#METABOLOMICS WORKBENCH Mamo_O_20250120_175148 DATATRACK_ID:5549 STUDY_ID:ST003723 ANALYSIS_ID:AN006643 PROJECT_ID:PR002312
VERSION             	1
CREATED_ON             	July 6, 2025, 8:21 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolomic changes in skeletal muscle during starvation and cancer cachexia in
PR:PROJECT_TITLE                 	mice.
PR:PROJECT_SUMMARY               	To better understand the metabolic changes in skeletal muscle during starvation
PR:PROJECT_SUMMARY               	and cancer cachexia, we performed a metabolomic analysis of skeletal muscle
PR:PROJECT_SUMMARY               	(gastrocnemius muscle) from 4-month-old LLC tumor-bearing C57BL/6J male mice,
PR:PROJECT_SUMMARY               	4-month-old C57BL/6J male mice fasted for 48 hours (starved mice), and
PR:PROJECT_SUMMARY               	4-month-old control male mice using CE-TOFMS.
PR:INSTITUTE                     	Kyoto Prefectural University
PR:LAST_NAME                     	Kamei
PR:FIRST_NAME                    	Yasutomi
PR:ADDRESS                       	1-5 Hangi-cho, Shimogamo, Sakyo-ku, Kyoto, Kyoto, 606-8522, Japan
PR:EMAIL                         	oyabu0507@gmail.com
PR:PHONE                         	+81-75-703-5661
#STUDY
ST:STUDY_TITLE                   	Metabolomic analysis of skeletal muscle from fed, starved and tumor-bearing
ST:STUDY_TITLE                   	mice.
ST:STUDY_SUMMARY                 	Improving muscle wasting in cachexia, a complex syndrome of severe muscle
ST:STUDY_SUMMARY                 	wasting associated with diseases such as cancer, is important in reducing
ST:STUDY_SUMMARY                 	resistance to cancer treatment and precocious death. However, the techniques to
ST:STUDY_SUMMARY                 	treat or reverse cancer cachexia have not been identified due to the complexity
ST:STUDY_SUMMARY                 	and opacity of the molecular mechanisms underlying muscle wasting. To better
ST:STUDY_SUMMARY                 	understand the metabolic changes in skeletal muscle during starvation and cancer
ST:STUDY_SUMMARY                 	cachexia, we performed a metabolomic analysis of skeletal muscle (gastrocnemius
ST:STUDY_SUMMARY                 	muscle) from 4-month-old LLC tumor-bearing C57BL/6J male mice, 4-month-old
ST:STUDY_SUMMARY                 	C57BL/6J male mice fasted for 48 hours (starved mice), and 4-month-old control
ST:STUDY_SUMMARY                 	male mice using CE-TOFMS. Our data show that cancer cachexia and starvation
ST:STUDY_SUMMARY                 	induce dynamic metabolomic remodeling of the skeletal muscle, with a particular
ST:STUDY_SUMMARY                 	impact on polyamine metabolism.
ST:INSTITUTE                     	Kyoto Prefectural University
ST:LAST_NAME                     	Kamei
ST:FIRST_NAME                    	Yasutomi
ST:ADDRESS                       	1-5 Hangi-cho, Shimogamo, Sakyo-ku, Kyoto, Kyoto, 606-8522, Japan
ST:EMAIL                         	oyabu0507@gmail.com
ST:PHONE                         	+81-75-703-5661
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	C57BL/6J
SU:AGE_OR_AGE_RANGE              	4-month-old
SU:WEIGHT_OR_WEIGHT_RANGE        	30.65 g, 27.61 g, 27.33 g, and 29.45 g, for control mice (n = 4), 20.32 g, 21.88
SU:WEIGHT_OR_WEIGHT_RANGE        	g, 20.85 g, and 21.01 g for starved mice (n = 4), and 24.63 g, 28.2 g, 25.82 g,
SU:WEIGHT_OR_WEIGHT_RANGE        	27.73 g, and 24.04 g for tumor-bearing mice (n = 5).
SU:GENDER                        	Male
SU:ANIMAL_ANIMAL_SUPPLIER        	CLEA Japan (Tokyo, Japan)
SU:ANIMAL_LIGHT_CYCLE            	12-h light-dark cycle
SU:ANIMAL_FEED                   	CE2
SU:SPECIES_GROUP                 	Mammals
#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           	001	Control-1	Group:Control | Sample source:Gastrocnemius muscle | Genotype:wild-type | Treatment:Control | Time:-	RAW_FILE_NAME(raw data file name_anion)=KPUUB018-1_A_20231129_001_Control-1_d5.mzML; RAW_FILE_NAME(raw data file name_cation)=KPUUB018-1_C_20231203_001_Control-1_d1.mzML
SUBJECT_SAMPLE_FACTORS           	002	Control-2	Group:Control | Sample source:Gastrocnemius muscle | Genotype:wild-type | Treatment:Control | Time:-	RAW_FILE_NAME(raw data file name_anion)=KPUUB018-1_A_20231129_002_Control-2_d5.mzML; RAW_FILE_NAME(raw data file name_cation)=KPUUB018-1_C_20231203_002_Control-2_d1.mzML
SUBJECT_SAMPLE_FACTORS           	003	Control-3	Group:Control | Sample source:Gastrocnemius muscle | Genotype:wild-type | Treatment:Control | Time:-	RAW_FILE_NAME(raw data file name_anion)=KPUUB018-1_A_20231129_003_Control-3_d5.mzML; RAW_FILE_NAME(raw data file name_cation)=KPUUB018-1_C_20231203_003_Control-3_d1.mzML
SUBJECT_SAMPLE_FACTORS           	004	Control-4	Group:Control | Sample source:Gastrocnemius muscle | Genotype:wild-type | Treatment:Control | Time:-	RAW_FILE_NAME(raw data file name_anion)=KPUUB018-1_A_20231129_004_Control-4_d5.mzML; RAW_FILE_NAME(raw data file name_cation)=KPUUB018-1_C_20231203_004_Control-4_d1.mzML
SUBJECT_SAMPLE_FACTORS           	005	48h-Fast-1	Group:48h-Fasting | Sample source:Gastrocnemius muscle | Genotype:wild-type | Treatment:Fasting | Time:48 h	RAW_FILE_NAME(raw data file name_anion)=KPUUB018-1_A_20231129_005_48h-Fast-1_d5.mzML; RAW_FILE_NAME(raw data file name_cation)=KPUUB018-1_C_20231203_005_48h-Fast-1_d1.mzML
SUBJECT_SAMPLE_FACTORS           	006	48h-Fast-2	Group:48h-Fasting | Sample source:Gastrocnemius muscle | Genotype:wild-type | Treatment:Fasting | Time:48 h	RAW_FILE_NAME(raw data file name_anion)=KPUUB018-1_A_20231129_006_48h-Fast-2_d5.mzML; RAW_FILE_NAME(raw data file name_cation)=KPUUB018-1_C_20231203_006_48h-Fast-2_d1.mzML
SUBJECT_SAMPLE_FACTORS           	007	48h-Fast-3	Group:48h-Fasting | Sample source:Gastrocnemius muscle | Genotype:wild-type | Treatment:Fasting | Time:48 h	RAW_FILE_NAME(raw data file name_anion)=KPUUB018-1_A_20231129_007_48h-Fast-3_d5.mzML; RAW_FILE_NAME(raw data file name_cation)=KPUUB018-1_C_20231203_007_48h-Fast-3_d1.mzML
SUBJECT_SAMPLE_FACTORS           	008	48h-Fast-4	Group:48h-Fasting | Sample source:Gastrocnemius muscle | Genotype:wild-type | Treatment:Fasting | Time:48 h	RAW_FILE_NAME(raw data file name_anion)=KPUUB018-1_A_20231129_008_48h-Fast-4_d5.mzML; RAW_FILE_NAME(raw data file name_cation)=KPUUB018-1_C_20231203_008_48h-Fast-4_d1.mzML
SUBJECT_SAMPLE_FACTORS           	009	LLC-1	Group:LLC-cachexia | Sample source:Gastrocnemius muscle | Genotype:wild-type | Treatment:LLC cell s.c. injection | Time:4 weeks	RAW_FILE_NAME(raw data file name_anion)=KPUUB018-1_A_20231129_009_LLC-1_d5.mzML; RAW_FILE_NAME(raw data file name_cation)=KPUUB018-1_C_20231203_009_LLC-1_d1.mzML
SUBJECT_SAMPLE_FACTORS           	010	LLC-2	Group:LLC-cachexia | Sample source:Gastrocnemius muscle | Genotype:wild-type | Treatment:LLC cell s.c. injection | Time:4 weeks	RAW_FILE_NAME(raw data file name_anion)=KPUUB018-1_A_20231129_010_LLC-2_d5.mzML; RAW_FILE_NAME(raw data file name_cation)=KPUUB018-1_C_20231203_010_LLC-2_d1.mzML
SUBJECT_SAMPLE_FACTORS           	011	LLC-3	Group:LLC-cachexia | Sample source:Gastrocnemius muscle | Genotype:wild-type | Treatment:LLC cell s.c. injection | Time:4 weeks	RAW_FILE_NAME(raw data file name_anion)=KPUUB018-1_A_20231129_011_LLC-3_d5.mzML; RAW_FILE_NAME(raw data file name_cation)=KPUUB018-1_C_20231203_011_LLC-3_d1.mzML
SUBJECT_SAMPLE_FACTORS           	012	LLC-4	Group:LLC-cachexia | Sample source:Gastrocnemius muscle | Genotype:wild-type | Treatment:LLC cell s.c. injection | Time:4 weeks	RAW_FILE_NAME(raw data file name_anion)=KPUUB018-1_A_20231129_012_LLC-4_d5.mzML; RAW_FILE_NAME(raw data file name_cation)=KPUUB018-1_C_20231203_012_LLC-4_d1.mzML
SUBJECT_SAMPLE_FACTORS           	013	LLC-5	Group:LLC-cachexia | Sample source:Gastrocnemius muscle | Genotype:wild-type | Treatment:LLC cell s.c. injection | Time:4 weeks	RAW_FILE_NAME(raw data file name_anion)=KPUUB018-1_A_20231129_013_LLC-5_d5.mzML; RAW_FILE_NAME(raw data file name_cation)=KPUUB018-1_C_20231203_013_LLC-5_d1.mzML
#COLLECTION
CO:COLLECTION_SUMMARY            	Gastrocnemius muscles from 4-month-old LLC tumor-bearing C57BL/6J male mice,
CO:COLLECTION_SUMMARY            	4-month-old C57BL/6J male mice fasted for 48 hours (starved mice), and
CO:COLLECTION_SUMMARY            	4-month-old control male mice were collected and snap frozen in liquid nitrogen
CO:COLLECTION_SUMMARY            	(n = 4–5 mice/group).
CO:SAMPLE_TYPE                   	Muscle
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	Tumor-bearing C57BL/6J male mice were generated by subcutaneous implantation of
TR:TREATMENT_SUMMARY             	5 × 106 Lewis lung carcinoma (LLC) cells dissolved in 100 μL PBS into the
TR:TREATMENT_SUMMARY             	lower back of mice at 3 months of age using a two-stage needle under anesthesia.
TR:TREATMENT_SUMMARY             	Mice injected with PBS alone were used as controls. The mice were sacrificed 4
TR:TREATMENT_SUMMARY             	weeks after the injection. For fasting experiments, 4-month-old C57BL/6J male
TR:TREATMENT_SUMMARY             	mice were separated into individual cages and deprived of food for 48 h from 9
TR:TREATMENT_SUMMARY             	a.m. to 9 a.m. Mice were purchased at the same time as the mice used for LLC
TR:TREATMENT_SUMMARY             	cancer cachexia model (fasting was started 2 days before dissection of the
TR:TREATMENT_SUMMARY             	cachexia model mice to match the timing of dissection of the cachexia model mice
TR:TREATMENT_SUMMARY             	with that of the starvation model mice).
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Gastrocnemius muscles and 750 μL of 50% acetonitrile solution (v/v) (internal
SP:SAMPLEPREP_SUMMARY            	standard concentration: 20 μM) were added to the crushing tubes, and the sample
SP:SAMPLEPREP_SUMMARY            	was crushed (3,500 rpm, 60 sec × 2 times) using a crusher under cooling, and
SP:SAMPLEPREP_SUMMARY            	then the same volume of 50% acetonitrile solution (v/v) was further added. After
SP:SAMPLEPREP_SUMMARY            	the tissue was crushed, centrifugation (2,300 × g, 4°C, 5 min) was performed.
SP:SAMPLEPREP_SUMMARY            	After centrifugation, the supernatant was transferred to an ultrafiltration tube
SP:SAMPLEPREP_SUMMARY            	(Ultrafree MC PLHCC, HMT, centrifugal filter unit 5 kDa). This was centrifuged
SP:SAMPLEPREP_SUMMARY            	(9,100 × g, 4°C, 120 min) and subjected to ultrafiltration. The filtrate was
SP:SAMPLEPREP_SUMMARY            	dried and resuspended in Milli-Q water for metabolome analyses at Human
SP:SAMPLEPREP_SUMMARY            	Metabolome Technologies (HMT).
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	The column used has a model number TSP050375 from Polymicro Technologies.
CH:CHROMATOGRAPHY_SUMMARY        	Specifically, this item was purchased and then cut and processed for use.
CH:CHROMATOGRAPHY_TYPE           	CE
CH:INSTRUMENT_NAME               	Agilent 7100 CE
CH:COLUMN_NAME                   	Fused silica capillary i.d. 50 μm x 80 cm
CH:SOLVENT_A                     	Anion Buffer Solution (p/n : I3302-1023)
CH:SOLVENT_B                     	N/A
CH:FLOW_GRADIENT                 	N/A
CH:FLOW_RATE                     	N/A
CH:COLUMN_TEMPERATURE            	N/A
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent 6230 TOF
MS:INSTRUMENT_TYPE               	TOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	CE-TOFMS(Basic) negative(Anion) mode Run buffer: Anion Buffer Solution (p/n :
MS:MS_COMMENTS                   	I3302-1023) Rinse buffer: Anion Buffer Solution (p/n : I3302-1023) Sample
MS:MS_COMMENTS                   	injection: Pressure injection 50 mbar, 10 sec CE voltage: Positive, 30 kV MS
MS:MS_COMMENTS                   	ionization: ESI Negative MS capillary voltage: 3,500 V MS scan range: m/z
MS:MS_COMMENTS                   	50-1,000 Sheath liquid: HMT Sheath Liquid (p/n : H3301-1020)
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	arbitrary unit
MS_METABOLITE_DATA_START
Samples	Control-1	Control-2	Control-3	Control-4	48h-Fast-1	48h-Fast-2	48h-Fast-3	48h-Fast-4	LLC-1	LLC-2	LLC-3	LLC-4	LLC-5										
Factors	Group:Control | Sample source:Gastrocnemius muscle | Genotype:wild-type | Treatment:Control | Time:-	Group:Control | Sample source:Gastrocnemius muscle | Genotype:wild-type | Treatment:Control | Time:-	Group:Control | Sample source:Gastrocnemius muscle | Genotype:wild-type | Treatment:Control | Time:-	Group:Control | Sample source:Gastrocnemius muscle | Genotype:wild-type | Treatment:Control | Time:-	Group:48h-Fasting | Sample source:Gastrocnemius muscle | Genotype:wild-type | Treatment:Fasting | Time:48 h	Group:48h-Fasting | Sample source:Gastrocnemius muscle | Genotype:wild-type | Treatment:Fasting | Time:48 h	Group:48h-Fasting | Sample source:Gastrocnemius muscle | Genotype:wild-type | Treatment:Fasting | Time:48 h	Group:48h-Fasting | Sample source:Gastrocnemius muscle | Genotype:wild-type | Treatment:Fasting | Time:48 h	Group:LLC-cachexia | Sample source:Gastrocnemius muscle | Genotype:wild-type | Treatment:LLC cell s.c. injection | Time:4 weeks	Group:LLC-cachexia | Sample source:Gastrocnemius muscle | Genotype:wild-type | Treatment:LLC cell s.c. injection | Time:4 weeks	Group:LLC-cachexia | Sample source:Gastrocnemius muscle | Genotype:wild-type | Treatment:LLC cell s.c. injection | Time:4 weeks	Group:LLC-cachexia | Sample source:Gastrocnemius muscle | Genotype:wild-type | Treatment:LLC cell s.c. injection | Time:4 weeks	Group:LLC-cachexia | Sample source:Gastrocnemius muscle | Genotype:wild-type | Treatment:LLC cell s.c. injection | Time:4 weeks
Pyruvic acid	N.D.	N.D.	N.D.	N.D.	N.D.	4.3E-03	N.D.	N.D.	N.D.	3.1E-03	3.3E-03	3.8E-03	N.D.										
Lactic acid	3.6E-01	3.2E-01	4.0E-01	4.3E-01	2.2E-01	6.3E-01	3.9E-01	3.4E-01	4.1E-01	4.8E-01	2.9E-01	3.9E-01	2.5E-01										
2-Hydroxybutyric acid	N.D.	N.D.	N.D.	N.D.	4.2E-03	2.7E-03	1.1E-03	4.0E-03	N.D.	N.D.	N.D.	N.D.	N.D.										
3-Hydroxybutyric acid	1.7E-03	1.2E-03	2.2E-03	1.5E-03	9.0E-03	1.2E-02	7.8E-03	8.0E-03	1.9E-03	1.6E-03	1.8E-03	1.7E-03	1.7E-03										
Fumaric acid	2.1E-03	2.4E-03	2.2E-03	1.7E-03	1.3E-03	2.8E-03	1.9E-03	1.8E-03	1.1E-03	1.6E-03	1.6E-03	1.7E-03	N.D.										
2-Oxoisovaleric acid	N.D.	N.D.	N.D.	2.9E-04	3.9E-04	7.1E-04	4.5E-04	3.7E-04	4.2E-04	N.D.	N.D.	N.D.	N.D.										
N-Acetylglycine	N.D.	N.D.	N.D.	N.D.	5.4E-04	N.D.	N.D.	5.1E-04	N.D.	N.D.	N.D.	N.D.	N.D.										
Succinic acid	1.5E-02	1.5E-02	1.1E-02	1.5E-02	4.9E-03	7.2E-03	1.7E-02	1.3E-02	1.2E-02	1.4E-02	1.2E-02	1.1E-02	7.7E-03										
2-Hydroxyisovaleric acid"	2.5E-04	3.2E-04	3.5E-04	3.2E-04	1.5E-03	1.3E-03	9.4E-04	1.2E-03	3.6E-04	3.1E-04	3.1E-04	3.3E-04	3.3E-04										
Isethionic acid	2.4E-04	3.1E-04	2.8E-04	2.0E-04	3.4E-04	3.5E-04	4.2E-04	2.3E-04	4.2E-04	2.7E-04	2.8E-04	2.8E-04	2.5E-04										
Monoethyl phosphate	N.D.	N.D.	1.6E-04	N.D.	N.D.	4.4E-04	N.D.	3.2E-04	2.8E-04	5.2E-04	N.D.	3.8E-04	1.7E-04										
5-Oxoproline	5.7E-04	7.1E-04	7.4E-04	7.1E-04	9.7E-04	6.5E-04	8.0E-04	8.8E-04	9.5E-04	6.1E-04	4.7E-04	6.3E-04	1.9E-03										
2-Oxohexanoic acid"	6.9E-04	N.D.	5.2E-04	N.D.	1.5E-03	3.0E-03	1.3E-03	1.3E-03	1.0E-03	6.8E-04	7.5E-04	8.0E-04	N.D.										
N-Acetyl-β-alanine"	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	1.1E-04	N.D.	N.D.	N.D.	N.D.										
2-Hydroxy-3-methylvaleric acid"	N.D.	N.D.	N.D.	N.D.	3.4E-04	2.5E-04	N.D.	3.3E-04	N.D.	N.D.	N.D.	N.D.	N.D.										
Malic acid	1.4E-02	1.6E-02	1.6E-02	9.8E-03	9.8E-03	2.2E-02	1.3E-02	1.3E-02	8.0E-03	1.1E-02	9.8E-03	1.0E-02	7.1E-03										
Threonic acid	N.D.	4.1E-04	3.4E-04	3.0E-04	3.1E-04	N.D.	3.4E-04	3.4E-04	4.5E-04	N.D.	3.1E-04	3.1E-04	3.8E-04										
m-Toluic acid"	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	5.8E-04	N.D.										
Ethanolamine phosphate	7.2E-04	8.4E-04	6.7E-04	8.6E-04	7.8E-04	7.9E-04	9.2E-04	6.7E-04	7.7E-04	9.3E-04	8.3E-04	9.2E-04	8.0E-04										
N-Ethylmaleimide_+H2O	N.D.	N.D.	N.D.	N.D.	3.9E-04	1.7E-04	1.4E-04	1.9E-04	9.9E-05	N.D.	N.D.	6.1E-05	N.D.										
Octanoic acid"	4.2E-04	4.8E-04	4.6E-04	3.4E-04	3.6E-04	N.D.	3.8E-04	3.9E-04	3.3E-04	3.2E-04	3.1E-04	3.2E-04	3.8E-04										
Isobutyrylglycine"	N.D.	9.2E-05	4.7E-05	7.4E-05	4.2E-04	1.3E-04	2.1E-04	2.1E-04	2.0E-04	N.D.	N.D.	9.1E-05	1.4E-04										
Monomethyl glutaric acid	N.D.	N.D.	N.D.	3.8E-04	N.D.	N.D.	N.D.	N.D.	N.D.	2.9E-04	N.D.	N.D.	N.D.										
Citramalic acid"	1.2E-03	1.1E-03	1.2E-03	1.1E-03	1.7E-03	1.5E-03	2.1E-03	1.4E-03	1.4E-03	1.5E-03	1.9E-03	1.5E-03	1.3E-03										
3-Methylcrotonylglycine	N.D.	N.D.	N.D.	N.D.	1.8E-04	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.										
Pelargonic acid	N.D.	3.1E-04	3.0E-04	3.3E-04	3.0E-04	N.D.	3.1E-04	3.3E-04	2.6E-04	N.D.	N.D.	N.D.	N.D.										
2-Methylbutyrylglycine"	N.D.	4.8E-05	9.0E-05	1.0E-04	3.8E-04	1.6E-04	2.3E-04	1.3E-04	1.7E-04	8.7E-05	N.D.	6.2E-05	1.0E-04										
N-Acetylthreonine	N.D.	N.D.	2.5E-04	1.9E-04	4.4E-04	N.D.	2.8E-04	3.1E-04	2.6E-04	2.3E-04	3.4E-04	3.1E-04	2.3E-04										
3-Hydroxy-3-methylglutaric acid"	N.D.	N.D.	N.D.	N.D.	2.8E-04	N.D.	1.8E-04	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.										
Terephthalic acid	3.1E-04	4.0E-04	3.9E-04	N.D.	3.3E-04	N.D.	3.7E-04	2.6E-04	N.D.	3.1E-04	3.8E-04	3.1E-04	N.D.										
N-Acetyltaurine	1.4E-04	3.2E-04	4.6E-04	2.3E-04	2.0E-04	1.6E-04	N.D.	1.4E-04	2.1E-04	1.8E-04	1.9E-04	9.7E-05	1.5E-04										
Phosphoenolpyruvic acid	1.7E-04	1.5E-04	N.D.	1.8E-04	N.D.	N.D.	1.2E-04	N.D.	1.4E-04	1.1E-04	2.0E-04	1.3E-04	2.2E-04										
Uric acid	1.9E-04	2.7E-04	1.7E-04	2.7E-04	2.9E-04	3.4E-04	4.3E-04	2.7E-04	3.7E-04	2.9E-04	3.6E-04	2.9E-04	4.4E-04										
Dihydroxyacetone phosphate	2.1E-03	2.9E-03	1.8E-03	2.1E-03	1.6E-04	N.D.	6.7E-04	1.1E-03	2.4E-03	2.2E-03	1.0E-03	6.3E-04	1.1E-03										
Glycerol 3-phosphate	1.6E-02	1.5E-02	1.6E-02	1.8E-02	4.8E-03	7.7E-03	1.8E-02	1.4E-02	1.8E-02	1.7E-02	1.7E-02	1.5E-02	1.4E-02										
N-Hexanoylglycine"	N.D.	7.1E-05	7.0E-05	1.6E-04	1.6E-03	4.1E-04	3.7E-04	3.4E-04	2.8E-04	N.D.	6.6E-05	1.3E-04	1.5E-04										
cis-Aconitic acid	6.0E-04	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	5.4E-04	N.D.	N.D.	4.6E-04	5.8E-04										
N-Acetylaspartic acid	3.4E-04	4.1E-04	3.6E-04	2.7E-04	6.0E-04	5.1E-04	3.7E-04	2.6E-04	5.4E-04	3.7E-04	4.4E-04	4.3E-04	5.6E-04										
Ascorbic acid	2.2E-04	1.6E-04	N.D.	5.6E-04	2.6E-04	7.2E-04	2.7E-04	2.1E-04	N.D.	2.1E-04	1.0E-04	N.D.	N.D.										
Glucurone	N.D.	2.6E-04	N.D.	N.D.	1.6E-04	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.										
Hippuric acid	9.1E-05	1.5E-04	2.7E-04	2.0E-04	2.3E-04	1.5E-04	2.9E-04	2.2E-04	5.6E-04	1.3E-04	6.5E-05	2.0E-04	6.9E-04										
Hydroxyphenyllactic acid"	N.D.	1.4E-04	1.2E-04	N.D.	1.4E-04	1.2E-04	N.D.	1.9E-04	1.9E-04	N.D.	2.1E-04	1.3E-04	1.8E-04										
3-Phosphoglyceric acid	5.8E-04	5.8E-04	6.2E-04	4.0E-04	N.D.	N.D.	2.1E-04	2.4E-04	4.5E-04	N.D.	4.4E-04	2.9E-04	7.3E-04										
p-Cresol sulfate	N.D.	N.D.	N.D.	N.D.	1.3E-04	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.										
N-Acetylglutamic acid	N.D.	N.D.	6.0E-05	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	8.4E-05										
Pyrocatechol sulfate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	4.5E-04	N.D.	N.D.	N.D.	N.D.										
Citric acid	7.2E-03	6.7E-03	6.7E-03	5.3E-03	6.7E-03	7.4E-03	4.8E-03	5.8E-03	7.1E-03	4.9E-03	5.1E-03	6.1E-03	8.6E-03										
Quinic acid	1.4E-04	N.D.	2.2E-04	N.D.	N.D.	1.2E-04	1.4E-04	1.7E-04	1.3E-04	N.D.	1.5E-04	1.4E-04	1.8E-04										
N-Formylphenylalanine"	N.D.	7.5E-05	3.8E-05	7.1E-05	2.8E-04	1.5E-04	1.5E-04	1.4E-04	1.1E-04	N.D.	N.D.	5.8E-05	7.7E-05										
Glucuronic acid"	N.D.	N.D.	N.D.	N.D.	8.5E-05	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.										
Erythrose 4-phosphate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	5.4E-04	N.D.	N.D.	N.D.	N.D.	1.0E-03	6.0E-04										
Lauric acid	7.6E-04	7.6E-04	7.9E-04	6.7E-04	7.6E-04	6.0E-04	6.9E-04	7.2E-04	7.8E-04	5.6E-04	7.1E-04	6.8E-04	7.3E-04										
Cinnamoylglycine	N.D.	5.4E-05	8.1E-05	N.D.	8.5E-05	4.4E-05	N.D.	9.2E-05	1.9E-04	N.D.	N.D.	6.5E-05	9.4E-05										
Phosphocreatine	7.3E-02	6.3E-02	2.8E-02	4.4E-02	7.2E-03	6.5E-04	3.2E-02	8.5E-02	6.7E-02	1.3E-02	7.9E-02	7.0E-02	1.2E-01										
3-Indoxylsulfuric acid	7.3E-05	7.1E-05	1.7E-04	1.0E-04	2.8E-04	9.0E-05	1.9E-04	1.9E-04	2.9E-04	N.D.	N.D.	7.6E-05	1.6E-04										
Pantothenic acid	4.4E-04	4.1E-04	5.6E-04	4.4E-04	8.9E-05	1.5E-04	1.6E-04	8.9E-05	4.1E-04	1.6E-04	4.4E-04	3.0E-04	4.2E-04										
Myristic acid	2.9E-04	4.0E-04	3.1E-04	4.2E-04	3.2E-04	N.D.	4.2E-04	3.9E-04	2.4E-04	3.6E-04	5.1E-04	3.8E-04	3.7E-04										
Ribulose 5-phosphate	2.9E-04	3.0E-04	2.3E-04	4.0E-04	4.2E-04	7.6E-04	2.3E-04	1.9E-04	2.8E-04	3.1E-04	1.7E-04	3.5E-04	3.0E-04										
Glucose 6-phosphate	5.3E-02	3.8E-02	4.3E-02	5.0E-02	3.0E-03	2.9E-03	3.5E-02	5.5E-02	1.1E-01	7.1E-02	4.6E-02	9.8E-02	4.6E-02										
Fructose 6-phosphate	1.3E-02	9.1E-03	1.1E-02	1.2E-02	1.0E-03	1.0E-03	9.0E-03	1.4E-02	2.7E-02	1.7E-02	1.3E-02	2.6E-02	1.1E-02										
Glucose 1-phosphate	2.6E-03	2.0E-03	2.5E-03	2.7E-03	3.3E-04	4.3E-04	2.2E-03	3.2E-03	6.4E-03	4.2E-03	2.8E-03	5.8E-03	2.5E-03										
myo-Inositol 1-phosphate"	7.0E-04	5.3E-04	7.1E-04	6.5E-04	6.1E-04	5.1E-04	6.6E-04	5.7E-04	7.8E-04	7.1E-04	7.5E-04	9.9E-04	8.4E-04										
Sorbitol 6-phosphate	1.4E-04	N.D.	1.8E-04	N.D.	N.D.	7.4E-05	1.5E-04	1.9E-04	2.9E-04	1.8E-04	1.6E-04	3.1E-04	N.D.										
6-Phosphogluconic acid	1.1E-04	1.1E-04	1.8E-04	N.D.	N.D.	N.D.	N.D.	7.6E-05	N.D.	9.4E-05	N.D.	N.D.	N.D.										
Retinoic acid	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	9.7E-05										
N-Acetylglucosamine 6-phosphate	4.9E-05	4.4E-05	6.1E-05	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	4.8E-05	N.D.	N.D.	N.D.										
N-Acetylglucosamine 1-phosphate	3.5E-05	5.5E-05	N.D.	N.D.	7.2E-05	N.D.	N.D.	4.3E-05	5.9E-05	N.D.	N.D.	N.D.	N.D.										
N-Acetylaspartylglutamic acid	1.6E-04	4.0E-04	5.1E-04	1.9E-04	1.1E-03	1.0E-03	7.8E-04	7.4E-04	8.7E-04	7.5E-04	5.5E-04	8.8E-04	9.3E-04										
N-Acetylneuraminic acid	7.5E-05	N.D.	4.9E-05	N.D.	6.7E-05	7.9E-05	8.0E-05	N.D.	8.5E-05	N.D.	3.4E-05	7.7E-05	1.1E-04										
CMP	N.D.	N.D.	N.D.	N.D.	N.D.	6.6E-04	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.										
UMP	5.6E-05	8.6E-05	1.8E-04	7.9E-05	1.6E-04	2.1E-03	N.D.	N.D.	N.D.	1.4E-04	N.D.	1.4E-04	N.D.										
N-Glycolylneuraminic acid	1.0E-04	1.2E-04	6.9E-05	8.7E-05	1.5E-04	2.0E-04	2.2E-04	1.6E-04	1.9E-04	2.2E-04	1.6E-04	1.7E-04	9.7E-05										
"Fructose 1,6-diphosphate"	2.2E-02	2.4E-02	3.8E-02	2.0E-02	1.3E-03	N.D.	1.5E-02	4.3E-03	1.8E-02	2.8E-02	2.5E-02	1.6E-02	1.5E-02										
AMP	4.6E-05	1.3E-04	1.6E-04	1.2E-04	1.7E-03	4.3E-03	2.4E-04	7.6E-05	1.2E-04	6.2E-04	N.D.	7.5E-05	6.3E-05										
IMP	1.3E-02	1.2E-02	4.0E-02	2.0E-02	4.3E-02	1.7E-01	1.2E-02	N.D.	8.0E-03	3.3E-02	6.5E-03	3.0E-02	2.3E-03										
Maltobionic acid	2.6E-04	2.0E-04	2.3E-04	2.2E-04	3.5E-04	3.3E-04	2.4E-04	3.1E-04	2.9E-04	2.8E-04	2.6E-04	2.7E-04	2.2E-04										
GMP	7.6E-05	N.D.	6.9E-05	7.4E-05	1.2E-04	8.0E-04	1.0E-04	N.D.	N.D.	9.1E-05	N.D.	8.9E-05	6.8E-05										
CoA_divalent	1.7E-04	2.5E-04	1.5E-04	1.2E-04	1.5E-04	1.1E-04	2.4E-04	9.0E-05	1.6E-04	1.1E-04	1.0E-04	1.4E-04	1.1E-04										
PRPP	2.6E-04	3.4E-04	2.1E-04	4.9E-04	1.9E-04	2.9E-04	5.3E-04	2.8E-04	1.3E-04	2.7E-04	N.D.	3.0E-04	1.9E-04										
FAD_divalent	1.7E-04	1.5E-04	1.0E-04	8.0E-05	6.5E-05	8.0E-05	1.0E-04	7.9E-05	1.0E-04	1.2E-04	9.6E-05	1.2E-04	9.3E-05										
CDP	N.D.	N.D.	N.D.	N.D.	1.5E-04	2.5E-04	N.D.	N.D.	N.D.	N.D.	N.D.	6.1E-05	N.D.										
UDP	1.2E-04	N.D.	N.D.	N.D.	3.6E-04	9.1E-04	2.3E-04	N.D.	N.D.	2.2E-04	N.D.	1.3E-04	1.2E-04										
Acetyl CoA_divalent	5.2E-05	2.4E-05	N.D.	N.D.	2.9E-05	3.8E-05	1.1E-04	7.5E-05	3.3E-05	N.D.	N.D.	6.8E-05	3.5E-05										
Cholic acid	N.D.	N.D.	3.0E-05	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	8.2E-05										
Trehalose 6-phosphate	1.1E-04	7.0E-05	N.D.	2.7E-04	1.3E-04	3.7E-04	6.0E-05	1.5E-04	N.D.	2.1E-04	N.D.	4.4E-05	N.D.										
Thiamine diphosphate	N.D.	9.2E-05	7.0E-05	N.D.	7.1E-05	N.D.	N.D.	4.4E-05	N.D.	7.9E-05	N.D.	N.D.	N.D.										
ADP	4.4E-03	5.0E-03	6.5E-03	6.7E-03	2.2E-02	1.0E-02	1.1E-02	7.0E-03	5.9E-03	1.2E-02	5.3E-03	4.8E-03	6.6E-03										
GDP	N.D.	8.1E-05	1.0E-04	1.0E-04	3.2E-04	8.9E-04	1.7E-04	1.1E-04	N.D.	1.1E-04	N.D.	8.1E-05	9.6E-05										
Adenylosuccinic acid	1.7E-04	1.7E-04	4.0E-04	1.2E-04	2.7E-04	4.9E-04	1.6E-04	N.D.	7.5E-05	2.5E-04	N.D.	2.3E-04	N.D.										
CTP	6.9E-04	7.5E-04	8.6E-04	8.1E-04	1.0E-03	2.4E-04	1.0E-03	1.0E-03	5.7E-04	7.4E-04	5.6E-04	6.9E-04	6.6E-04										
UTP	2.7E-03	3.0E-03	3.0E-03	2.9E-03	3.5E-03	1.1E-03	4.2E-03	5.2E-03	2.9E-03	2.7E-03	2.6E-03	3.2E-03	3.6E-03										
CDP-choline	9.2E-05	5.3E-05	9.2E-05	1.2E-04	2.3E-04	4.8E-04	5.7E-04	3.5E-04	8.2E-05	7.0E-05	8.1E-05	1.2E-04	9.1E-05										
ATP	2.0E-01	2.1E-01	1.8E-01	2.0E-01	1.9E-01	1.4E-02	2.5E-01	2.7E-01	2.2E-01	1.8E-01	2.1E-01	1.9E-01	2.2E-01										
Taurocholic acid	N.D.	N.D.	N.D.	3.2E-05	N.D.	N.D.	N.D.	N.D.	N.D.	7.1E-05	N.D.	1.0E-04	6.8E-05										
GTP	2.1E-03	2.2E-03	2.1E-03	2.2E-03	2.5E-03	1.3E-03	2.8E-03	3.2E-03	2.4E-03	1.7E-03	2.3E-03	2.5E-03	2.7E-03										
ADP-ribose	3.9E-04	3.6E-04	4.9E-04	1.9E-04	N.D.	3.0E-04	2.7E-04	1.7E-04	2.2E-04	2.9E-04	2.3E-04	N.D.	2.7E-04										
UDP-glucose"	5.9E-04	5.4E-04	5.3E-04	4.5E-04	8.9E-04	5.0E-04	7.8E-04	7.1E-04	7.3E-04	7.0E-04	6.3E-04	8.3E-04	1.0E-03										
UDP-glucuronic acid	1.1E-04	N.D.	8.6E-05	9.5E-05	1.4E-04	1.0E-04	1.2E-04	1.0E-04	N.D.	6.3E-05	1.0E-04	8.2E-05	7.4E-05										
ADP-glucose"	7.4E-05	N.D.	5.3E-05	N.D.	5.8E-05	1.0E-04	9.4E-05	6.5E-05	N.D.	8.5E-05	N.D.	7.1E-05	N.D.										
GDP-glucose"	9.7E-05	1.2E-04	9.6E-05	1.0E-04	6.5E-05	1.7E-04	1.5E-04	1.3E-04	8.9E-05	7.7E-05	N.D.	1.2E-04	6.2E-05										
UDP-N-acetylgalactosamine"	6.2E-04	5.5E-04	5.1E-04	5.4E-04	9.7E-04	9.5E-04	7.3E-04	9.3E-04	4.0E-04	5.1E-04	5.2E-04	4.6E-04	6.6E-04										
CMP-N-acetylneuraminate	7.0E-04	8.1E-04	6.5E-04	6.5E-04	6.9E-04	5.8E-04	6.5E-04	7.1E-04	3.6E-04	5.1E-04	4.6E-04	4.3E-04	5.2E-04										
NAD+	9.0E-03	8.8E-03	8.4E-03	8.5E-03	8.3E-03	5.7E-03	9.9E-03	9.8E-03	8.4E-03	8.1E-03	7.5E-03	8.8E-03	8.6E-03										
Nicotinamide hypoxanthine dinucleotide	N.D.	N.D.	N.D.	N.D.	N.D.	2.6E-04	1.7E-04	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.										
NADH	3.0E-04	2.8E-04	3.1E-04	2.5E-04	2.3E-04	5.4E-05	2.3E-04	1.7E-04	1.5E-04	1.7E-04	1.5E-04	2.0E-04	7.6E-04										
NADP+	2.5E-04	2.5E-04	2.4E-04	1.5E-04	2.2E-04	1.5E-04	2.0E-04	2.2E-04	2.5E-04	1.7E-04	2.0E-04	2.1E-04	2.5E-04										
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
Pyruvic acid
Lactic acid
2-Hydroxybutyric acid
3-Hydroxybutyric acid
Fumaric acid
2-Oxoisovaleric acid
N-Acetylglycine
Succinic acid
2-Hydroxyisovaleric acid"
Isethionic acid
Monoethyl phosphate
5-Oxoproline
2-Oxohexanoic acid"
N-Acetyl-β-alanine"
2-Hydroxy-3-methylvaleric acid"
Malic acid
Threonic acid
m-Toluic acid"
Ethanolamine phosphate
N-Ethylmaleimide_+H2O
Octanoic acid"
Isobutyrylglycine"
Monomethyl glutaric acid
Citramalic acid"
3-Methylcrotonylglycine
Pelargonic acid
2-Methylbutyrylglycine"
N-Acetylthreonine
3-Hydroxy-3-methylglutaric acid"
Terephthalic acid
N-Acetyltaurine
Phosphoenolpyruvic acid
Uric acid
Dihydroxyacetone phosphate
Glycerol 3-phosphate
N-Hexanoylglycine"
cis-Aconitic acid
N-Acetylaspartic acid
Ascorbic acid
Glucurone
Hippuric acid
Hydroxyphenyllactic acid"
3-Phosphoglyceric acid
p-Cresol sulfate
N-Acetylglutamic acid
Pyrocatechol sulfate
Citric acid
Quinic acid
N-Formylphenylalanine"
Glucuronic acid"
Erythrose 4-phosphate
Lauric acid
Cinnamoylglycine
Phosphocreatine
3-Indoxylsulfuric acid
Pantothenic acid
Myristic acid
Ribulose 5-phosphate
Glucose 6-phosphate
Fructose 6-phosphate
Glucose 1-phosphate
myo-Inositol 1-phosphate"
Sorbitol 6-phosphate
6-Phosphogluconic acid
Retinoic acid
N-Acetylglucosamine 6-phosphate
N-Acetylglucosamine 1-phosphate
N-Acetylaspartylglutamic acid
N-Acetylneuraminic acid
CMP
UMP
N-Glycolylneuraminic acid
"Fructose 1,6-diphosphate"
AMP
IMP
Maltobionic acid
GMP
CoA_divalent
PRPP
FAD_divalent
CDP
UDP
Acetyl CoA_divalent
Cholic acid
Trehalose 6-phosphate
Thiamine diphosphate
ADP
GDP
Adenylosuccinic acid
CTP
UTP
CDP-choline
ATP
Taurocholic acid
GTP
ADP-ribose
UDP-glucose"
UDP-glucuronic acid
ADP-glucose"
GDP-glucose"
UDP-N-acetylgalactosamine"
CMP-N-acetylneuraminate
NAD+
Nicotinamide hypoxanthine dinucleotide
NADH
NADP+
METABOLITES_END
#END