#METABOLOMICS WORKBENCH Metabolomics4_20210625_064116 DATATRACK_ID:2718 STUDY_ID:ST001850 ANALYSIS_ID:AN002997 PROJECT_ID:PR001167
VERSION             	1
CREATED_ON             	June 29, 2021, 5:37 am
#PROJECT
PR:PROJECT_TITLE                 	NonTargeted LC-MS-based metabolomics analysis for both whole cell and
PR:PROJECT_TITLE                 	mitochondria metabolites to gain an insight into the role of Tug1/PGC1 axis on
PR:PROJECT_TITLE                 	metabolite profiles in podocytes
PR:PROJECT_TYPE                  	Biomarker
PR:PROJECT_SUMMARY               	We found that double mutant Tug1-KD/Pgc1-OE rescued the effects of Tug1-KD on
PR:PROJECT_SUMMARY               	basal, maximal, and spare capacity respiration rates in podocytes. Therefore we
PR:PROJECT_SUMMARY               	employed an unbiased LCMS based metabolomics analysis or both whole cell and
PR:PROJECT_SUMMARY               	mitochondria metabolites to gain an insight into the role of Tug1/PGC1 on
PR:PROJECT_SUMMARY               	metabolite profiles in podocytes.
PR:INSTITUTE                     	University of Texas MD Anderson Cancer Center
PR:DEPARTMENT                    	Nephrology
PR:LAST_NAME                     	Danesh
PR:FIRST_NAME                    	Farhad
PR:ADDRESS                       	1515 Holcombe Blvd, Houston, TX77030
PR:EMAIL                         	fdanesh@mdanderson.org
PR:PHONE                         	7135634498
#STUDY
ST:STUDY_TITLE                   	Unbiased LC-MS-based metabolomics analysis for both whole cell and mitochondria
ST:STUDY_TITLE                   	metabolites to gain an insight into the role of Tug1/PGC1 axis on metabolite
ST:STUDY_TITLE                   	profiles in podocytes
ST:STUDY_SUMMARY                 	unbiased LC-MS-based metabolomics analysis for both whole cell and mitochondria
ST:STUDY_SUMMARY                 	metabolites to gain an insight into the role of Tug1/PGC1 axis on metabolite
ST:STUDY_SUMMARY                 	profiles in podocytes
ST:INSTITUTE                     	University of Texas MD Anderson Cancer Center
ST:LAST_NAME                     	Danesh
ST:FIRST_NAME                    	Farhad
ST:ADDRESS                       	1515 Holcombe Blvd, Houston ,TX77030
ST:EMAIL                         	fdanesh@mdanderson.org
ST:PHONE                         	7135634498
ST:NUM_GROUPS                    	3
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#FACTORS
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	PLKO_1_Hilic	Treatment:PLKO	RAW_FILE_NAME=210111_AA_PLKO_1
SUBJECT_SAMPLE_FACTORS           	-	PLKO_2_Hilic	Treatment:PLKO	RAW_FILE_NAME=210111_AA_PLKO_2
SUBJECT_SAMPLE_FACTORS           	-	PLKO_3_Hilic	Treatment:PLKO	RAW_FILE_NAME=210111_AA_PLKO_3
SUBJECT_SAMPLE_FACTORS           	-	Tugl-KD_1_Hilic	Treatment:Tug1-KD	RAW_FILE_NAME=210111_AA_Tugl-KD_1
SUBJECT_SAMPLE_FACTORS           	-	Tugl-KD_2_Hilic	Treatment:Tug1-KD	RAW_FILE_NAME=210111_AA_Tugl-KD_2
SUBJECT_SAMPLE_FACTORS           	-	Tugl-KD_3_Hilic	Treatment:Tug1-KD	RAW_FILE_NAME=210111_AA_Tugl-KD_3
SUBJECT_SAMPLE_FACTORS           	-	Tugl-KD_PGCOE_1_Hilic	Treatment:PGCOE	RAW_FILE_NAME=210111_AA_Tugl-KD_PGCOE_1
SUBJECT_SAMPLE_FACTORS           	-	Tugl-KD_PGCOE_2_Hilic	Treatment:PGCOE	RAW_FILE_NAME=210111_AA_Tugl-KD_PGCOE_2
SUBJECT_SAMPLE_FACTORS           	-	Tugl-KD_PGCOE_3_Hilic	Treatment:PGCOE	RAW_FILE_NAME=210111_AA_Tugl-KD_PGCOE_3
SUBJECT_SAMPLE_FACTORS           	-	PLKO_1_IC	Treatment:PLKO	RAW_FILE_NAME=210111_Cells_PLKO_1
SUBJECT_SAMPLE_FACTORS           	-	PLKO_2_IC	Treatment:PLKO	RAW_FILE_NAME=210111_Cells_PLKO_2
SUBJECT_SAMPLE_FACTORS           	-	PLKO_3_IC	Treatment:PLKO	RAW_FILE_NAME=210111_Cells_PLKO_3
SUBJECT_SAMPLE_FACTORS           	-	Tugl-KD_1_IC	Treatment:Tug1-KD	RAW_FILE_NAME=210111_Cells_Tug1-KD_1
SUBJECT_SAMPLE_FACTORS           	-	Tugl-KD_2_IC	Treatment:Tug1-KD	RAW_FILE_NAME=210111_Cells_Tug1-KD_2
SUBJECT_SAMPLE_FACTORS           	-	Tugl-KD_3_IC	Treatment:Tug1-KD	RAW_FILE_NAME=210111_Cells_Tug1-KD_3
SUBJECT_SAMPLE_FACTORS           	-	Tugl-KD_PGCOE_1_IC	Treatment:PGCOE	RAW_FILE_NAME=210111_Clees_Tug1-KD_PGCOE_1
SUBJECT_SAMPLE_FACTORS           	-	Tugl-KD_PGCOE_2_IC	Treatment:PGCOE	RAW_FILE_NAME=210111_Clees_Tug1-KD_PGCOE_2
SUBJECT_SAMPLE_FACTORS           	-	Tugl-KD_PGCOE_3_IC	Treatment:PGCOE	RAW_FILE_NAME=210111_Clees_Tug1-KD_PGCOE_3
#COLLECTION
CO:COLLECTION_SUMMARY            	Briefly, podocytes were cultured on BD BioCoat Collagen I plates (BD
CO:COLLECTION_SUMMARY            	Biosciences, San Jose, CA) at 33°C in RPMI 1640 complete media with 20 U/ml
CO:COLLECTION_SUMMARY            	mouse recombinant IFN-g (Thermo Fisher, Carlsbad, CA). To induce
CO:COLLECTION_SUMMARY            	differentiation, we cultured podocytes in DMEM (5.5mM glucose and 5% FBS) at
CO:COLLECTION_SUMMARY            	37°C without IFN-g for 10-12 days. To rescue the expression of PGC1-a in stable
CO:COLLECTION_SUMMARY            	Tug1-knockdown CRISPR clone (Tug1-KD)(Long et al., 2016), CMV
CO:COLLECTION_SUMMARY            	enhancer/promoter-driven mouse Pgc1-a cDNA (Addgene, Watertown, MA) was inserted
CO:COLLECTION_SUMMARY            	into vector Zeo-pT-MCS-GFP-T2A-Puro(Long et al., 2020), a modified PiggyBac
CO:COLLECTION_SUMMARY            	transposon system, selected with 1ug/ml puromycin and sorted by GFP, to generate
CO:COLLECTION_SUMMARY            	Tug1-KD/Pgc1-OE. We isolated kidney podocytes by positive selection with
CO:COLLECTION_SUMMARY            	biotin-labelled Kirrel3 and Podocalyxin antibodies (2.5 μg/antibody/mouse, R&D
CO:COLLECTION_SUMMARY            	Systems, Minneapolis, MN) followed by Streptavidin M-280 Dynabeads as previously
CO:COLLECTION_SUMMARY            	described (Badal et al., 2016).
CO:SAMPLE_TYPE                   	Epithelial cells
#TREATMENT
TR:TREATMENT_SUMMARY             	we cultured podocytes in DMEM (5.5mM glucose and 5% FBS) at 37°C without IFN-g
TR:TREATMENT_SUMMARY             	for 10-12 days. To rescue the expression of PGC1-a in stable Tug1-knockdown
TR:TREATMENT_SUMMARY             	CRISPR clone (Tug1-KD)(Long et al., 2016), CMV enhancer/promoter-driven mouse
TR:TREATMENT_SUMMARY             	Pgc1-a cDNA (Addgene, Watertown, MA) was inserted into vector
TR:TREATMENT_SUMMARY             	Zeo-pT-MCS-GFP-T2A-Puro(Long et al., 2020), a modified PiggyBac transposon
TR:TREATMENT_SUMMARY             	system, selected with 1ug/ml puromycin and sorted by GFP, to generate
TR:TREATMENT_SUMMARY             	Tug1-KD/Pgc1-OE.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Metabolites from cell samples (in triplicates) grown on 10cm dishes were
SP:SAMPLEPREP_SUMMARY            	extracted with ice-cold 80% methanol. After centrifugation, extracts in
SP:SAMPLEPREP_SUMMARY            	supernatants were dried by evaporation under nitrogen.
SP:PROCESSING_STORAGE_CONDITIONS 	On ice
SP:EXTRACT_STORAGE               	-80℃
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	ion chromatography (IC)-MS
CH:CHROMATOGRAPHY_TYPE           	Other
CH:INSTRUMENT_NAME               	Thermo Dionex ICS-5000+
CH:COLUMN_NAME                   	Dionex IonPac AS11
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	MD Anderson Metabolomics Core
AN:OPERATOR_NAME                 	Lin Tan
#MS
MS:INSTRUMENT_NAME               	Thermo Fusion Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Data were acquired using a Thermo Orbitrap Fusion Tribrid Mass Spectrometer
MS:MS_COMMENTS                   	under ESI negative ionization mode. Raw data files were imported to Thermo Trace
MS:MS_COMMENTS                   	Finder software for final analysis. The relative abundance of each metabolite
MS:MS_COMMENTS                   	was normalized by DNA concentrations.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	AUC/ngDNA
MS_METABOLITE_DATA_START
Samples	PLKO_1_IC	PLKO_2_IC	PLKO_3_IC	Tugl-KD_1_IC	Tugl-KD_2_IC	Tugl-KD_3_IC	Tugl-KD_PGCOE_1_IC	Tugl-KD_PGCOE_2_IC	Tugl-KD_PGCOE_3_IC
Factors	Treatment:PLKO	Treatment:PLKO	Treatment:PLKO	Treatment:Tug1-KD	Treatment:Tug1-KD	Treatment:Tug1-KD	Treatment:PGCOE	Treatment:PGCOE	Treatment:PGCOE
(2R)-2-Hydroxy-3-(phosphonatooxy)propanoate	1.15e-03	5.55e-04	2.94e-04	7.34e-04	3.25e-04	5.10e-04	3.36e-03	5.75e-04	7.43e-04
2-Aminomuconic acid semialdehyde	1.52e-03	1.06e-03	8.04e-04	2.10e-03	1.55e-03	1.17e-03	1.70e-03	1.09e-03	1.19e-03
2-Hydroxyadipic acid	1.88e-04	1.54e-04	1.17e-04	2.60e-04	2.20e-04	1.86e-04	7.20e-04	4.74e-04	4.64e-04
2-Hydroxybutyric acid	7.07e-05	8.76e-05	6.00e-05	1.05e-04	7.03e-05	6.64e-05	1.07e-04	9.52e-05	5.70e-05
2-Hydroxyglutarate	1.14e-03	9.46e-04	8.60e-04	1.83e-03	1.63e-03	1.38e-03	1.67e-03	1.22e-03	1.26e-03
2-Methylglutaric acid	6.51e-05	1.07e-04	7.90e-05	9.11e-05	8.94e-05	1.23e-04	1.25e-04	1.41e-04	8.45e-05
2-Phospho-D-glyceric acid	1.13e-03	5.51e-04	2.93e-04	7.30e-04	3.24e-04	5.06e-04	3.34e-03	5.61e-04	7.32e-04
2-Propylglutaric acid	5.24e-05	8.32e-05	6.07e-05	6.15e-05	5.31e-05	7.35e-05	7.84e-05	7.94e-05	6.72e-05
3-Dehydro-L-gulonate	4.83e-05	5.83e-05	4.36e-05	4.52e-05	5.14e-05	4.31e-05	7.36e-05	2.44e-05	5.20e-05
3-Hydroxybutyric acid	7.07e-05	8.76e-05	6.00e-05	1.05e-04	7.03e-05	6.64e-05	1.07e-04	9.52e-05	5.70e-05
3-Hydroxymethylglutaric acid	1.86e-04	1.55e-04	1.17e-04	2.60e-04	2.18e-04	1.86e-04	7.20e-04	4.73e-04	4.64e-04
3-Sulfinoalanine	3.96e-04	3.98e-04	2.85e-04	3.68e-04	1.78e-04	2.56e-04	4.35e-04	3.72e-04	2.71e-04
5'-Phosphoribosyl-N-formylglycinamide	2.34e-05	3.21e-05	3.74e-05	9.71e-06	1.26e-05	1.46e-05	2.26e-05	4.42e-05	4.25e-05
5-L-Glutamyl-L-alanine	1.15e-04	1.10e-04	1.25e-04	6.95e-05	4.74e-05	5.62e-05	9.90e-05	7.45e-05	8.05e-05
5-L-Glutamyl-taurine	2.52e-04	1.99e-04	2.67e-04	2.51e-04	1.54e-04	2.87e-04	1.72e-04	2.32e-04	1.69e-04
5-Thymidylic acid	3.07e-05	4.23e-05	3.03e-05	6.97e-05	8.38e-05	7.17e-05	1.10e-04	5.82e-05	9.26e-05
6-Phosphogluconic acid	3.43e-04	3.20e-04	4.02e-04	1.64e-04	2.33e-04	2.33e-04	2.15e-03	1.98e-03	2.71e-03
Acetylcysteine	1.80e-05	6.33e-06	3.56e-06	1.17e-05	6.49e-06	7.86e-06	4.25e-05	6.19e-05	1.91e-05
Adenosine diphosphate ribose	4.48e-04	4.62e-04	5.13e-04	7.88e-04	7.23e-04	6.48e-04	5.93e-04	5.91e-04	6.85e-04
Adenosine monophosphate	1.05e-02	1.38e-02	1.67e-02	1.12e-02	9.06e-03	1.44e-02	1.17e-02	1.68e-02	1.59e-02
Adenosine triphosphate	1.07e-01	9.38e-02	1.10e-01	5.59e-02	3.58e-02	6.50e-02	5.70e-02	7.36e-02	7.38e-02
ADP	3.57e-02	3.79e-02	4.03e-02	2.45e-02	1.78e-02	2.55e-02	2.64e-02	3.26e-02	3.27e-02
ADP-glucose	2.76e-04	2.97e-04	3.47e-04	3.58e-04	4.29e-04	4.66e-04	3.71e-04	4.74e-04	5.59e-04
Alpha-D-Glucose 1,6-bisphosphate	2.22e-03	1.97e-03	1.77e-03	2.47e-03	2.43e-03	2.05e-03	2.22e-03	1.59e-03	2.12e-03
Beta-D-Glucose 6-phosphate	2.08e-03	2.37e-03	2.72e-03	1.19e-03	1.11e-03	1.87e-03	2.38e-03	2.57e-03	3.96e-03
CDP	3.93e-03	4.33e-03	4.44e-03	3.31e-03	2.63e-03	3.46e-03	3.32e-03	3.47e-03	3.76e-03
CDP-Ethanolamine	4.91e-04	5.83e-04	7.08e-04	8.80e-04	7.52e-04	9.57e-04	8.15e-04	6.43e-04	8.94e-04
cis-Aconitic acid	6.61e-04	4.74e-04	3.76e-04	7.03e-04	4.32e-04	3.80e-04	5.67e-04	3.69e-04	3.76e-04
Citric acid	4.15e-02	4.02e-02	3.53e-02	4.58e-02	4.34e-02	3.94e-02	4.34e-02	3.67e-02	4.06e-02
Cysteic acid	2.52e-05	1.64e-05	1.25e-05	2.82e-05	1.56e-05	1.67e-05	3.80e-05	2.27e-05	2.33e-05
Cytidine monophosphate	2.08e-03	3.38e-03	4.30e-03	2.22e-03	2.86e-03	3.10e-03	3.94e-03	3.57e-03	4.75e-03
Cytidine monophosphate N-acetylneuraminic acid	3.37e-04	4.09e-04	6.08e-04	6.57e-04	9.55e-04	9.47e-04	1.49e-03	1.75e-03	2.04e-03
Cytidine triphosphate	9.75e-03	1.05e-02	1.12e-02	6.62e-03	4.88e-03	8.17e-03	6.52e-03	6.74e-03	8.29e-03
D-Erythrose 4-phosphate	1.05e-04	8.92e-05	7.16e-05	1.31e-04	1.05e-04	1.05e-04	9.92e-05	1.15e-04	1.11e-04
D-Fructose 2,6-bisphosphate	2.81e-05	6.23e-05	6.36e-05	3.06e-05	1.63e-04	8.22e-05	7.55e-05	5.18e-05	1.20e-04
D-Glucaric acid	3.53e-05	3.20e-05	2.81e-05	6.24e-05	5.39e-05	5.23e-05	8.40e-05	6.84e-05	6.27e-05
D-Glucose	8.18e-03	1.09e-02	1.47e-02	1.03e-02	1.07e-02	1.26e-02	1.56e-02	1.12e-02	1.45e-02
D-Glucuronic acid 1-phosphate	1.07e-04	1.07e-04	1.09e-04	9.10e-05	8.15e-05	7.85e-05	1.56e-04	1.41e-04	1.45e-04
D-Mannose 1-phosphate	2.39e-04	2.92e-04	3.06e-04	3.28e-04	3.17e-04	3.28e-04	2.89e-04	2.09e-04	2.97e-04
D-Ribose 5-phosphate	2.21e-04	2.28e-04	1.87e-04	1.95e-04	1.59e-04	2.10e-04	5.59e-04	5.26e-04	5.50e-04
D-Sedoheptulose 7-phosphate	1.24e-03	1.57e-03	1.40e-03	8.61e-04	7.01e-04	1.06e-03	2.41e-03	2.63e-03	3.25e-03
dADP	3.76e-05	3.80e-05	4.50e-05	1.88e-05	1.11e-05	2.65e-05	7.84e-05	7.84e-05	8.93e-05
dCDP	8.09e-05	8.28e-05	8.78e-05	1.00e-04	9.49e-05	1.01e-04	7.67e-05	6.84e-05	8.00e-05
dCMP	1.76e-05	2.26e-05	2.68e-05	3.59e-05	4.57e-05	4.74e-05	1.72e-05	2.46e-05	2.27e-05
dCTP	1.43e-04	1.70e-04	2.02e-04	1.61e-04	1.88e-04	1.88e-04	1.13e-04	1.05e-04	1.44e-04
dGTP	1.07e-01	9.38e-02	1.10e-01	5.59e-02	3.58e-02	6.50e-02	5.70e-02	7.36e-02	7.38e-02
dTDP	4.83e-05	3.93e-05	3.67e-05	2.25e-05	1.64e-05	2.12e-05	4.90e-05	5.49e-05	4.87e-05
dUMP	9.16e-06	4.10e-05	1.17e-05	6.09e-05	1.22e-04	9.09e-05	2.05e-05	1.69e-05	1.59e-05
Fructose 1-phosphate	1.85e-03	1.44e-03	1.32e-03	1.65e-03	1.29e-03	1.70e-03	1.14e-03	1.15e-03	1.07e-03
Fructose 1,6-bisphosphate	2.94e-04	2.32e-04	1.93e-04	1.07e-04	5.18e-05	1.17e-04	1.59e-04	2.78e-04	1.58e-04
Fructose 6-phosphate	1.27e-03	1.33e-03	1.52e-03	6.26e-04	4.79e-04	1.22e-03	1.65e-03	2.11e-03	2.80e-03
Fumaric acid	2.49e-03	2.59e-03	1.86e-03	2.31e-03	2.11e-03	1.67e-03	2.30e-03	1.57e-03	2.02e-03
Galactaric acid	3.53e-05	3.20e-05	2.81e-05	6.22e-05	5.33e-05	5.21e-05	8.40e-05	6.82e-05	6.27e-05
Galactose 1-phosphate	1.73e-03	2.17e-03	2.08e-03	1.46e-03	1.55e-03	1.91e-03	1.67e-03	1.17e-03	1.51e-03
Galacturonic acid	2.98e-05	3.69e-05	3.18e-05	3.27e-05	3.54e-05	3.04e-05	6.17e-05	1.81e-05	4.13e-05
Gamma Glutamylglutamic acid	9.57e-04	1.21e-03	8.66e-04	2.33e-03	2.81e-03	2.42e-03	2.78e-03	1.34e-03	2.09e-03
Glucaric acid	3.53e-05	3.20e-05	2.81e-05	6.22e-05	5.37e-05	5.23e-05	8.40e-05	6.84e-05	6.27e-05
Gluconic acid	9.05e-03	7.92e-03	8.23e-03	1.47e-02	1.21e-02	1.33e-02	1.20e-02	1.04e-02	1.07e-02
Glucose 1-phosphate	1.49e-03	1.76e-03	2.02e-03	1.79e-03	1.24e-03	2.03e-03	1.53e-03	9.88e-04	1.43e-03
Glutaric acid	9.69e-05	1.03e-04	8.97e-05	1.09e-04	1.19e-04	1.10e-04	1.61e-04	1.31e-04	1.38e-04
Glutathione	2.70e-02	2.94e-02	2.61e-02	1.59e-02	1.27e-02	1.26e-02	1.75e-02	1.47e-02	1.51e-02
Glycerol 3-phosphate	8.47e-03	1.31e-02	9.69e-03	4.20e-03	4.66e-03	4.17e-03	1.26e-02	5.17e-03	1.06e-02
Glycerylphosphorylethanolamine	6.02e-03	8.35e-03	8.31e-03	1.08e-02	1.02e-02	1.01e-02	1.07e-02	8.07e-03	9.98e-03
Guanosine diphosphate	6.57e-03	6.68e-03	6.83e-03	4.75e-03	4.33e-03	5.19e-03	5.49e-03	5.46e-03	6.10e-03
Guanosine diphosphate mannose	3.61e-04	4.57e-04	5.31e-04	4.74e-04	5.66e-04	6.91e-04	3.61e-04	7.00e-04	6.51e-04
Guanosine monophosphate	2.59e-03	5.24e-03	7.84e-03	2.86e-03	4.96e-03	5.78e-03	4.56e-03	6.80e-03	6.94e-03
Guanosine triphosphate	7.21e-03	7.51e-03	7.31e-03	5.09e-03	4.02e-03	5.00e-03	6.09e-03	4.76e-03	6.69e-03
Homocysteinesulfinic acid	1.17e-03	9.43e-04	7.09e-04	1.05e-03	7.05e-04	7.61e-04	2.85e-03	2.73e-03	1.86e-03
Hydroxypropanedioic acid	5.95e-05	5.29e-05	4.52e-05	6.01e-05	5.22e-05	4.09e-05	7.38e-05	3.99e-05	4.33e-05
Inosine	4.38e-03	5.99e-03	3.81e-03	1.92e-02	2.77e-02	1.84e-02	1.42e-02	4.29e-03	1.12e-02
Inosinic acid	1.15e-04	9.39e-05	1.30e-04	4.26e-05	2.93e-05	3.27e-05	8.86e-05	1.71e-04	1.20e-04
Isocitric acid	2.44e-03	2.13e-03	1.77e-03	2.45e-03	1.98e-03	1.67e-03	2.22e-03	1.76e-03	1.68e-03
Ketoleucine	4.21e-03	2.97e-03	2.48e-03	5.11e-03	3.85e-03	3.81e-03	4.98e-03	5.09e-03	3.53e-03
L-4-Hydroxyglutamate semialdehyde	5.96e-04	5.63e-04	6.23e-04	5.20e-04	3.74e-04	4.43e-04	7.83e-04	6.08e-04	6.16e-04
L-Aspartic acid	2.18e-02	2.21e-02	2.08e-02	2.67e-02	2.40e-02	2.20e-02	2.76e-02	1.76e-02	2.25e-02
L-beta-aspartyl-L-glutamic acid	4.83e-05	5.34e-05	6.02e-05	3.28e-05	4.16e-05	4.07e-05	6.47e-05	5.92e-05	6.40e-05
L-Glutamic acid	1.13e-01	1.26e-01	1.10e-01	1.42e-01	1.40e-01	1.24e-01	1.57e-01	1.16e-01	1.33e-01
L-Lactic acid	4.86e-02	3.22e-02	4.12e-02	3.19e-02	2.86e-02	3.43e-02	4.14e-02	6.02e-02	4.10e-02
L-Malic acid	2.32e-02	2.33e-02	2.00e-02	2.04e-02	1.90e-02	1.66e-02	1.82e-02	1.26e-02	1.87e-02
Malonic acid	1.05e-04	8.52e-05	6.78e-05	1.45e-04	1.11e-04	7.58e-05	1.71e-04	8.27e-05	9.24e-05
Mannose 6-phosphate	8.22e-04	1.14e-03	1.49e-03	5.30e-04	4.36e-04	1.24e-03	1.15e-03	1.63e-03	2.65e-03
Mesaconic acid	6.75e-05	4.71e-05	3.02e-05	1.16e-04	8.46e-05	6.78e-05	1.57e-04	1.01e-04	1.02e-04
Methylmalonic acid	6.70e-03	6.24e-03	5.38e-03	6.61e-03	5.41e-03	5.28e-03	8.95e-03	5.60e-03	6.33e-03
N-Acetyl-D-Glucosamine 6-Phosphate	2.64e-05	4.76e-05	4.15e-05	2.14e-05	2.06e-05	2.52e-05	6.31e-05	4.32e-05	7.09e-05
N-Acetyl-glucosamine 1-phosphate	6.32e-05	6.71e-05	7.38e-05	9.91e-05	8.43e-05	9.87e-05	1.91e-04	1.84e-04	1.89e-04
N-Acetyl-L-aspartic acid	3.21e-04	2.89e-04	2.58e-04	2.63e-04	2.61e-04	2.08e-04	4.97e-04	3.50e-04	3.69e-04
N-Acetyl-L-methionine	1.84e-05	1.38e-05	7.55e-06	2.24e-05	9.09e-06	9.63e-06	4.46e-05	2.73e-05	2.02e-05
N-Acetylglutamic acid	1.39e-04	1.04e-04	9.29e-05	9.37e-05	9.25e-05	8.05e-05	2.94e-04	2.69e-04	2.24e-04
N-Acetylleucine	2.46e-05	2.89e-05	1.83e-05	2.93e-05	1.70e-05	2.01e-05	7.09e-05	5.93e-05	4.51e-05
N-Acetylneuraminic acid	1.94e-04	2.28e-04	3.46e-04	6.41e-04	6.94e-04	6.60e-04	1.30e-03	9.48e-04	1.46e-03
N-Formyl-L-methionine	2.38e-05	2.17e-05	1.62e-05	3.06e-05	1.41e-05	2.29e-05	6.69e-05	4.93e-05	4.17e-05
NADH	3.01e-05	7.90e-05	4.55e-05	5.37e-05	1.53e-04	8.10e-05	2.14e-05	1.29e-05	5.59e-05
O-Phosphoethanolamine	2.91e-03	2.91e-03	3.79e-03	1.42e-03	7.04e-04	1.96e-03	7.17e-03	5.34e-03	6.54e-03
Orotic acid	7.87e-05	1.83e-04	6.79e-05	1.18e-04	1.47e-04	9.33e-05	1.76e-04	1.48e-04	2.20e-04
Orotidine	4.41e-04	4.09e-04	3.60e-04	7.00e-04	6.55e-04	5.63e-04	4.98e-04	3.78e-04	4.57e-04
Oxalic acid	5.77e-04	6.67e-04	5.48e-04	6.75e-04	4.63e-04	4.04e-04	8.06e-04	4.59e-04	4.69e-04
Oxoglutaric acid	6.11e-03	5.94e-03	5.76e-03	6.33e-03	2.71e-03	4.60e-03	6.37e-03	6.29e-03	4.23e-03
Pantothenic acid	6.29e-04	5.58e-04	6.78e-04	9.83e-04	1.31e-03	1.16e-03	9.13e-04	1.38e-03	7.91e-04
Phosphocreatine	6.11e-03	4.26e-03	4.62e-03	3.00e-03	1.70e-03	1.69e-03	4.77e-03	5.67e-03	2.38e-03
Phosphoenolpyruvic acid	2.88e-04	1.01e-04	2.21e-05	2.20e-04	8.79e-05	1.49e-04	8.89e-04	3.41e-05	9.52e-05
Phosphoric acid	5.28e-02	6.25e-02	4.87e-02	1.13e-01	1.71e-01	1.08e-01	5.64e-02	5.14e-02	5.94e-02
Phosphoserine	5.53e-04	4.21e-04	3.16e-04	1.57e-04	1.03e-04	1.18e-04	6.14e-04	3.90e-04	3.93e-04
Pyridoxal 5'-phosphate	3.43e-04	5.78e-04	3.50e-04	2.06e-04	3.03e-04	2.27e-04	6.53e-04	4.84e-04	6.14e-04
Pyroglutamic acid	8.67e-02	6.47e-02	6.95e-02	7.86e-02	8.78e-02	9.90e-02	8.15e-02	1.32e-01	7.99e-02
Pyrophosphate	1.48e-02	1.66e-02	1.25e-02	2.93e-02	3.43e-02	2.05e-02	1.85e-02	1.11e-02	1.35e-02
Pyruvic acid	2.72e-03	3.28e-03	2.22e-03	2.17e-03	1.61e-03	1.32e-03	4.00e-03	2.77e-03	2.23e-03
Ribonic acid	3.09e-04	2.78e-04	3.19e-04	5.84e-04	4.50e-04	5.29e-04	4.41e-04	3.62e-04	3.64e-04
Ribose 1-phosphate	1.87e-04	1.42e-04	8.87e-05	5.83e-05	1.66e-04	9.62e-05	3.22e-04	2.25e-04	2.75e-04
Ribose 1,5-bisphosphate	3.44e-04	2.62e-04	2.96e-04	1.86e-04	9.67e-05	1.79e-04	3.49e-04	1.50e-04	1.82e-04
Sedoheptulose 1,7-bisphosphate	7.05e-05	3.12e-05	3.64e-05	1.86e-06	1.27e-06	7.28e-07	7.16e-05	9.99e-05	4.42e-05
Succinic acid	6.67e-03	6.20e-03	5.35e-03	6.56e-03	5.36e-03	5.25e-03	8.85e-03	5.55e-03	6.26e-03
Succinic acid semialdehyde	1.25e-03	1.19e-03	1.14e-03	1.30e-03	5.48e-04	9.26e-04	1.28e-03	1.27e-03	8.38e-04
Sulfate	1.47e-02	1.14e-02	1.14e-02	1.63e-02	2.18e-02	1.66e-02	1.82e-02	2.68e-02	1.42e-02
Taurine	2.66e-02	3.11e-02	3.02e-02	3.54e-02	2.90e-02	3.12e-02	3.99e-02	2.97e-02	3.07e-02
Thiamine pyrophosphate	5.83e-05	5.58e-05	8.53e-05	7.93e-06	8.25e-06	9.78e-06	1.10e-04	1.56e-04	1.28e-04
Threonic acid	9.91e-04	8.46e-04	8.84e-04	1.02e-03	7.90e-04	9.03e-04	8.97e-04	8.08e-04	6.90e-04
UDP-Glucose	2.35e-05	2.84e-05	2.78e-05	4.75e-05	4.22e-05	4.40e-05	2.25e-05	1.33e-05	2.44e-05
Ureidosuccinic acid	2.99e-04	2.49e-04	2.47e-04	3.15e-04	2.25e-04	2.15e-04	4.08e-04	5.69e-04	5.83e-04
Uric acid	3.10e-05	3.29e-05	2.14e-05	3.05e-05	2.20e-05	2.46e-05	9.76e-05	1.03e-04	6.62e-05
Uridine	4.79e-04	9.89e-04	9.76e-04	2.59e-03	3.28e-03	2.86e-03	1.50e-03	4.50e-04	1.61e-03
Uridine 5'-diphosphate	1.18e-02	1.39e-02	1.21e-02	1.09e-02	9.09e-03	1.05e-02	9.84e-03	9.73e-03	1.03e-02
Uridine 5'-monophosphate	3.52e-02	4.34e-02	4.04e-02	3.90e-02	3.87e-02	4.23e-02	2.80e-02	2.50e-02	3.41e-02
Uridine diphosphate-N-acetylgalactosamine	1.44e-02	1.56e-02	1.72e-02	2.15e-02	2.20e-02	2.23e-02	2.17e-02	2.54e-02	2.57e-02
Uridine diphosphate-N-acetylglucosamine	3.26e-02	4.00e-02	4.01e-02	4.74e-02	5.19e-02	5.29e-02	4.82e-02	6.12e-02	6.27e-02
Uridine diphosphate glucose	5.22e-05	5.58e-05	7.26e-05	6.88e-05	8.03e-05	8.52e-05	2.85e-05	3.14e-05	4.73e-05
Uridine triphosphate	3.12e-02	3.37e-02	3.39e-02	2.01e-02	1.93e-02	2.33e-02	2.02e-02	2.12e-02	2.35e-02
Xanthylic acid	2.43e-04	2.14e-04	2.42e-04	2.26e-05	2.43e-05	2.40e-05	1.32e-04	7.26e-05	1.19e-04
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
(2R)-2-Hydroxy-3-(phosphonatooxy)propanoate
2-Aminomuconic acid semialdehyde
2-Hydroxyadipic acid
2-Hydroxybutyric acid
2-Hydroxyglutarate
2-Methylglutaric acid
2-Phospho-D-glyceric acid
2-Propylglutaric acid
3-Dehydro-L-gulonate
3-Hydroxybutyric acid
3-Hydroxymethylglutaric acid
3-Sulfinoalanine
5'-Phosphoribosyl-N-formylglycinamide
5-L-Glutamyl-L-alanine
5-L-Glutamyl-taurine
5-Thymidylic acid
6-Phosphogluconic acid
Acetylcysteine
Adenosine diphosphate ribose
Adenosine monophosphate
Adenosine triphosphate
ADP
ADP-glucose
Alpha-D-Glucose 1,6-bisphosphate
Beta-D-Glucose 6-phosphate
CDP
CDP-Ethanolamine
cis-Aconitic acid
Citric acid
Cysteic acid
Cytidine monophosphate
Cytidine monophosphate N-acetylneuraminic acid
Cytidine triphosphate
D-Erythrose 4-phosphate
D-Fructose 2,6-bisphosphate
D-Glucaric acid
D-Glucose
D-Glucuronic acid 1-phosphate
D-Mannose 1-phosphate
D-Ribose 5-phosphate
D-Sedoheptulose 7-phosphate
dADP
dCDP
dCMP
dCTP
dGTP
dTDP
dUMP
Fructose 1-phosphate
Fructose 1,6-bisphosphate
Fructose 6-phosphate
Fumaric acid
Galactaric acid
Galactose 1-phosphate
Galacturonic acid
Gamma Glutamylglutamic acid
Glucaric acid
Gluconic acid
Glucose 1-phosphate
Glutaric acid
Glutathione
Glycerol 3-phosphate
Glycerylphosphorylethanolamine
Guanosine diphosphate
Guanosine diphosphate mannose
Guanosine monophosphate
Guanosine triphosphate
Homocysteinesulfinic acid
Hydroxypropanedioic acid
Inosine
Inosinic acid
Isocitric acid
Ketoleucine
L-4-Hydroxyglutamate semialdehyde
L-Aspartic acid
L-beta-aspartyl-L-glutamic acid
L-Glutamic acid
L-Lactic acid
L-Malic acid
Malonic acid
Mannose 6-phosphate
Mesaconic acid
Methylmalonic acid
N-Acetyl-D-Glucosamine 6-Phosphate
N-Acetyl-glucosamine 1-phosphate
N-Acetyl-L-aspartic acid
N-Acetyl-L-methionine
N-Acetylglutamic acid
N-Acetylleucine
N-Acetylneuraminic acid
N-Formyl-L-methionine
NADH
O-Phosphoethanolamine
Orotic acid
Orotidine
Oxalic acid
Oxoglutaric acid
Pantothenic acid
Phosphocreatine
Phosphoenolpyruvic acid
Phosphoric acid
Phosphoserine
Pyridoxal 5'-phosphate
Pyroglutamic acid
Pyrophosphate
Pyruvic acid
Ribonic acid
Ribose 1-phosphate
Ribose 1,5-bisphosphate
Sedoheptulose 1,7-bisphosphate
Succinic acid
Succinic acid semialdehyde
Sulfate
Taurine
Thiamine pyrophosphate
Threonic acid
UDP-Glucose
Ureidosuccinic acid
Uric acid
Uridine
Uridine 5'-diphosphate
Uridine 5'-monophosphate
Uridine diphosphate-N-acetylgalactosamine
Uridine diphosphate-N-acetylglucosamine
Uridine diphosphate glucose
Uridine triphosphate
Xanthylic acid
METABOLITES_END
#END