	374167	560777	809464	470871	362965	517264	405024	428060	287012	396262	289544	195812	274556	265857	344549	251977	241701	187898	387241	440299	284592	339255	335555	406138	837860	423197	266236	262524	279214	561878	338830	302074	289819	285606	684275	279216	202672	300312	663966	204725	254584	595362	731184	354524	199013	208970	279909	1600429	345242	502710	157799	257453	357393
CITRATE	6338278	5550093	9095250	5923632	6758398	5680337	8366993	5215026	6411228	7940000	5596169	6603711	5669030	6498101	9573099	6526357	6300248	9261328	7653509	8778524	8575466	4820509	7369261	7826572	7756306	6657286	7135065	5666376	7713542	5006709	7213928	7358184	6133552	7608835	9817521	9203416	9197097	4785243	11200000	8720695	8651496	4862573	7805551	13200000	7278060	8330485	8600400	8676896	6673839	8246406	8216692	9651863	6043853	13300000	6147957
CITRULLINE	11700000	12300000	4149370	7875722	15800000	9086306	14200000	10100000	17400000	14900000	11700000	15100000	12400000	5492373	6669167	5554785	22100000	21300000	9154839	10100000	11400000	7061372	8270645	17600000	18900000	18100000	8920866	16000000	16000000	19100000	16400000	17000000	11600000	17100000	11800000	19600000	15700000	6165095	14000000	21600000	10700000	11800000	14700000	10400000	11900000	11800000	13400000	14700000	16100000	14400000	13600000	19700000	10700000	12100000	8624454
CREATINE	3468150	3294971	5851006	1388309	2469443	1402070	1567699	1917991	1352354	1373793	2671032	1414284	2261774	3100998	1759483	1163863	3177849	933096	1534488	1827959	3745814	2355830	1414882	602653	792106	2503383	3993210	3075136	4591891	936175	2543637	1383663	1847117	1962973	2479678	2712246	5283274	4646289	1034833	4108065	1498421	1860585	2021402	4810057	1985438	1489990	1092264	1467869	1736918	4500949	2951171	518461	1066571	2564906	4775603
Creatine-D3	363305	398138	379698	410264	413540	363801	355967	370553	342607	335778	381123	366180	391186	381498	411995	386297	378118	353924	416548	373768	377740	433455	410410	363532	311698	347666	407325	400482	332823	349750	382242	355457	456796	411298	352819	386628	370960	472963	418742	370017	420144	413245	294668	384426	423593	382611	388213	408459	352161	404286	404154	361559	445861	311329	426103
DECANOATE	74373	70598	66154	87880	87738	104582	70304	122125	157746	163938	47920	257938	174923	49765	82069	258246	63679	188941	271984	39067	104261	300127	70327	134671	48125	47682	151626	61767	63526	395811	144315	51942	244244	107300	69463	345242	251239	96361	170716	99187	192242	110192	110917	83886	853096	295946	151339	68675	29346	298187	151839	108682	131363	31144	65226
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID	1592600	1060244	1346404	1310608	1744147	1151607	2210139	2205152	1211437	1363270	1197140	1248368	1324400	1401337	1490127	1011063	1210704	1188611	1271589	1117041	1296841	1784261	1146732	1110585	1259865	2001716	1125251	1199727	1024006	1134285	815691	1349185	1167011	1153751	1556395	1435418	1910124	972586	1637949	1035049	997676	949498	1116395	954609	1061551	1169536	1283700	999587	943424	3941403	969420	1057639	1206899	1413480	1426567
Docosahexaenoic Acid (22:6);Docosahexanoic Acid	1511264	727285	1591186	1499994	906852	2010270	2384099	1841345	532965	748028	509432	4214413	571427	399862	661269	936901	727887	373359	349929	337779	3932080	841121	648538	2666745	289236	3902361	2993807	743024	281942	800271	774166	1181674	284952	1556012	1794117	10100000	1716658	707237	1878556	351657	1156049	562611	1785206	1847431	836808	1491927	1528950	2093695	803081	5777682	3023248	1764875	2718485	2911950	1617398
D-SACCHARIC ACID_R1	1049763	2374859	1477832	3122478	1102989	1728431	3355312	1364810	1767790	1882182	755354	1305663	1809509	1525132	1487509	1188887	1939566	1399615	1361647	1556440	2297120	882121	1834298	1119955	1510270	1254189	2213229	1843794	649458	425505	859892	1362986	1068729	1954462	1927403	1522645	1617409	2015088	900975	998583	1802821	1506487	1757884	1442168	2019100	1736683	1362489	2177392	2014863	3871897	1764474	958925	1467827	1718192	1359273
D-SACCHARIC ACID_R2	539890	942660	774967	1354193	501674	1013172	1125129	331501	507699	1234252	475560	624972	731757	570505	530995	516185	1030960	526698	549367	675640	794043	239641	842068	468575	841375	336555	871871	995815	250248	186610	71792	657649	570524	888432	986331	742994	433236	958857	379030	429052	935963	632586	744562	1128662	771877	879721	564883	696903	968363	1363716	897333	488870	626977	1019200	600722
EDTA	91900000	108000000	103000000	105000000	103000000	102000000	88100000	125000000	144000000	175000000	30300000	108000000	120000000	132000000	67100000	104000000	115000000	139000000	121000000	115000000	106000000	65600000	126000000	164000000	158000000	130000000	114000000	87400000	198000000	112000000	101000000	146000000	98800000	98600000	150000000	178000000	130000000	72200000	102000000	133000000	126000000	152000000	128000000	133000000	89900000	120000000	123000000	129000000	107000000	75200000	110000000	142000000	98100000	154000000	67400000
Eicosapentaenoic Acid	231677	92604	116686	252454	127114	109879	144503	328781	95347	47444	97386	301450	35404	48322	54533	118424	142318	46285	22977	32670	710545	77978	98339	310092	34136	382082	136154	125078	43694	56495	86840	64457	28166	113043	103997	1124592	159120	40066	163517	41298	107341	52082	190247	128666	93757	102473	95994	110647	94173	334508	152920	131914	214984	229006	147459
ERYTHRITOL	289535	258249	389926	329371	367828	302267	294002	342984	352900	400647	435088	249959	297776	253493	363668	337638	380866	397299	157135	200962	330172	292461	434930	389248	338606	132654	180129	282777	260069	247409	407700	444694	154190	301064	321624	649677	426857	291688	12100000	243417	308763	351239	255744	146174	227618	269574	390768	229525	397157	248298	267618	285368	179525	402424	258488
FERULATE	18836	13330	23332	26048	24257	7353	15390	28265	24679	26587	21634	31721	19223	18921	24865	30336	23035	24816	22609	15188	29792	16744	22285	27756	22786	12883	28517	12372	17799	16255	31772	27528	23983	22836	20348	12280	29178	8571	30345	26177	16620	29566	13470	18202	40168	26042	27969	21836	13930	26121	12337	25153	14164	16400	17751
Ferulic acid sulfate	457078	11350	61212	365741	52213	117469	72525	763287	278008	279950	71087	73225	70653	50648	80647	21997	86545	6923	27179	64132	219640	53711	88037	85508	704894	110853	50238	222127	84147	7457	28699	868172	7253	65763	170557	14205	31158	11671	8493	325553	307157	45585	46958	597878	7292	31516	271865	104537	43082	269647	25296	18167	23186	157648	217775
Fumaric Acid	210701	215965	460031	267237	384021	186737	326526	288586	294882	309293	386891	224348	202232	260852	364654	321087	317135	392620	248111	314840	295592	200689	275501	267191	321661	299750	301921	231776	310680	221958	447645	325305	143541	301292	401105	368332	227979	284263	304297	375295	263959	228195	374978	553663	220159	224732	439176	353947	413382	227524	304827	333803	312323	611619	254069
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE	1862416	2755094	2526551	2541706	2474624	2029587	3699724	4573634	1866644	2003355	2093021	2191811	2393986	2887985	2698993	2435664	3251483	2781947	2290199	2240955	3344751	2429975	2949058	2576268	2728791	3780662	1660191	3634519	2180604	1825339	2197126	3176624	2013661	2592090	3633622	2314147	3533924	1781187	2347988	2488593	2147577	1788953	1526732	1261383	2989869	2564974	2395894	2631044	2021789	13900000	1660352	1900445	1662827	2241394	2897007
GLUCOSE/FRUCTOSE_R1	801000000	810000000	800000000	785000000	951000000	828000000	848000000	1320000000	749000000	738000000	750000000	792000000	807000000	944000000	850000000	687000000	779000000	817000000	852000000	787000000	813000000	978000000	663000000	811000000	820000000	1190000000	773000000	694000000	703000000	807000000	592000000	901000000	757000000	746000000	1080000000	789000000	907000000	682000000	771000000	717000000	692000000	736000000	766000000	758000000	757000000	778000000	813000000	727000000	793000000	1900000000	731000000	737000000	778000000	772000000	926000000
GLUCOSE/FRUCTOSE_R2	262000000	267000000	261000000	257000000	311000000	271000000	277000000	428000000	245000000	242000000	246000000	261000000	263000000	312000000	280000000	227000000	252000000	267000000	278000000	258000000	264000000	320000000	217000000	268000000	269000000	389000000	255000000	226000000	231000000	265000000	194000000	294000000	252000000	243000000	351000000	261000000	297000000	222000000	253000000	235000000	227000000	242000000	251000000	249000000	249000000	255000000	265000000	237000000	257000000	626000000	239000000	240000000	255000000	254000000	303000000
GLYCERIC ACID	10700000	14300000	8368800	12200000	8951445	11500000	16500000	12400000	9842443	13600000	14200000	8301476	8743302	9151754	9463183	7135620	9918107	7630518	6555002	7022709	12000000	6583434	11600000	8658598	14600000	7506352	10000000	10900000	7292681	4923291	7194730	9150110	5954656	10200000	13400000	10700000	9125786	11300000	6116503	8379014	7394348	7472478	10200000	8645303	6667634	7286177	8674555	10100000	9800791	9638884	6989739	6769157	6921253	12100000	8581513
GLYCEROL 2-PHOSPHATE/SN-GLYCEROL 3-PHOSPHATE	193089	155453	90557	171711	45478	63633	101082	48818	182306	202842	73877	115325	121105	79775	101410	85518	95665	115167	51278	56978	148780	35420	198200	67960	47689	55941	142188	53634	68408	35264	116838	63849	51058	76673	98168	178952	93230	159608	112857	92542	66679	80917	103294	174953	49630	106799	104468	101096	149257	57706	51977	87165	78266	77407	70041
GLYCOCHOLATE_R1	286353	97495	534275	283864	136803	762875	186758	87216	132441	133848	850134	144127	234103	641833	627451	1306920	290147	107300	283919	1019277	423264	1581992	389227	67047	228344	280603	365065	525496	888358	121513	187668	201717	206679	404896	388082	272483	74596	269298	234795	84007	554078	69495	827685	261335	101419	251614	136718	531669	260478	306371	708884	149182	167498	1273668	1317466
GLYCOCHOLATE_R2	206486	97495	132535	288638	136803	771481	101205	80036	136926	133287	579466	88142	245095	232140	217146	1211079	297482	44966	303739	283657	423264	573258	400179	75733	229713	280603	240441	544913	452835	57124	183416	199526	63347	199223	388082	281515	44771	274025	330830	53835	272201	87502	146670	261335	113852	154878	147249	208092	118589	306371	298265	53226	56622	393231	276718
Glycocholic Acid (GCA)_R1	2134719	4092557	2069880	4124597	4195142	8980743	825166	5006727	2098805	1883409	7945736	509320	3339387	5810733	2851799	14000000	3366677	790225	4439743	3874399	11500000	3711805	3265590	300663	4477790	8024237	2736784	7445639	3634077	634010	13700000	2857534	336698	947343	14200000	455592	433204	1592793	1634527	851753	5145507	208067	295243	5507416	834901	1713196	1977424	2891749	1623410	6430079	1468311	228296	477241	18200000	9876793
Glycocholic Acid (GCA)_R2	157517	4068462	192442	4111416	4257164	928441	330580	5184142	174749	1884441	1029546	99586	3319552	434521	2831364	14400000	178221	119132	626650	233766	11500000	195967	229012	56447	263425	8083980	2705220	481610	429196	167915	14000000	2983518	53186	470344	1459324	188189	450925	531973	347272	111461	396623	113122	1172138	670599	50777	360451	130805	573180	298319	337452	341254	348348	398335	18600000	9835278
Glycodeoxycholic acid (GDCA);Chenodeoxycholyglycine (GCDCA)	6033384	5558069	2792768	4830927	6905158	12100000	4948213	7243610	2584415	3917435	13500000	2792303	11900000	5095377	4186312	24500000	10900000	2397812	8128598	6717090	23400000	8620980	11800000	1377590	11200000	8554414	3206031	15400000	5168431	2679422	5073580	4593359	740118	6680401	27700000	1435696	932632	5257436	3751377	4127126	8107732	393592	1521627	12200000	1499113	7395098	8311831	13900000	3042921	11000000	2106366	1648443	2109972	48600000	13700000
GLYCOLATE	1748383	2129380	1816583	1799908	1443932	1435969	2367197	1943493	1590824	1633910	1480827	1650090	1506639	1654726	1096510	1160825	1628609	1596664	1603263	1518940	1499037	1307327	1248242	1122428	1235340	1651797	1776734	1405004	1793550	1108412	1472048	1191121	1508664	1901246	2032524	3042584	1936615	1505837	1291952	1251884	1146321	1340219	2057944	1586458	1424059	1179454	1111403	1421459	1512116	1780874	2296352	1418316	1344109	3202357	1499756
Glycoursodeoxycholic acid (G-UDCA)	5424892	6127440	326054	454219	1585772	4108822	810181	4864268	494066	2103253	3885124	1312963	2396917	5342843	1763192	36700000	7120906	930979	435225	926272	2462071	2132841	6130659	1381941	4207804	1756381	931588	7171939	3414341	280158	1080192	3643556	208059	975942	2168257	224148	155725	1691434	9058413	1633383	3426880	1828019	496793	2921506	891810	861210	1330000	1274905	1004713	1104507	666747	2384966	216103	8803717	3487217
GUANIDINOACETATE	518059	460263	251280	378388	348529	483070	567942	346892	653197	531048	508498	384536	636948	236941	415663	260218	405803	575143	416831	346424	318698	265636	303627	449737	693147	448296	241810	256649	549784	547349	396943	553550	466104	453287	220777	552535	313355	249342	372041	458900	277572	493205	438430	378054	445971	456638	305750	440656	699785	395819	283754	473439	401034	516935	219045
Guanosine	55497	148070	74220	162167	101448	93349	73712	123487	115092	46561	139300	55491	31629	41641	110691	0	94670	68018	26262	43135	95274	58346	118796	34136	54237	85935	132380	179663	77350	102401	21538	111288	60561	373838	45391	81765	70207	113961	27684	42325	25720	139680	80475	85986	96634	229947	95007	67932	101933	72814	107772	24004	42050	378174	108527
HEXANESULFONIC ACID-Sulfate	375209	358760	136292	277319	289724	229531	243039	177180	203165	332660	329267	203848	317797	105613	503913	320500	230445	346898	39562	152209	238023	274854	223678	244746	116046	251970	274387	231116	272738	167098	150391	167511	278010	187713	81537	207285	753406	277896	228889	390942	341767	245933	46729	198507	110586	137446	257200	182766	262586	96526	207084	116604	143557	175136	228702
INDOLE-3-ACETATE	44086	71967	68937	46132	55830	30880	66550	29136	53763	59628	51077	55379	64256	33651	16399	48547	46835	59817	45691	39610	30809	24621	43530	62182	39275	39983	56194	29891	73647	56861	43012	48498	28250	30034	36111	61489	84627	31080	62971	69242	35528	29179	65292	47713	24296	29142	45446	48337	39847	44819	42625	37773	29432	33074	32899
INDOXYL SULFATE	111982	136300	92420	654001	87033	48222	182235	66442	1050375	178363	1747741	131412	279544	27256	1228364	1031669	135585	140831	91363	83327	166375	224718	82377	91214	128644	340990	177590	161007	15800000	941247	49409	97569	194974	115877	115293	92047	227360	81069	1003605	134001	211108	65519	47082	171239	52120	76102	123153	72936	152542	92066	934373	61275	355459	3330469	1030688
ISOCITRIC ACID	4644692	4925529	5418773	3870395	5806905	3399647	4585722	4846799	6578501	5731063	4176384	3633719	2696909	4440394	3258476	3742232	5333697	5093655	3084255	3555025	5814449	1950217	4525013	4598723	4925901	4469431	3834586	5697252	4204855	2948778	4573403	4952352	3083446	5076899	8147768	4533022	5621985	1535516	4182028	4300347	3822501	2815249	3655946	5501181	2846114	4076272	5278517	4537144	4259029	4053264	3928372	3609330	2392353	9175839	2790492
Kynurenic Acid	303378	271536	412884	463584	192859	206530	383102	296275	566769	538406	275889	383756	230139	216352	182554	378279	458033	432837	132601	179110	249311	167683	436035	593441	141594	311449	217998	362128	327554	402896	447633	623617	290354	270301	341397	441937	523932	220945	252231	435626	483187	360952	237103	528393	350079	190394	286039	336905	247865	329641	414346	173353	233253	102012	294557
LACTATE	481000000	462000000	647000000	435000000	752000000	490000000	521000000	576000000	397000000	416000000	477000000	600000000	309000000	569000000	553000000	643000000	361000000	403000000	321000000	356000000	542000000	714000000	508000000	394000000	566000000	616000000	350000000	356000000	342000000	704000000	512000000	639000000	256000000	393000000	842000000	490000000	462000000	559000000	338000000	477000000	403000000	242000000	614000000	546000000	326000000	361000000	476000000	514000000	519000000	338000000	460000000	502000000	381000000	670000000	604000000
LACTATE-dimer	12300000	12000000	12700000	11200000	11600000	11700000	13300000	11100000	9617326	8985188	6964674	12300000	10300000	12500000	13000000	12000000	10400000	10100000	10600000	11100000	12000000	13600000	11600000	9917040	9826702	11500000	10500000	11200000	9065174	12200000	12300000	10200000	10300000	11300000	10800000	9489624	10800000	13900000	10600000	10200000	10900000	9105921	11800000	10800000	11500000	11000000	10900000	11600000	12500000	11200000	11900000	10500000	12600000	10700000	14100000
L-ARGININE	501122	469704	449881	507040	316958	516783	523271	259920	691590	622416	502177	397442	612680	162263	351398	313904	788084	582980	416479	422125	370885	192846	616153	524446	489551	689183	328899	724067	683720	769509	588844	563546	493258	573950	246873	637866	496610	317194	342313	630004	378120	413145	646780	382214	324174	399939	572118	514405	558456	487576	439887	462829	429922	688219	546912
L-CARNITINE	1834595	1451882	2248299	1927344	1536975	1749188	2336924	1345450	1991167	1399593	847641	1950318	2334442	1489551	2259181	2017518	1989690	1648183	1189924	1774193	2279280	2161999	1778826	1485327	1156904	1402337	1210791	2258942	1498120	2016875	1469620	1456430	2058293	1955382	1460051	1221886	2182362	2392516	1235338	2534621	1411145	1350049	1994529	1571087	1601855	1737693	1643575	1589140	2250169	2192139	1384565	1038818	1338982	1714648	2413344
L-CYSTEINE	1599261	1247667	1750976	1748893	1748561	1575747	1211900	1509392	1703573	2021273	750915	1508782	1566775	1654316	1707045	1480032	1754186	1403547	1345922	1272417	1197772	1626532	1328563	1619980	673385	1478229	1280236	1482036	1852458	1799557	1626675	1599388	1954354	1544604	1122399	1375348	2219301	1343254	1607529	1874007	1389536	1802315	1597594	1069672	1864399	1477777	1137355	1138363	1457976	961213	1210473	1185732	1273249	1381879	1459131
LEUCINE	1495002	2176481	1125984	1848169	1554739	1209318	1212723	1768791	2416241	2659082	1307363	1227595	1787786	818136	1045092	1551886	2649023	1709962	1056341	935679	1080578	817506	1398453	1378615	966095	1812934	1310793	2673980	2313259	1303209	766621	1639035	1072521	2260308	1326712	1128589	1445522	827028	995754	1594022	1206218	1074721	1693174	1262781	959685	1357810	1489952	1288295	1172370	2242170	1488982	1157182	1149269	1542790	1790415
L-GLUTAMIC AC.D N-METHYL-D-ASPARTIC AC.D O-ACETYL-L-SERINE;O-Acetyl-L-Serine	16800000	20800000	13700000	23000000	21500000	8518038	10300000	34800000	14900000	23500000	25000000	10900000	8351201	10600000	21800000	5106908	15300000	8767780	6206232	7159240	12100000	21300000	14000000	11200000	7301955	18600000	10300000	14400000	14100000	20300000	5004378	13100000	11800000	13900000	12300000	8788825	14200000	11300000	5366965	4324577	6957509	15100000	8190522	6000241	9418724	11100000	8304341	6409300	20100000	9235379	5802440	6426020	7135242	12900000	12500000
L-GLUTAMINE	33800000	32300000	37200000	33300000	29300000	43300000	36700000	16700000	40200000	48100000	41800000	43900000	41700000	24600000	28100000	37000000	38800000	42800000	30400000	38400000	37900000	24800000	44000000	42600000	41900000	24000000	29400000	52500000	44300000	39000000	50800000	37200000	44600000	48100000	26300000	40200000	32200000	38400000	34600000	49600000	35400000	37500000	43400000	31300000	29700000	40700000	41000000	45700000	40900000	12500000	43200000	47800000	38200000	41600000	25600000
L-HISTIDINE	16900000	14800000	12700000	17000000	13400000	22200000	14100000	10800000	20700000	18500000	14100000	20600000	19400000	13800000	11200000	15800000	16500000	15000000	14400000	17300000	12700000	9470807	21800000	15000000	12700000	9253427	17000000	23600000	26500000	15200000	12800000	16500000	18700000	17400000	15600000	14700000	17300000	14800000	15700000	20000000	18600000	18000000	17700000	14700000	10400000	14200000	16700000	19600000	19200000	7825602	14100000	13600000	14500000	27000000	13200000
Linoleic Acid (18:2)	779483	430732	600162	406029	965423	1081971	664424	1482941	834493	228104	347363	1706927	433098	168212	632355	996890	993828	251600	389601	99354	1047401	661897	354893	1183129	80518	5414448	772478	780846	219028	886448	297680	599759	420848	916897	1176346	2339599	607047	274264	1103008	158001	933185	616578	1337821	766317	1392724	1334821	1295543	748684	246679	6032213	1564086	3156518	2456227	2994703	1456166
L-ISOLEUCINE	913292	1393313	718013	1244527	1084333	817591	841559	1170785	1920906	1692357	944882	673068	1222159	426987	697291	1070456	1947269	988267	687891	696087	681995	561475	942351	858896	705061	1416934	844901	1813194	1406095	839715	579714	992788	737266	1510775	780048	665335	895370	459116	617986	948202	831448	675380	1148361	833067	608196	929274	770496	726442	650413	1584746	991514	715218	635594	927788	1058724
L-KYNURENINE	1315178	1577410	1209246	1660565	1114729	957154	1154856	1436521	1665437	2499356	1874922	1890411	1315841	1470831	1571430	2651826	2018840	2305353	901646	1387889	2135976	1095154	1839194	2507656	1691424	957075	939226	2177941	1395386	1096570	2320912	1952705	1293888	1365043	1937552	1529397	1621717	782599	1289078	1826350	1617727	1422073	1907711	1600623	973492	1484455	2413370	1540082	1551028	915285	1544533	797295	1345487	840793	1387574
LL-2,6-DIAMINOHEPTANEDIOATE	172064	187219	270838	196341	251307	227573	283990	246100	305988	529595	313563	220781	201434	209882	293723	188888	273796	300259	151521	259183	192774	214110	229912	259709	345067	254885	258542	353947	242146	236216	317680	222468	163583	393236	369043	269093	207573	161908	195633	295148	189695	299527	194894	217183	142974	201174	297194	220825	407305	171170	213679	177803	182584	323702	278669
L-METHIONINE	9423379	11300000	8661482	8982912	8013738	10500000	9324050	9023077	14700000	14700000	7923089	9371359	12600000	7092364	7416904	7556866	16000000	11600000	8517318	9429063	6679355	5475859	10300000	7889872	7192942	10800000	7809871	13600000	14300000	8433267	7130076	10000000	9372097	12000000	7784697	10300000	9974425	8110028	6451338	11700000	7747183	9730486	11200000	8185887	6663844	8796283	7647540	10900000	7848189	9069432	11000000	8800699	9126781	10900000	10900000
L-Phenylalanine-13C6	736747	715888	684193	607677	643453	618974	646640	630569	582321	711469	653274	640858	664748	703693	692859	761311	732768	695017	650567	667182	666512	646732	626974	649340	678266	641209	666117	609019	614814	683309	756930	645810	678173	653571	754115	674290	615088	746268	671602	761984	689379	667904	692368	658354	692395	598940	633604	760550	673994	658123	740678	694616	771020	674363	736376
L-SERINE	1842535	944142	1166360	1498663	806893	1752106	1118269	785749	1513903	1168619	966626	1816675	1379692	585125	965801	1119451	1488304	1063088	1323086	1422684	977409	691536	1012533	1222428	995857	956766	1198698	1717406	1722258	1415547	973325	1808779	1860961	1406393	1501841	1333527	1589999	918451	1193097	1936161	1443419	1225766	1401209	1734862	929766	1156376	1504710	1318704	1570608	674190	1083530	976524	1397111	1483139	1204810
L-TYROSINE	16900000	24100000	11200000	15800000	15200000	9929959	14400000	14200000	20400000	17600000	16200000	10400000	13300000	9603482	14000000	10600000	20500000	16200000	9835196	14100000	13800000	10200000	17500000	12400000	7259607	14600000	8109702	25000000	17800000	12100000	11100000	13100000	14100000	16100000	16400000	11900000	15000000	9855724	8227012	15300000	9000027	12000000	17000000	11600000	10400000	9589983	14400000	17300000	12100000	12000000	15100000	9494228	15000000	14100000	16600000
L-Tyrosine-13C6	407425	440014	397449	361924	358621	331846	369243	342129	394386	393899	389536	359949	404671	424978	418293	399510	419249	394362	343745	410623	403223	324205	405598	347201	323289	403392	387041	343032	395843	349075	404270	375202	343425	355662	414053	357242	313736	407831	373077	426689	338592	352168	407914	336916	390793	318295	367264	429119	392542	373414	378467	335712	401085	389354	374106
L-VALINE	3239223	4609632	2673687	4416426	4079276	2820030	2951618	4027742	4863688	4514147	1710252	3261156	3295536	2172577	2697460	3270622	5151062	3977706	2138091	2487711	3217345	2344164	3413830	3373123	2350525	4837995	4080321	5237568	3902250	2875869	2285482	3416460	3078215	4080660	3121634	2329181	3642263	2012199	2553142	3079540	3454642	2196933	4221492	3840201	2117507	3332421	3205740	2967578	3260462	4721002	3864599	2674302	2314698	3454375	3288255
LysoPC (18:1)	3333174	3590267	3594881	4373697	5216241	7008991	10200000	5447238	5208797	3844011	4300202	14600000	5126740	2009581	1600530	8547887	8928333	5965851	572583	3842942	13300000	3218625	5710200	7637865	4402190	12200000	2176749	9572591	1936961	5790867	4700724	7401314	944857	7073231	8583995	10700000	1959704	5802993	1976441	5175059	8221408	5138090	6411666	8649630	1124059	7043523	15600000	6785570	5273902	5677689	6759568	7044028	3439517	15300000	8651183
LysoPE (16:0)_R1	887108	937897	680566	1190454	1432447	1317371	2012374	1553565	849216	731436	1264714	2820830	1138787	1076123	658659	1826378	2187143	873580	219071	718005	3676649	957691	793463	1131765	627110	2618794	643883	1736356	439794	827212	1138294	1044250	177917	1570441	1579317	2046704	524278	962322	811442	1056639	959064	686629	1125042	1487732	351372	1211802	2535275	1318201	1263352	1197215	851406	1492559	671353	3643771	1458878
LysoPE (16:0)_R2	113833	118260	75082	148859	167236	184838	235084	177804	106869	83152	148442	338356	155587	135032	81565	229701	241620	124851	224112	87240	3779377	112468	103331	144128	72938	371997	90081	220797	80171	95103	135390	142291	189172	201681	227878	268986	70621	143740	97428	126817	116964	103981	148165	207777	43121	144887	323513	153594	151910	170804	132141	176575	84266	3735916	187816
LysoPE (18:0)	988577	1136485	834236	1206433	1043317	1139582	1963378	2053235	773675	775909	1899181	2977413	955597	917097	716997	1240008	1872059	820303	194687	535741	3125343	1036005	867844	1246363	642892	2585024	502046	1691302	457744	1021348	872778	1166914	254197	1681741	1419597	1743224	362127	1067775	544585	892161	899390	870816	946761	1805417	378594	1543884	2327348	1284710	1075591	1296904	917961	1150724	666070	3591962	1660273
LysoPE (18:1)_R1	779179	1055337	801858	864408	1937162	1457288	2228908	1373715	2047004	517567	1404916	1753150	1011500	595635	488893	1751055	3024665	1272005	181961	945400	2629162	895893	1452566	1145270	1217762	4171653	760091	2950350	625905	1502949	1051377	1983733	203468	2195792	1708307	1090188	432927	735793	455610	701618	3098714	1160435	1212101	1354233	188038	1343686	3069509	1264792	701651	1281022	1942197	1300400	655423	5087946	2492295
LysoPE (18:1)_R2	803290	1100218	254730	315368	1930690	330919	2267858	421496	2100280	156602	1423183	1802452	281419	236281	325474	1810902	3120149	352464	60043	201441	2635570	900575	372210	344374	207890	4237458	262626	2980896	326116	1564553	216574	2084800	144112	552402	445990	484962	151531	368008	134681	254128	651696	389457	1255277	1369776	275251	540058	3072966	378601	227669	1292143	2091180	366704	207076	5171483	2551952
LysoPE (20:4)	3443677	9633541	5667000	6862664	3943904	4471554	6916047	10200000	1740815	2738380	10700000	10200000	5407081	4954151	5473299	2680114	4156439	3347471	925404	2755885	11800000	7624573	7269901	6521002	1884700	17800000	5904706	5465288	6706002	5586996	1798775	6392068	3305966	11700000	8306005	7281964	3946037	7767941	1803208	3612633	4366330	5958039	5022596	7696648	5890230	11600000	7898051	7150428	5397154	15800000	6483766	4569963	4290295	16600000	11000000
LysoPE (22:6)	897839	1303176	1350302	1359347	1499725	2195160	2378423	1846156	1327647	824984	981735	2530166	973489	1035895	1451946	2085490	1548733	662544	301951	662352	6249631	1546705	1123690	1565006	596710	4169411	1991894	1671079	1202401	1127462	1042943	1728820	196710	2068103	2310219	4410938	1276768	1718326	753981	791841	1105103	808095	1144094	1384408	1179650	1628921	2549917	1957267	1449392	6597270	1520168	1605978	1664117	3555163	2744360
MALATE;OXALOACETATE+2H-H	13000000	16300000	24000000	11400000	16700000	14400000	18300000	13400000	17200000	16500000	6011770	12900000	7965361	12000000	15900000	15000000	15700000	15200000	10900000	11100000	13600000	12000000	12500000	11900000	14000000	18000000	14400000	16800000	10900000	11300000	13400000	14700000	9486367	18600000	18200000	12700000	14500000	12400000	10800000	12900000	14200000	9188938	18700000	25700000	10900000	14200000	17600000	16200000	16300000	11400000	12600000	12400000	13000000	23000000	11800000
Mannitol;HEXOSE ALCOHOL	304610	338146	1485240	231832	368963	282859	240906	176107	1283892	3974055	807868	239948	208368	270008	248804	457602	7652009	342782	261100	242208	1379580	297719	1045704	353169	1584935	365441	133473	361711	243170	827585	402680	516082	142247	14600000	553233	255887	384225	419088	1592407	624901	941496	455546	355246	282699	1308078	310776	284830	1174047	340536	79166	208303	150483	155552	614940	1961988
Mono-(2-Ethylhexyl) Phthalate Dimer	20000000	16600000	12600000	21800000	21100000	26600000	30800000	25200000	18800000	16300000	19200000	43800000	22200000	14200000	10900000	27300000	30600000	17100000	3639087	16000000	45200000	17200000	19400000	30100000	14100000	40000000	11100000	30500000	9899712	21000000	17400000	26800000	5475460	25800000	29600000	34100000	10200000	22100000	12000000	21000000	21600000	17000000	21400000	29800000	5925207	22900000	42300000	27500000	21900000	22700000	18000000	25200000	17200000	48000000	32900000
Monoethyl phthalate (mEP)	210347	108847	141487	108334	72232	118089	61171	123976	54001	146812	97613	161874	209473	593988	333640	1942212	200006	86839	32822	48760	29464	2367340	30323	86937	657018	227315	38132	28318	166116	836575	1558052	139299	57588	245907	176930	96888	132251	123271	192476	399933	300067	71745	312194	81341	418056	65645	44957	98919	73714	32673	72883	43111	194174	55835	77332
N-ACETYL-DL-GLUTAMIC ACID	138429	98869	107742	142072	175841	121073	85388	121325	470430	308025	118262	64532	77794	56406	132885	100297	478274	95838	57145	69341	109195	88400	82347	79138	98317	168007	84117	206813	193104	84771	86726	113263	81338	190350	88396	94982	148661	65084	57519	85239	152299	63462	70453	66510	79532	78485	97984	90921	103134	111201	79260	96208	48663	145564	120967
N-ACETYL-DL-SERINE;O-ACETYL-L-SERINE	2676516	3994874	3773287	2345559	2572081	5353387	3599414	3016732	4415465	3636127	590284	2855295	2266512	3254485	2915010	3397246	3940643	3652425	2372516	2806839	3121144	2563869	2722392	3149128	3045878	3143324	3166451	3030064	2173163	2196478	3862275	2638752	2903841	5455581	3040442	2736264	3753388	2844164	3096512	2549080	6027165	3175476	3230747	2518971	3848416	3870343	4081574	3103392	2958683	2841890	2592654	2949223	3127055	2963120	3192658
N-ACETYL-D-MANNOSAMINE	1243417	1919200	1757622	1245243	1938898	1394535	1540974	2330030	1251135	1347706	2446386	1815210	1416687	2387654	2005364	1615585	1679629	1751372	1914527	1709354	1550237	1670414	1749749	1573841	1134774	1261430	1637165	1801103	1912801	2099790	1674908	1182297	1534019	2397705	2019116	1400993	2123057	1119224	1726750	2258584	1661139	1991567	1724019	1237056	1583746	2075842	1608976	1398580	1579557	1495398	1963577	1758213	1445093	1914459	1950834
N-ACETYLGLYCINE	3644308	3683410	9481784	5189512	8581211	7147462	6372047	4163948	4431802	6516565	2538866	7583626	11800000	4437485	3677478	6024258	9629973	6069072	6146380	11400000	5599218	6305391	5645037	5226550	7124041	5869084	16300000	4150710	4936881	4578885	8912925	6850397	4315867	6748588	4898386	14800000	5772380	10800000	15900000	22000000	26000000	7954110	4735695	9862743	14600000	7595396	6455366	4355393	6245407	4633001	4066654	14200000	3704153	6481449	5395963
N-ACETYLNEURAMINATE	1197814	1857340	2066979	1133257	803095	703557	836775	1794523	1089605	942433	3839817	1175846	605177	1219783	4300015	534598	1048800	1171312	747938	982605	1266267	1361616	1473163	851933	803577	1070985	1239604	655421	1462065	935372	832662	1121134	1308230	1576974	694354	1273770	1018737	1062729	1872055	559391	495420	1790004	833894	716445	1083806	1472929	795349	1107726	1113332	831012	693558	494807	832287	804179	919595
N-ACETYLSEROTONIN	959967	1010024	1050971	1014807	1008422	800281	873489	1061713	917177	1025824	789807	940667	1014678	1053946	1037634	1074768	960333	988085	942244	1065878	920325	963925	898432	1106630	858559	965929	848288	871733	934215	977690	993693	947866	1013407	936790	956981	928897	915599	917042	959174	939456	817315	943009	954817	910583	960267	824799	842287	842912	852425	791605	747958	850038	815941	899989	814950
NALPHA-ACETYL-L-LYSINE	639060	631653	789653	759598	798039	629626	705542	957250	1078433	1044164	446633	756411	617051	783330	832017	753795	1081458	726534	787115	660204	620793	704558	705174	710337	625882	619458	710066	730732	796821	502279	886176	721666	516103	703063	732609	638556	816292	709946	888618	587039	983599	616936	584484	593148	645902	691555	882385	683517	1101328	693726	642094	510740	617940	909048	938384
N-BOC-L-Aspartic Acid_R1	39200000	42300000	41700000	38500000	39400000	38800000	39800000	42600000	40400000	44000000	38000000	38200000	41100000	41500000	41600000	42100000	44100000	41600000	40100000	41300000	41600000	35600000	39300000	43800000	42900000	40500000	39600000	37800000	40800000	39000000	42500000	43900000	41200000	39800000	44100000	45900000	38600000	38700000	41100000	42200000	38800000	37700000	40000000	41500000	39700000	38500000	39500000	42300000	40400000	39600000	39900000	42200000	38700000	41200000	36300000
N-BOC-L-Aspartic Acid_R2	4427113	5086813	4839541	4559497	4728880	4578959	4745152	5180355	4716130	5243168	4500314	4624697	5007791	4942187	5069678	5310609	5167940	4993438	4663000	4941550	4967173	4271486	4743554	5331178	5133404	5083159	4681267	4423827	4763856	4719106	5164221	5490373	5012916	4792573	5170624	5450869	4554462	4552687	4965900	5247747	4822464	4501834	4940966	4782994	4961599	4500518	4636853	5097018	4808995	4743718	4843742	5158495	4424850	5078260	4407629
N-BOC-L-tert-Leucine_R1	93300000	98900000	97200000	95100000	98200000	93600000	98500000	98700000	95100000	96900000	91000000	91600000	95100000	98100000	96600000	105000000	99600000	93600000	92400000	98000000	97000000	93900000	94300000	94600000	98400000	97400000	93600000	92600000	94200000	96500000	96200000	99500000	93600000	97900000	97700000	96000000	94600000	95800000	98100000	100000000	96900000	94700000	99700000	97900000	107000000	98600000	98300000	101000000	98300000	101000000	99100000	98100000	95100000	95700000	100000000
N-BOC-L-tert-Leucine_R2	71200000	74200000	74800000	71000000	73800000	71800000	74100000	72600000	72500000	74500000	68800000	70100000	72000000	75000000	73600000	76400000	73200000	69900000	70600000	73500000	73600000	70000000	72200000	70700000	73400000	72000000	70000000	69900000	72200000	71700000	73500000	71900000	69600000	73500000	74100000	72600000	72300000	72500000	72700000	74100000	71900000	72300000	74100000	73900000	75500000	72500000	74300000	75300000	74100000	74400000	72400000	72300000	71000000	72000000	74400000
N-BOC-L-Tryptophan_R1	45500000	43100000	46700000	32700000	32900000	38500000	44700000	35600000	27900000	36500000	36700000	42200000	43700000	38400000	40300000	43600000	31700000	33700000	43200000	36400000	39100000	37600000	38200000	41000000	36300000	41600000	33100000	34300000	34500000	44600000	38900000	36500000	43500000	43000000	39400000	39600000	41400000	40700000	36200000	41600000	32800000	34100000	40900000	35000000	40500000	39000000	42300000	40200000	39600000	40700000	31900000	43100000	45100000	39800000	38500000
N-BOC-L-Tryptophan_R2	31900000	29900000	32200000	22700000	23000000	26000000	30800000	24000000	19000000	24600000	24700000	28500000	31300000	25700000	28100000	31800000	21700000	23200000	29200000	25000000	26100000	26000000	26000000	28500000	24500000	28700000	23000000	22700000	23400000	31300000	25900000	26400000	31100000	29100000	27500000	27000000	28500000	28000000	24300000	29500000	23000000	23000000	28400000	24500000	29600000	26600000	28900000	27500000	27500000	28600000	22900000	29700000	31000000	27600000	25900000
N-FORMYLGLYCINE	412764	583778	614749	532387	593569	587077	633307	560091	616481	635666	221202	845533	751968	723398	689840	587400	648771	844649	599158	705639	876484	715335	678994	779443	692556	831151	899751	898785	1157377	1113353	872978	453256	475760	429496	754559	402835	474792	488286	591848	519337	511185	534126	602786	466025	606034	567541	615455	562899	522810	477789	456064	620092	423490	501679	621146
N-formyl-L-methionine	549161	571050	637930	647387	738256	779092	634221	684245	844369	757433	608292	656854	579969	610121	647050	790710	926075	796710	565404	510262	668700	458591	593233	876443	794042	715967	586146	566750	657389	399748	765717	777715	464761	592000	741268	714213	1052490	618657	691407	775602	1163474	738077	511033	492242	853360	708673	678556	665896	598874	621867	713365	624680	542224	718929	819716
N-METHYL-L-GLUTAMATE;ALPHA-AMINOADIPATE;L-2-Aminoadipic Acid_R1	867099	856938	719493	689588	853199	726579	621671	928655	687187	1361665	923293	1038932	991569	690662	757089	688142	699822	994925	571596	662662	851017	657869	718752	1066845	983917	941564	811836	1016211	1406453	1302650	895915	1115714	817626	780861	1038782	926200	916601	729739	645591	1145469	745557	929220	1002368	777503	549526	867366	1115860	934822	826507	820412	891275	1280646	888315	1356911	850030
N-METHYL-L-GLUTAMATE;ALPHA-AMINOADIPATE;L-2-Aminoadipic Acid_R2	856274	220848	741401	185408	882870	163627	129063	126084	764201	1385169	930233	151917	1014470	705735	107288	125737	729410	163808	597742	668213	136519	91968	734699	1109895	1056317	205975	833944	224513	1473331	1278008	908329	1141297	159525	198243	1116386	953054	200933	756728	115553	115131	135511	937487	161950	153523	570984	159456	1149188	115584	851776	233478	144387	89695	108333	123318	905113
Pantothenic Acid	2025403	1502850	1470257	6333715	2610229	1513318	1730276	2138193	5576484	5872469	1433416	3943646	1358323	832138	6297526	1530258	2392553	2519828	955172	1121844	2541875	912056	1503514	2225940	1069464	1895792	1894984	2039539	1570027	1303097	3858347	1624092	1142018	1204198	1816987	8713656	1331632	950282	1280154	1076503	1971938	1627673	1078637	1854792	2396308	1227477	1810405	1196579	1077395	2370659	1172141	1253871	1018465	1880584	1506887
PHOSPHOCHOLINE	18200000	18200000	17900000	18400000	22100000	18600000	20200000	30300000	17400000	16700000	17000000	17600000	18700000	22000000	19300000	16300000	17900000	19200000	19800000	17800000	19100000	22300000	15900000	19200000	18500000	28000000	18000000	16000000	16500000	18900000	13500000	20300000	17900000	17100000	25500000	18400000	20900000	16000000	18400000	16100000	15800000	17600000	17900000	17200000	17700000	17500000	19500000	16500000	18300000	42700000	17000000	16800000	17700000	18200000	21100000
Plasmenyl-LysoPE (P-18:1)	66409	38920	59769	41752	23987	44794	58295	58772	32781	16547	65733	107304	22365	26962	27915	9088	63291	24996	4082	7395	182331	16995	41900	30992	17923	62944	31569	62848	20406	60935	21300	49189	6480	68126	55066	69206	19969	39454	5500	22597	17907	18364	28535	59248	8089	43087	78322	39369	21497	85438	34541	10306	20887	80279	58950
PYRIDOXAL	34940	27632	18976	535551	32135	28428	44544	16931	53818	59580	16835	32835	20056	19192	89317	33739	43396	29138	18175	29295	19136	26034	23138	50923	15900	28555	50169	39945	48070	11139	33980	67568	23337	51487	33280	55719	78196	21619	13026	73622	32698	33734	46114	52053	20219	12836	76690	15779	49061	22495	48623	43076	26078	77096	26260
PYRIDOXAMINE	25620	56733	174798	53487	16692	30169	34253	93764	188735	49638	177298	103314	115624	92748	37279	14257	139482	37631	23458	14904	119624	167029	87208	171201	161128	20795	42265	31670	13802	16222	13703	18622	21246	160757	18241	150662	50236	142656	22458	26132	18931	12942	154816	73314	96103	97432	67489	90172	73579	157173	72837	83026	45548	49404	69894
Pyruvate	16700000	24500000	21800000	19100000	51700000	31900000	12700000	35200000	15400000	6228200	9390461	22200000	10300000	19300000	29300000	27000000	16400000	19500000	15300000	18900000	25900000	57300000	17200000	11300000	17600000	42600000	9830086	13000000	10100000	25400000	9827463	36400000	11200000	16200000	37300000	6517015	27800000	32600000	7953541	8241799	22600000	8464944	23600000	27400000	13200000	12000000	14700000	17100000	14600000	7402373	6097463	14100000	9835561	12200000	29900000
Salicylic Acid-D4	16900000	18800000	18000000	17700000	16100000	18200000	18400000	18800000	13500000	18500000	17900000	18600000	18600000	18800000	18300000	19300000	18900000	18400000	18500000	18000000	17700000	18200000	18100000	18200000	15800000	18700000	17800000	18300000	18600000	17100000	19100000	18800000	18900000	18500000	19100000	18500000	17600000	18500000	18500000	18800000	17100000	16500000	19100000	18200000	19600000	18200000	19400000	16100000	18800000	18400000	18200000	19200000	18600000	18700000	19200000
SARCOSINE/BETA-ALANINE	918224	965333	1508159	469285	713100	482332	474644	651374	470150	521906	736984	460875	726635	856818	555999	407013	955982	360596	447520	569590	999545	619720	442667	323974	376540	724956	1144197	902671	1279365	337824	716634	463992	553556	623512	702302	828886	1483757	1196894	398043	1208669	445861	514665	589113	1269668	580771	486166	372060	528597	562274	1181654	785527	251444	319369	823375	1210393
S-CARBOXYMETHYL-L-CYSTEINE	68407	133771	75575	112471	74570	80247	213832	81161	93285	157862	33402	58268	45676	70575	72664	78960	114291	99885	68598	75284	86169	51137	94164	94487	83186	110770	93924	91771	98730	97688	117651	116971	99330	144808	101065	138600	122364	106816	67463	90164	71320	164319	122835	119155	80741	105759	87637	85484	98778	79146	103333	98654	73246	126678	84213
Sphingosine-1-phosphate	262899	511331	248167	296535	193524	331447	489161	877050	156870	116527	786741	877093	172493	410504	314262	122618	268727	193196	52434	103504	1068792	311322	458663	316088	126386	710297	270781	311186	198111	459101	99984	495534	95138	585676	843298	535645	185714	362081	96634	216305	154981	230224	278472	467107	236472	574611	633818	488725	247316	333648	249733	145339	185986	1106337	770234
SUCCINATE	4999144	6842708	5958780	6480899	5125524	4461772	6324523	7601562	5244181	6771173	7477420	5934797	3999550	4940901	4987828	4755168	7337534	6507040	4311532	5597281	5590841	3810093	5928482	5081108	7011788	5278995	7208846	5063448	6943030	5479429	9627938	5135921	4281359	7162824	6575393	7004112	5422081	4275509	6307306	7095000	3658120	4557561	5244469	6100448	7348275	6256483	6936019	5827727	7553785	5532146	6828245	7273070	6067335	8972351	7037391
Succinic-2,2,3,3-D4 Acid	6958096	8204440	6853196	6916339	7438044	6605007	7181700	7666620	8421375	8531277	6902029	6854920	7752583	7217102	6730896	7443095	8326805	7913187	7547353	7270307	7167960	5801832	7388868	8284586	7466695	7932992	7258738	6907921	8221955	6881799	7568255	8298664	7075338	7726214	8368547	8310179	6550259	6475399	7223545	7336382	7463667	6763606	7559604	8358728	6914456	6942970	7597310	7793730	7117728	7189836	7533049	7493666	6686045	7865481	6522142
Sulfoacetaldehyde	147500	355025	254414	255231	228749	370298	415210	305786	243869	266390	222725	241976	309666	221426	286697	211516	176480	233328	353714	349488	259602	385467	289004	196081	296581	370305	329938	289286	266511	211024	171526	266643	246158	283144	287244	258950	254896	317506	239159	252663	278608	250410	298279	225495	412129	349540	286810	297728	335773	149027	294291	346478	363708	237027	306629
TARTARIC ACID	142430	196699	208531	239451	146535	210966	2060087	161087	565016	413450	173595	171704	170435	230532	250495	115842	490792	160076	133784	165005	144910	166104	4565566	167995	424012	148878	131702	924064	12100000	127264	159801	6285548	120257	166105	227181	135059	180474	92667	119768	149396	142102	120800	224433	235893	155559	113922	148009	137056	170881	172738	143488	233061	112600	427159	941168
TAURINE	22800000	42900000	26100000	43800000	15700000	23700000	20400000	42800000	22400000	17400000	62600000	31300000	14200000	26700000	32600000	6346608	26400000	23000000	13000000	13600000	32300000	23300000	36100000	18900000	21200000	22700000	31100000	27900000	27700000	27700000	10300000	20400000	26100000	46800000	16000000	22400000	23400000	27900000	12000000	14900000	8468110	33700000	19200000	21700000	30100000	45200000	25700000	18400000	30000000	18600000	18100000	4108533	9639314	28900000	23600000
Taurocholic acid (TCA)	108480	443401	267693	356392	239265	1824343	88998	427117	273448	131446	1261116	42532	494461	1585385	209150	1430919	444651	72036	1637451	363008	1149973	105005	397597	56858	311057	1055202	177150	858645	138560	55429	1852731	273431	52529	56928	1105623	33354	94324	131276	112167	55057	514740	15406	138306	493232	129012	135873	85088	150152	169053	993416	59040	25342	65316	717440	993365
Taurodeoxycholic Acid (T-DCA)	196627	596329	649456	835295	529374	2611452	287108	487080	299273	299599	2365857	188314	2042904	1893232	365612	2346909	1085213	156710	3803513	791119	1670448	244293	1369570	237554	909104	941088	264367	1620847	309643	185457	597187	258204	94394	317911	3212501	106284	453114	529416	201248	203489	790030	25710	148052	1532870	256514	562969	223528	651849	333340	1123421	108087	79237	170194	2270038	1700039
Tauroursodeoxycholic acid (T-UDCA)	40614	128110	26003	29936	22239	289143	7344	87743	28788	33556	130911	21711	94794	347067	34931	944957	197854	16012	62175	30132	59723	20929	149167	45738	88736	51235	20567	158390	34709	5532	32038	60100	4135	14396	54596	15001	35937	39116	95429	22029	87022	22132	16268	83675	26929	18642	8592	21495	22980	50193	6050	19204	5417	118064	107264
THREONINE/HOMOSERINE	21400000	9026112	8362699	15200000	7890136	11900000	6583016	13500000	12600000	12200000	9400115	16100000	10200000	9036784	4629580	5267820	9842407	8264797	8785907	13200000	6643567	3694987	8696342	8571663	7210196	5412875	8411127	14100000	15900000	22400000	17500000	13000000	14000000	10600000	17800000	7811765	25900000	4229289	8675289	17600000	7086711	5291521	11500000	9106732	2702492	6675626	8726317	22100000	12400000	4162131	8259816	7177943	9568681	11700000	6398882
Tryptophan	63900000	79700000	54600000	84000000	52500000	61700000	74500000	66300000	97600000	92500000	67500000	85100000	92500000	62700000	45600000	68800000	85000000	97700000	57000000	76400000	59100000	41900000	64000000	74800000	50400000	62800000	62600000	103000000	75200000	66900000	70700000	70000000	53100000	70800000	63800000	73100000	57500000	66300000	59200000	79500000	95200000	68100000	83000000	91400000	45900000	82400000	94300000	61500000	70300000	55200000	93300000	68200000	64600000	54900000	76200000
Tryptophan-2,3,3-D3	12300000	13000000	13200000	12000000	12300000	12300000	12100000	12900000	12300000	12800000	12000000	12300000	12900000	12900000	12500000	13200000	12400000	12100000	12700000	12800000	12000000	11500000	12700000	12800000	12400000	12100000	11900000	12300000	12600000	12400000	13000000	12800000	12800000	12600000	13500000	13000000	12400000	13700000	12800000	12500000	13100000	12400000	13200000	12700000	12900000	12200000	12500000	13100000	12400000	11800000	12800000	12900000	12200000	12600000	12700000
Uracil	156155	238160	164954	290360	189545	181378	208495	493396	205994	172875	158560	253860	149674	248973	196924	160157	223344	238284	156477	201145	204295	133344	401069	237211	155201	150694	226968	395033	187616	175147	151614	234403	199812	252372	275747	228233	217406	202149	182867	147649	238213	571285	167751	244920	237990	286224	204902	185220	252497	166280	172116	162137	127908	231858	210526
URATE_R1	196000000	201000000	221000000	202000000	219000000	177000000	198000000	216000000	235000000	206000000	213000000	210000000	217000000	219000000	207000000	225000000	210000000	222000000	175000000	189000000	223000000	206000000	197000000	227000000	206000000	211000000	191000000	204000000	211000000	198000000	215000000	215000000	202000000	199000000	200000000	203000000	227000000	190000000	202000000	216000000	161000000	200000000	209000000	189000000	197000000	207000000	210000000	201000000	233000000	205000000	183000000	200000000	171000000	212000000	217000000
URATE_R2	2596162	2836174	3482128	2587853	4175055	1739546	2441886	4226091	4628476	2902149	3488276	2953041	3278426	3598444	2663432	3956920	3366832	3520010	1930309	2181810	3538043	2904087	2545101	4406493	2847844	3098936	1968587	2913513	3179754	2586024	3196778	3298025	2915824	2814236	3103256	2723694	4100407	2189866	3063667	3229904	1311495	2548045	3084348	2379933	2399277	3067586	2690348	2684663	3986819	2691609	2255552	2700744	1803779	3508348	3345376
UROCANATE	520908	583270	145480	238220	257375	241055	436766	320067	253367	371753	193628	332188	179339	349626	451349	150585	515784	538058	240248	296066	264916	373647	174586	334192	653057	504774	225026	238316	224547	152245	369005	292185	209713	363763	396010	334479	346211	776285	401820	428257	244208	222589	349489	334074	386165	417283	191655	291629	373520	342541	704729	755960	553444	413440	338546
Ursodeoxycholic Acid (UDCA)_R1	1265419	519808	75990	267344	577994	56827	365382	324432	31478	131992	188892	609847	74904	497119	214124	239939	253881	40284	50510	139480	448112	434405	281638	524648	624200	202483	31825	75625	48065	287274	116710	305291	193376	65712	91016	46587	308093	109764	392486	86785	281568	788633	59847	120225	50341	116416	286497	65522	94039	109066	90314	226825	71781	46011	189621
Ursodeoxycholic Acid (UDCA)_R2	1054130	376301	37047	65394	172808	37766	351521	331581	31478	127320	140585	577558	65027	471198	119397	235682	253646	40284	24223	136117	119256	423675	261183	518255	616789	115223	44729	43698	41930	39069	80767	291271	45776	36703	70369	67462	95659	89902	394117	65596	250575	767737	50593	115939	33753	33247	289656	36947	61836	63652	55385	212986	19382	42299	159051
Vanilloylglycine_R1	241000	3418974	90121	16600000	2571755	225630	230156	908088	331813	277949	177581	781146	183621	206412	69293	435849	575378	7651886	82989	1102985	360355	186635	231076	323651	852595	396883	157514	567922	256350	95352	501751	10900000	120554	112675	2850350	229077	246065	49568	176730	3833859	243867	244806	314817	529818	68029	172017	11000000	3280068	280976	65371	128840	84934	57364	458975	212922
Vanilloylglycine_R2	209222	73996	73327	67635	78240	102136	158872	452617	159005	207025	81033	93272	129358	206412	69293	202016	117371	82741	83422	124808	109867	78623	88933	187342	138979	155826	157514	126171	89895	74377	137980	136785	126059	115047	2850350	113551	116502	49568	164834	110163	109334	121957	198431	64940	52446	82713	30327	68508	145954	65371	99371	65340	53392	103886	61581
Xanthurenic Acid	154834	162221	48812	166417	124475	126131	151698	112700	236263	180508	108861	150273	116195	155698	49602	183859	185646	156416	27993	72494	77211	51375	167931	205361	56300	150614	258447	112565	149251	111484	138451	248342	99358	128380	118548	203046	135953	82565	131683	134285	206502	156729	71274	212981	83271	38404	55897	94748	64295	164347	102879	28701	63568	19752	114990
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Retention Index	Moverz Quant	Local ID	PubChem CID	KEGG ID	mass spectrum
2',4'-DIHYDROXYACETOPHENONE	9.40			6990		151.0402
2-deoxy-D-galactose (fructose/glucose)_R1	0.98					163.0611
2-deoxy-D-galactose (fructose/glucose)_R2	1.11					163.0612
2-hydroxyglutarate	1.40			43		147.0300
2-Hydroxyhippuric acid_R1	7.23			10253		194.0459
2-Hydroxyhippuric acid_R2	7.36			10253		194.0459
3-(2-HYDROXYPHENYL)PROPANOATE	8.77			873		165.0557
3-HYDROXY-3-METHYLGLUTARATE	3.20			1662		161.0456
3-Hydroxydecanoic acid	11.29			26612		187.1340
3-HYDROXYKYNURENINE	3.10			89		223.0725
3-METHOXY-4-HYDROXYMANDELATE	5.16			736172		197.0455
3-methyladipic acid	7.85			12292		159.0663
3-SULFINO-L-ALANINE	0.81			1549098		152.0023
3-UREIDOPROPIONATE	1.24			111		131.0462
4-ACETAMIDOBUTANOATE	3.62			18189		144.0666
4-GUANIDINOBUTANOATE	1.54			500		144.0779
4-Hydroxyphenylacetate	8.49			127		151.0402
4-METHYL-2-OXO-PENTANOIC ACID	6.95			70		129.0558
4-oxoproline;5-OXO-L-PROLINE	1.76			1075417405		128.0354
5-AMINOLEVULINIC AC.D 4-HYDROXYPROLINE;trans-4-Hydroxy-L_Proline	0.72					130.0510
5-HYDROXY-L-TRYPTOPHAN	6.87			144		219.0775
6-Hydroxycaproic acid_R1	7.93			14490		131.0714
6-Hydroxycaproic acid_R2	7.63			14490		131.0713
6-PHOSPHOGLUCONIC ACID_R1	0.93			91493		275.0215
6-PHOSPHOGLUCONIC ACID_R2	0.81			91493		275.0220
ADP	1.04			6022		426.0215
ALDOPENTOSE	0.84					149.0456
a-LINOLENIC ACID	15.42			5280934		277.2172
ALLANTOIN	0.80			204		157.0367
ALPHA-HYDROXYISOBUTYRIC ACID	2.25			11671		103.0399
ALPHA-KETOGLUTARIC ACID+2H	0.77			51		147.0300
Arachidonic Acid (20:4)	15.88			444899		303.2330
ASCORBIC ACID	1.18			54670067		175.0246
ASPARAGINE	0.71			6267		131.0462
ASPARTATE	0.80			83887		132.0303
AZELAIC ACID	8.61			2266		187.0975
Billirubin	11.74					583.2561
BOC-L-Tyrosine_R1	10.00					280.1189
BOC-L-Tyrosine_R2	10.00					206.0459
C6H12O6-HEXOSE/KETOSE/INOSITOL	0.71					179.0562
Catechol Sulfate	7.11			3083879		188.9864
Chenodeoxycholic Acid (CDCA);Deoxycholic Acid (DCA)_R1	12.34					391.2854
Chenodeoxycholic Acid (CDCA);Deoxycholic Acid (DCA)_R2	12.32					437.2910
CHOLATE_R1	10.45			221493		407.2803
CHOLATE_R2	10.34			221493		407.2803
Cholic Acid_R1	11.12					453.2861
Cholic Acid_R2	11.13					407.2803
Cholic Acid_R3	11.14					443.2575
CITRAMALATE	2.20			1081		147.0300
CITRATE	1.85			311		191.0198
CITRULLINE	0.78			9750		174.0884
CREATINE	0.89			586		130.0622
Creatine-D3	0.88					133.0811
DECANOATE	11.74			2969		171.1390
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID	0.74					193.0351
Docosahexaenoic Acid (22:6);Docosahexanoic Acid	15.67			445580		327.2330
D-SACCHARIC ACID_R1	0.75			33037		209.0303
D-SACCHARIC ACID_R2	0.87			33037		209.0304
EDTA	0.95			6049		291.0835
Eicosapentaenoic Acid	15.27			446284		301.2173
ERYTHRITOL	0.73			222285		157.0271
FERULATE	8.38			445858		193.0488
Ferulic acid sulfate	8.33			6305574		273.0076
Fumaric Acid	1.97			444972	C00122	115.0036
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE	0.73					195.0510
GLUCOSE/FRUCTOSE_R1	0.73				C00293/C01496	215.0329
GLUCOSE/FRUCTOSE_R2	0.73			5793		217.0297
GLYCERIC ACID	0.81			439194		105.0187
GLYCEROL 2-PHOSPHATE/SN-GLYCEROL 3-PHOSPHATE	0.73					171.0060
GLYCOCHOLATE_R1	9.90			10140		464.3019
GLYCOCHOLATE_R2	9.76			10140		464.3018
Glycocholic Acid (GCA)_R1	10.45					464.3018
Glycocholic Acid (GCA)_R2	10.30					464.3018
Glycodeoxycholic acid (GDCA);Chenodeoxycholyglycine (GCDCA)	11.30					448.3070
GLYCOLATE	0.85			757		75.0082
Glycoursodeoxycholic acid (G-UDCA)	10.62					448.3070
GUANIDINOACETATE	0.77			763		116.0465
Guanosine	6.24			6802		282.0843
HEXANESULFONIC ACID-Sulfate	8.29					79.9565
INDOLE-3-ACETATE	9.12			802		174.0560
INDOXYL SULFATE	7.85			92769		212.0023
ISOCITRIC ACID	1.14			1198		191.0198
Kynurenic Acid	7.72			3845		188.0353
LACTATE	1.19			612		89.0239
LACTATE-dimer	1.19					201.0381
L-ARGININE	0.72			6322		173.1046
L-CARNITINE	0.95			10917		196.0744
L-CYSTEINE	0.77			5862		120.0128
LEUCINE	2.44			857		130.0873
L-GLUTAMIC AC.D N-METHYL-D-ASPARTIC AC.D O-ACETYL-L-SERINE;O-Acetyl-L-Serine	0.76			330322288099478		146.0459
L-GLUTAMINE	0.72			5961		145.0619
L-HISTIDINE	0.69			6274		154.0623
Linoleic Acid (18:2)	16.15			5280450		279.2330
L-ISOLEUCINE	2.18			6306		130.0873
L-KYNURENINE	6.49			161166		207.0775
LL-2,6-DIAMINOHEPTANEDIOATE	0.82			439283		189.0881
L-METHIONINE	1.35			6137		148.0437
L-Phenylalanine-13C6	6.23			71309396		170.0919
L-SERINE	0.69			5951		104.0352
L-TYROSINE	3.30			6057		180.0666
L-Tyrosine-13C6	3.29			12144755		186.0866
L-VALINE	1.09			6287		116.0717
LysoPC (18:1)	13.72					566.3465
LysoPE (16:0)_R1	13.43					452.2786
LysoPE (16:0)_R2	13.25					452.2785
LysoPE (18:0)	14.47					480.3097
LysoPE (18:1)_R1	13.58					478.2941
LysoPE (18:1)_R2	13.47					478.2941
LysoPE (20:4)	12.84					500.2787
LysoPE (22:6)	12.91					524.2784
MALATE;OXALOACETATE+2H-H	1.05			92824		133.0143
Mannitol;HEXOSE ALCOHOL	0.73			62516		181.0718
Mono-(2-Ethylhexyl) Phthalate Dimer	13.59			20393		540.3308
Monoethyl phthalate (mEP)	9.90					193.0506
N-ACETYL-DL-GLUTAMIC ACID	2.14			185		188.0564
N-ACETYL-DL-SERINE;O-ACETYL-L-SERINE	1.06			35229499478		146.0459
N-ACETYL-D-MANNOSAMINE	0.81			439281		256.0595
N-ACETYLGLYCINE	1.16			10972		116.0353
N-ACETYLNEURAMINATE	0.80			439197		308.0990
N-ACETYLSEROTONIN	8.12			903		218.1014
NALPHA-ACETYL-L-LYSINE	1.21			92907		187.1087
N-BOC-L-Aspartic Acid_R1	8.51					232.0826
N-BOC-L-Aspartic Acid_R2	8.51					158.0096
N-BOC-L-tert-Leucine_R1	10.86					156.0666
N-BOC-L-tert-Leucine_R2	10.86					230.1396
N-BOC-L-Tryptophan_R1	11.44					303.1351
N-BOC-L-Tryptophan_R2	11.43					229.0618
N-FORMYLGLYCINE	0.96			75606		102.0195
N-formyl-L-methionine	6.94			439750		176.0386
N-METHYL-L-GLUTAMATE;ALPHA-AMINOADIPATE;L-2-Aminoadipic Acid_R1	0.82					160.0616
N-METHYL-L-GLUTAMATE;ALPHA-AMINOADIPATE;L-2-Aminoadipic Acid_R2	0.95					160.0615
Pantothenic Acid	6.63			6613		218.1034
PHOSPHOCHOLINE	0.73			1014		218.0324
Plasmenyl-LysoPE (P-18:1)	13.87					462.2997
PYRIDOXAL	1.89			1050		166.0510
PYRIDOXAMINE	1.00			1052		203.0562
Pyruvate	1.05			107735		87.0084
Salicylic Acid-D4	9.98			46782907		141.0495
SARCOSINE/BETA-ALANINE	0.88					88.0398
S-CARBOXYMETHYL-L-CYSTEINE	0.78			193653		178.0178
Sphingosine-1-phosphate	12.41			5283560		378.2414
SUCCINATE	2.23			1110		117.0193
Succinic-2,2,3,3-D4 Acid	2.19					121.0443
Sulfoacetaldehyde	0.72			160226		122.9758
TARTARIC ACID	0.83			444305		149.0092
TAURINE	0.70			1123		124.0073
Taurocholic acid (TCA)	10.01					514.2844
Taurodeoxycholic Acid (T-DCA)	10.76					498.2897
Tauroursodeoxycholic acid (T-UDCA)	10.11					498.2895
THREONINE/HOMOSERINE	0.71					118.0510
Tryptophan	7.65			6305		203.0827
Tryptophan-2,3,3-D3	7.64					206.1014
Uracil	1.25			1174		111.0200
URATE_R1	1.73			1175		167.0211
URATE_R2	1.95			1175		167.0207
UROCANATE	1.89			736715		137.0357
Ursodeoxycholic Acid (UDCA)_R1	11.71					437.2910
Ursodeoxycholic Acid (UDCA)_R2	11.53					437.2910
Vanilloylglycine_R1	7.63			3083688		224.0553
Vanilloylglycine_R2	7.82			3083688		224.0558
Xanthurenic Acid	7.48			5699		204.0299
METABOLITES_END
#END