#METABOLOMICS WORKBENCH cendalfr_20230605_101545 DATATRACK_ID:4063 STUDY_ID:ST002725 ANALYSIS_ID:AN004417 PROJECT_ID:PR001691
VERSION             	1
CREATED_ON             	June 6, 2023, 9:33 am
#PROJECT
PR:PROJECT_TITLE                 	Metabolic and Proteomic Changes in Sickle Cell Disease and B-thalassemia Mouse
PR:PROJECT_TITLE                 	Splenic and Hepatic Macrophages and Peripheral Blood Mononuclear cells
PR:PROJECT_SUMMARY               	Sickle cell disease and Beta-thalassemia represent hemoglobinopathies arising
PR:PROJECT_SUMMARY               	from dysfunctional or under produced beta-globin chains, respectively. In both
PR:PROJECT_SUMMARY               	diseases, red blood cell injury and anemia are the impetus for end organ injury.
PR:PROJECT_SUMMARY               	Because persistent erythrophagocytosis is a hallmark of these genetic maladies
PR:PROJECT_SUMMARY               	it is critical to understand how macrophage phenotype polarizations in tissue
PR:PROJECT_SUMMARY               	compartments can inform on disease progression. Murine models of sickle cell
PR:PROJECT_SUMMARY               	disease and Beta-thalassemia allow for a basic understanding of mechanisms and
PR:PROJECT_SUMMARY               	provide for translation to human disease. A multi-omics approach to
PR:PROJECT_SUMMARY               	understanding macrophage metabolism and protein changes in two murine models of
PR:PROJECT_SUMMARY               	beta-globinopathy was performed on peripheral blood mononuclear cells as well as
PR:PROJECT_SUMMARY               	spleen and liver macrophages isolated from Berkley sickle cell disease (Berk-ss)
PR:PROJECT_SUMMARY               	and heterozygous B1/B2 globin gene deletion (Hbbth3/+) mice. Results from these
PR:PROJECT_SUMMARY               	experiments revealed the metabolome and proteome of macrophages are polarized to
PR:PROJECT_SUMMARY               	a distinct phenotype in Berk-ss and Hbbth3/+ compared each other and their
PR:PROJECT_SUMMARY               	common background mice (C57BL6/J). Further, spleen and liver macrophages
PR:PROJECT_SUMMARY               	revealed distinct disease specific phenotypes, suggesting macrophages become
PR:PROJECT_SUMMARY               	differentially polarized and reprogrammed within tissue compartments. We
PR:PROJECT_SUMMARY               	conclude that tissue recruitment, polarization, metabolic and proteomic
PR:PROJECT_SUMMARY               	reprogramming of macrophages in Berk-ss and Hbbth3/+ mice may be relevant to
PR:PROJECT_SUMMARY               	disease to progression in other tissue.
PR:INSTITUTE                     	University of Colorado School of Medicine
PR:LABORATORY                    	Laboratory of Angelo D'Alessandro in collaboratation with David Irwin
PR:LAST_NAME                     	Cendali
PR:FIRST_NAME                    	Francesca
PR:ADDRESS                       	13199 East Montview Boulevard, Aurora, CO, 80045, USA
PR:EMAIL                         	francesca.cendali@cuanschutz.edu
PR:PHONE                         	3037246131
#STUDY
ST:STUDY_TITLE                   	Metabolic and Proteomic Divergence is Present in Circulating Monocytes and
ST:STUDY_TITLE                   	Tissue Resident Macrophages from Berkeley Sickle Cell Anemia and B-thalassemia
ST:STUDY_TITLE                   	mice (PBMC's)
ST:STUDY_SUMMARY                 	Sickle cell disease and Beta-thalassemia represent hemoglobinopathies arising
ST:STUDY_SUMMARY                 	from dysfunctional or under produced beta-globin chains, respectively. In both
ST:STUDY_SUMMARY                 	diseases, red blood cell injury and anemia are the impetus for end organ injury.
ST:STUDY_SUMMARY                 	Because persistent erythrophagocytosis is a hallmark of these genetic maladies
ST:STUDY_SUMMARY                 	it is critical to understand how macrophage phenotype polarizations in tissue
ST:STUDY_SUMMARY                 	compartments can inform on disease progression. Murine models of sickle cell
ST:STUDY_SUMMARY                 	disease and Beta-thalassemia allow for a basic understanding of mechanisms and
ST:STUDY_SUMMARY                 	provide for translation to human disease. A multi-omics approach to
ST:STUDY_SUMMARY                 	understanding macrophage metabolism and protein changes in two murine models of
ST:STUDY_SUMMARY                 	beta-globinopathy was performed on peripheral blood mononuclear cells as well as
ST:STUDY_SUMMARY                 	spleen and liver macrophages isolated from Berkley sickle cell disease (Berk-ss)
ST:STUDY_SUMMARY                 	and heterozygous B1/B2 globin gene deletion (Hbbth3/+) mice. Results from these
ST:STUDY_SUMMARY                 	experiments revealed the metabolome and proteome of macrophages are polarized to
ST:STUDY_SUMMARY                 	a distinct phenotype in Berk-ss and Hbbth3/+ compared each other and their
ST:STUDY_SUMMARY                 	common background mice (C57BL6/J). Further, spleen and liver macrophages
ST:STUDY_SUMMARY                 	revealed distinct disease specific phenotypes, suggesting macrophages become
ST:STUDY_SUMMARY                 	differentially polarized and reprogrammed within tissue compartments. We
ST:STUDY_SUMMARY                 	conclude that tissue recruitment, polarization, metabolic and proteomic
ST:STUDY_SUMMARY                 	reprogramming of macrophages in Berk-ss and Hbbth3/+ mice may be relevant to
ST:STUDY_SUMMARY                 	disease to progression in other tissue.
ST:INSTITUTE                     	University of Colorado School of Medicine
ST:LABORATORY                    	Laboratory of Angelo D'Alessandro in collaboratation with David Irwin
ST:LAST_NAME                     	Cendali
ST:FIRST_NAME                    	Francesca
ST:ADDRESS                       	13199 East Montview Boulevard, Aurora, CO, 80045, USA
ST:EMAIL                         	francesca.cendali@cuanschutz.edu
ST:PHONE                         	3037246131
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#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           	-	1	Factor:WT	RAW_FILE_NAME=F2-94-01
SUBJECT_SAMPLE_FACTORS           	-	2	Factor:WT	RAW_FILE_NAME=F2-94-02
SUBJECT_SAMPLE_FACTORS           	-	3	Factor:WT	RAW_FILE_NAME=F2-94-03
SUBJECT_SAMPLE_FACTORS           	-	4	Factor:WT	RAW_FILE_NAME=F2-94-04
SUBJECT_SAMPLE_FACTORS           	-	5	Factor:WT	RAW_FILE_NAME=F2-94-05
SUBJECT_SAMPLE_FACTORS           	-	6	Factor:WT	RAW_FILE_NAME=F2-94-06
SUBJECT_SAMPLE_FACTORS           	-	7	Factor:WT	RAW_FILE_NAME=F2-94-07
SUBJECT_SAMPLE_FACTORS           	-	8	Factor:WT	RAW_FILE_NAME=F2-94-08
SUBJECT_SAMPLE_FACTORS           	-	9	Factor:WT	RAW_FILE_NAME=F2-94-09
SUBJECT_SAMPLE_FACTORS           	-	10	Factor:WT	RAW_FILE_NAME=F2-94-10
SUBJECT_SAMPLE_FACTORS           	-	11	Factor:WT	RAW_FILE_NAME=F2-94-11
SUBJECT_SAMPLE_FACTORS           	-	12	Factor:Berk	RAW_FILE_NAME=F2-94-12
SUBJECT_SAMPLE_FACTORS           	-	13	Factor:Berk	RAW_FILE_NAME=F2-94-13
SUBJECT_SAMPLE_FACTORS           	-	14	Factor:Berk	RAW_FILE_NAME=F2-94-14
SUBJECT_SAMPLE_FACTORS           	-	15	Factor:Berk	RAW_FILE_NAME=F2-94-15
SUBJECT_SAMPLE_FACTORS           	-	16	Factor:Berk	RAW_FILE_NAME=F2-94-16
SUBJECT_SAMPLE_FACTORS           	-	17	Factor:Berk	RAW_FILE_NAME=F2-94-17
SUBJECT_SAMPLE_FACTORS           	-	18	Factor:Berk	RAW_FILE_NAME=F2-94-18
SUBJECT_SAMPLE_FACTORS           	-	19	Factor:Beta Thal	RAW_FILE_NAME=F2-94-19
SUBJECT_SAMPLE_FACTORS           	-	20	Factor:Beta Thal	RAW_FILE_NAME=F2-94-20
SUBJECT_SAMPLE_FACTORS           	-	21	Factor:Beta Thal	RAW_FILE_NAME=F2-94-21
SUBJECT_SAMPLE_FACTORS           	-	22	Factor:Beta Thal	RAW_FILE_NAME=F2-94-22
SUBJECT_SAMPLE_FACTORS           	-	23	Factor:Beta Thal	RAW_FILE_NAME=F2-94-23
SUBJECT_SAMPLE_FACTORS           	-	24	Factor:Beta Thal	RAW_FILE_NAME=F2-94-24
SUBJECT_SAMPLE_FACTORS           	-	25	Factor:Beta Thal	RAW_FILE_NAME=F2-94-25
SUBJECT_SAMPLE_FACTORS           	-	26	Factor:Beta Thal	RAW_FILE_NAME=F2-94-26
SUBJECT_SAMPLE_FACTORS           	-	27	Factor:Beta Thal	RAW_FILE_NAME=F2-94-27
SUBJECT_SAMPLE_FACTORS           	-	28	Factor:Beta Thal	RAW_FILE_NAME=F2-94-28
SUBJECT_SAMPLE_FACTORS           	-	29	Factor:Beta Thal	RAW_FILE_NAME=F2-94-29
#COLLECTION
CO:COLLECTION_SUMMARY            	Whole blood samples (1 mL) were obtained from animals via cardiac puncture,
CO:COLLECTION_SUMMARY            	using a syringe with a 26-gauge needle, and placed in an EDTA treated tube. The
CO:COLLECTION_SUMMARY            	blood was transferred to a 15 mL conical tube and diluted 2:1, sterile PBS:
CO:COLLECTION_SUMMARY            	blood, and gently mixed. Lympholyte® Mammal Cell Separation media (Cedarlane
CO:COLLECTION_SUMMARY            	Labs, product # CL5115) was gently added to the bottom of the blood solution and
CO:COLLECTION_SUMMARY            	spun at 1400 rpm for 30 minutes in a refrigerated centrifuge. After
CO:COLLECTION_SUMMARY            	centrifugation, layers were visualized, the PBMC layer (midlayer) was extracted
CO:COLLECTION_SUMMARY            	and resuspended in a new tube. The isolated PBMC’s were washed using ~14mL
CO:COLLECTION_SUMMARY            	sterile PBS, spun at 1800 rpm for 10 minutes, excess PBS was removed, cells were
CO:COLLECTION_SUMMARY            	resuspended in 1-2mL for counting, and the final pellet was frozen in liquid
CO:COLLECTION_SUMMARY            	nitrogen and stored at -80C.
CO:SAMPLE_TYPE                   	Mononuclear cells
#TREATMENT
TR:TREATMENT_SUMMARY             	Eight- to ten-week-old female C57Bl/6 WT, Berk-ss, or Hbbth3/+ mice were either
TR:TREATMENT_SUMMARY             	obtained from Jackson Laboratories (Bar Harbor, ME, USA) or our in-house Berk
TR:TREATMENT_SUMMARY             	SCD mouse colony. Mice were housed and bred in an AAALAC accredited animal
TR:TREATMENT_SUMMARY             	facility at the University of Colorado, Denver, Anschutz Medical campus and were
TR:TREATMENT_SUMMARY             	maintained on a 12:12 light-dark cycle with food and water available ad libitum.
TR:TREATMENT_SUMMARY             	Female heterozygous Berk-ss mice were bred with male homozygous Berkss mice to
TR:TREATMENT_SUMMARY             	generate homozygous offspring. Specifically, Berk-ss mice with genotype
TR:TREATMENT_SUMMARY             	Tg(HuminiLCR α1 Gγ Aγ δ βs ) Hba0/0 Hbb0/0 and the hemizygous with genotype
TR:TREATMENT_SUMMARY             	Tg(Hu-miniLCR α1 Gγ Aγ δ βs ) Hba0/0 Hbb0 Hbb+ were littermates. Genotyping
TR:TREATMENT_SUMMARY             	of mice used for breeding and experiments was performed by TransnetYX (Cordova,
TR:TREATMENT_SUMMARY             	TN, USA). A total of 21 mice (C57Bl/6: n=10, Berk-ss mice: n=11, Hbbth3/+ =10)
TR:TREATMENT_SUMMARY             	were used in the present investigation and levels of discomfort and distress
TR:TREATMENT_SUMMARY             	were monitored daily by the in-house animal care staff, with a veterinarian
TR:TREATMENT_SUMMARY             	available as needed. All experimental procedures were conducted under the
TR:TREATMENT_SUMMARY             	guidelines recommended by The Journal of Physiology (11), the National
TR:TREATMENT_SUMMARY             	Institutes of Health and were approved by the Institutional Animal Care and Use
TR:TREATMENT_SUMMARY             	Committee at the University of Colorado, Denver, Anschutz Medical Campus.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Spleen and liver macrophages and peripheral blood mononuclear cells (PBMCs) were
SP:SAMPLEPREP_SUMMARY            	extracted in methanol:acetonitrile:water (5:3:2 v/v/v – at a 1x10^6 cells/ml)
SP:SAMPLEPREP_SUMMARY            	). The samples were vortexed for 30mins at 4°C. The samples were then spun down
SP:SAMPLEPREP_SUMMARY            	at 18,213 g for 10 minutes, 4°C and 50uL of supernatant was transferred to
SP:SAMPLEPREP_SUMMARY            	autosampler vial.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Positive Ion Mode
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Phenomenex Kinetex C18 (150 x 2.1mm,1.7um)
CH:SOLVENT_A                     	100% water; 0.1% formic acid
CH:SOLVENT_B                     	100% acetonitrile; 0.1% formic acid
CH:FLOW_GRADIENT                 	0-0.5 min 5% B, 0.5-1.1 min 5-95% B, 1.1-2.75 min hold at 95% B, 2.75-3 min
CH:FLOW_GRADIENT                 	95-5% B, 3-5 min hold at 5% B.
CH:FLOW_RATE                     	.450ml/min
CH:COLUMN_TEMPERATURE            	45
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Resolution 70,000, scan range 65-900 m/z, maximum injection time 200 ms,
MS:MS_COMMENTS                   	microscans 2, automatic gain control (AGC) 3 x 10^6 ions, source voltage 4.0 kV,
MS:MS_COMMENTS                   	capillary temperature 320 C, and sheath gas 45, auxiliary gas 15, and sweep gas
MS:MS_COMMENTS                   	0 (all nitrogen). Data converted to mzXML using RawConverter. Metabolites were
MS:MS_COMMENTS                   	annotated and integrated using Maven in conjunction with the KEGG database.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	:Peak area
MS_METABOLITE_DATA_START
Samples	1	2	3	4	5	6	7	8	9	10	11	12	13	14	15	16	17	18	19	20	21	22	23	24	25	26	27	28	29
Factors	Factor:WT	Factor:WT	Factor:WT	Factor:WT	Factor:WT	Factor:WT	Factor:WT	Factor:WT	Factor:WT	Factor:WT	Factor:WT	Factor:Berk	Factor:Berk	Factor:Berk	Factor:Berk	Factor:Berk	Factor:Berk	Factor:Berk	Factor:Beta Thal	Factor:Beta Thal	Factor:Beta Thal	Factor:Beta Thal	Factor:Beta Thal	Factor:Beta Thal	Factor:Beta Thal	Factor:Beta Thal	Factor:Beta Thal	Factor:Beta Thal	Factor:Beta Thal
L-alanine	2.83E+06	1.11E+06	4.12E+06	1.01E+06	1.18E+06	1.94E+06	3.50E+06	8.44E+05	6.25E+05	4.26E+06	2.78E+06	3.44E+06	9.18E+05	3.34E+06	2.17E+06	8.85E+06	1.76E+06	8.47E+05	2.23E+06	2.27E+06	4.01E+06	4.97E+06	6.87E+06	1.25E+06	3.29E+06	3.40E+06	4.12E+06	3.26E+06	1.86E+06
L-arginine	1.08E+05	7.53E+04	5.75E+05	9.77E+04	2.97E+05	7.98E+04	1.31E+05	1.54E+05	1.19E+04	1.72E+05	1.58E+05	8.98E+04	1.22E+05	2.36E+05	4.15E+05	4.04E+05	1.07E+06	2.82E+05	3.56E+05	7.29E+05	1.36E+05	3.28E+05	7.51E+04	2.45E+05	4.99E+05	4.53E+05	4.81E+05	6.59E+05	5.09E+05
L-glutamate	2.37E+05	1.52E+05	1.86E+06	2.60E+05	7.63E+05	3.54E+05	2.96E+05	8.72E+04	5.32E+04	1.92E+05	4.67E+05	1.05E+05	4.21E+05	5.84E+05	1.05E+06	4.28E+05	9.61E+05	3.18E+05	1.11E+06	1.07E+06	1.90E+05	9.68E+05	3.21E+05	7.04E+05	7.20E+05	1.73E+06	1.22E+06	3.19E+06	2.02E+06
L-glutamine	5.70E+04	3.60E+04	5.18E+05	7.08E+04	7.14E+04	8.37E+04	3.32E+04	5.79E+04	2.43E+04	3.96E+04	7.66E+04	0.00E+00	5.65E+04	6.50E+04	1.02E+05	2.76E+05	9.06E+04	4.53E+04	1.42E+05	2.25E+05	1.62E+05	1.30E+05	2.77E+05	7.23E+04	1.07E+05	4.35E+05	2.05E+05	1.07E+06	2.60E+05
L-histidine	3.77E+04	7.70E+04	3.08E+05	8.59E+04	0.00E+00	1.39E+05	1.84E+05	5.94E+04	3.41E+04	5.18E+04	8.01E+04	6.00E+04	7.90E+04	1.26E+05	1.62E+05	8.29E+05	2.53E+05	3.52E+05	1.86E+05	1.48E+05	3.93E+05	2.19E+05	7.71E+05	5.58E+04	1.80E+05	1.62E+05	1.67E+05	2.15E+05	1.56E+05
L-leucine	4.80E+05	6.54E+05	2.56E+06	4.08E+05	9.47E+05	1.19E+06	5.32E+05	1.78E+06	4.20E+05	1.83E+06	1.53E+06	5.55E+05	6.00E+05	6.29E+05	1.20E+06	2.43E+06	2.58E+06	1.98E+06	1.37E+06	2.73E+06	1.33E+06	1.53E+06	2.30E+06	7.87E+05	1.63E+06	1.35E+06	1.41E+06	1.98E+06	1.77E+06
L-lysine	9.87E+04	4.13E+04	3.82E+05	8.06E+04	1.27E+05	4.70E+04	4.47E+04	9.03E+04	6.47E+04	1.71E+05	7.24E+04	3.76E+04	9.95E+04	1.23E+05	1.80E+05	3.07E+05	3.94E+05	2.21E+05	2.03E+05	2.47E+05	1.37E+05	1.60E+05	2.43E+05	9.76E+04	1.95E+05	1.74E+05	2.01E+05	2.93E+05	2.18E+05
L-phenylalanine	1.56E+05	2.72E+05	6.38E+05	2.08E+05	2.47E+05	4.30E+05	2.58E+05	5.80E+05	1.60E+05	7.33E+05	6.62E+05	1.85E+05	1.55E+05	2.05E+05	2.97E+05	1.01E+06	1.09E+06	1.00E+06	3.65E+05	5.46E+05	4.55E+05	7.14E+05	7.75E+05	3.17E+05	3.68E+05	3.76E+05	4.46E+05	5.13E+05	4.30E+05
L-proline	6.05E+05	4.21E+05	3.09E+06	6.23E+05	1.05E+06	5.29E+05	7.54E+05	6.68E+05	3.07E+05	4.26E+05	7.04E+05	5.09E+05	8.42E+05	1.14E+06	2.07E+06	6.70E+06	2.40E+06	1.32E+06	1.78E+06	2.23E+06	2.54E+06	2.15E+06	4.79E+06	7.76E+05	1.76E+06	2.24E+06	2.23E+06	2.53E+06	2.57E+06
L-serine	5.93E+04	3.82E+04	1.26E+05	5.85E+04	9.19E+04	3.76E+04	4.69E+04	5.78E+04	4.33E+04	4.73E+04	7.33E+04	6.09E+04	7.50E+04	9.28E+04	1.69E+05	1.82E+05	1.31E+05	2.40E+05	2.43E+05	1.80E+05	8.94E+04	1.92E+05	1.48E+05	8.41E+04	1.51E+05	2.08E+05	2.23E+05	3.68E+05	1.88E+05
L-threonine	8.64E+04	8.77E+04	5.37E+05	1.39E+05	2.52E+05	8.16E+04	1.15E+05	9.75E+04	6.38E+04	1.09E+05	1.24E+05	9.95E+04	1.20E+05	2.24E+05	2.24E+05	4.79E+05	3.69E+05	2.09E+05	3.20E+05	5.32E+05	3.41E+05	3.40E+05	4.83E+05	1.04E+05	2.59E+05	3.16E+05	4.55E+05	6.68E+05	2.63E+05
L-tryptophan	2.66E+05	2.16E+05	9.31E+04	9.44E+04	6.75E+04	3.30E+05	2.03E+05	1.58E+05	9.74E+04	5.20E+05	2.46E+05	8.93E+04	4.88E+04	2.73E+05	1.05E+05	2.23E+05	7.39E+05	5.33E+05	3.70E+04	2.11E+05	2.28E+05	2.44E+05	2.13E+05	1.22E+05	1.08E+05	2.35E+05	4.19E+04	4.74E+04	6.00E+04
L-tyrosine	4.13E+04	7.83E+04	3.21E+05	8.40E+04	7.18E+04	9.73E+04	7.61E+04	9.69E+04	4.87E+04	1.30E+05	1.41E+05	6.06E+04	7.65E+04	8.93E+04	1.13E+05	6.37E+05	2.92E+05	3.18E+05	1.42E+05	2.51E+05	2.83E+05	1.43E+05	4.53E+05	9.96E+04	1.81E+05	1.39E+05	1.68E+05	2.65E+05	1.63E+05
L-valine	2.19E+06	1.83E+06	9.09E+06	1.80E+06	2.16E+06	1.95E+06	1.70E+06	1.85E+06	1.91E+06	2.74E+06	1.74E+06	1.56E+06	2.29E+06	2.57E+06	4.16E+06	3.94E+06	9.99E+06	2.72E+06	6.89E+06	3.42E+06	2.77E+06	4.72E+06	3.72E+06	1.90E+06	5.52E+06	2.85E+06	5.79E+06	4.70E+06	6.34E+06
AMP	2.11E+05	5.68E+04	6.81E+05	1.50E+05	4.85E+05	3.18E+05	1.13E+05	1.07E+04	2.06E+04	2.73E+05	3.88E+05	1.81E+04	1.78E+05	2.29E+05	4.29E+05	3.49E+05	1.21E+06	1.76E+05	4.83E+05	1.14E+06	1.61E+05	5.09E+05	2.19E+04	4.86E+05	3.59E+05	8.04E+05	6.82E+05	1.22E+06	5.38E+05
Cytidine	2.21E+04	1.10E+05	1.21E+04	2.10E+04	1.54E+04	5.03E+04	3.13E+04	2.04E+04	7.08E+04	5.49E+04	3.44E+04	6.24E+04	3.17E+04	3.40E+04	4.74E+04	3.50E+04	1.54E+05	1.09E+05	3.15E+04	3.42E+04	4.28E+04	4.53E+04	7.73E+04	5.87E+04	3.61E+04	3.37E+04	1.41E+04	2.65E+04	3.99E+04
Nicotinamide	3.49E+06	3.18E+06	1.29E+07	2.17E+06	4.50E+06	8.09E+06	3.62E+06	7.70E+05	9.21E+05	1.24E+07	1.19E+07	7.93E+05	1.69E+06	2.27E+06	5.08E+06	1.49E+07	1.68E+07	2.58E+06	3.84E+06	1.21E+07	6.66E+06	3.51E+06	1.04E+07	7.30E+06	3.94E+06	3.91E+06	5.31E+06	4.85E+06	3.42E+06
Glutathione	2.87E+05	1.73E+05	9.39E+05	2.44E+05	6.69E+05	4.94E+05	3.69E+05	2.54E+04	5.10E+04	8.25E+05	1.27E+06	8.06E+04	8.67E+05	1.30E+06	1.29E+06	1.48E+06	3.15E+06	9.64E+05	2.63E+06	1.30E+06	3.42E+05	1.62E+06	1.60E+05	1.11E+06	8.18E+05	1.07E+06	1.31E+06	1.40E+06	1.18E+06
Spermidine	2.45E+06	1.19E+06	6.60E+05	2.51E+06	9.66E+05	3.00E+06	1.57E+06	2.18E+06	1.71E+06	1.67E+06	1.94E+06	2.25E+06	7.57E+05	6.09E+05	1.06E+06	1.33E+06	2.99E+06	2.31E+06	3.27E+05	1.47E+06	3.34E+06	3.99E+05	1.96E+06	1.79E+06	9.47E+05	5.41E+05	3.57E+05	3.65E+05	6.24E+05
Spermine	7.32E+04	4.44E+04	1.02E+04	3.75E+04	0.00E+00	1.87E+05	4.48E+04	6.76E+04	6.21E+04	8.70E+04	4.86E+04	6.63E+04	0.00E+00	0.00E+00	0.00E+00	2.87E+04	4.57E+04	1.04E+05	0.00E+00	0.00E+00	3.49E+04	0.00E+00	6.82E+04	4.17E+04	0.00E+00	0.00E+00	0.00E+00	0.00E+00	0.00E+00
Creatine	5.49E+06	1.63E+06	1.34E+07	1.75E+06	1.27E+07	2.49E+06	1.31E+06	2.58E+05	4.16E+05	5.15E+06	7.77E+06	2.69E+05	2.10E+06	4.74E+06	1.04E+07	1.47E+07	1.97E+07	1.89E+06	1.07E+07	3.12E+07	3.83E+06	7.46E+06	5.90E+05	1.36E+07	9.18E+06	1.08E+07	2.11E+07	1.78E+07	5.25E+06
Guanidinoacetate	4.46E+03	1.09E+04	6.43E+04	4.14E+03	2.76E+03	6.06E+03	1.35E+04	7.93E+03	0.00E+00	8.88E+03	4.83E+04	5.78E+03	8.25E+03	2.91E+04	6.80E+04	1.72E+05	3.77E+05	4.22E+04	2.70E+04	5.80E+03	3.98E+04	1.82E+04	1.13E+05	6.33E+03	3.98E+04	1.84E+04	2.90E+04	1.80E+04	1.04E+05
Pantothenate	1.55E+04	3.27E+04	1.43E+04	2.10E+04	2.53E+04	6.36E+04	2.38E+04	1.29E+04	1.32E+04	6.64E+04	8.84E+04	8.42E+03	3.41E+03	5.48E+04	1.89E+04	5.98E+04	4.82E+04	1.47E+04	7.28E+03	7.15E+04	4.39E+04	5.80E+04	5.56E+04	3.67E+04	8.94E+03	3.92E+04	1.80E+04	6.72E+03	7.98E+03
Pantetheine	4.79E+04	1.79E+05	4.64E+04	7.26E+04	1.22E+04	3.04E+05	1.73E+05	8.21E+04	2.26E+05	2.75E+05	1.29E+05	1.98E+05	5.54E+04	5.15E+04	1.56E+05	1.07E+05	5.97E+05	7.24E+05	4.00E+04	1.20E+05	8.11E+04	4.72E+04	3.43E+05	1.69E+05	1.08E+05	3.61E+04	2.46E+04	8.35E+04	5.23E+04
Indole	3.55E+04	4.03E+04	4.36E+04	4.43E+04	5.50E+04	5.53E+04	7.86E+04	3.60E+04	3.15E+04	1.86E+05	5.71E+04	4.93E+04	2.67E+04	4.47E+04	3.46E+04	4.42E+04	6.60E+04	5.65E+04	5.46E+04	3.79E+04	5.23E+04	9.57E+03	4.61E+04	6.08E+04	0.00E+00	4.87E+04	4.55E+04	4.88E+04	3.86E+04
Indole-3-acetaldehyde	1.27E+07	3.85E+06	2.38E+07	5.32E+06	2.05E+07	1.12E+07	2.26E+06	3.75E+05	7.17E+05	1.25E+07	3.09E+07	2.49E+05	2.36E+06	3.93E+06	1.33E+07	2.03E+07	2.33E+07	3.14E+06	7.55E+06	3.45E+07	4.03E+06	6.57E+06	2.10E+06	1.64E+07	1.12E+07	1.12E+07	1.68E+07	1.46E+07	2.76E+06
L-Adrenaline	1.37E+05	1.88E+05	6.20E+05	4.62E+04	3.35E+05	8.47E+04	4.95E+04	1.57E+04	4.98E+04	4.91E+05	3.92E+05	4.20E+04	3.00E+05	4.06E+05	5.24E+05	6.78E+05	1.19E+06	2.79E+05	5.05E+05	6.42E+05	2.81E+05	7.42E+05	2.84E+05	3.77E+05	5.60E+05	3.90E+05	1.13E+06	4.28E+05	6.64E+05
Serotonin	4.53E+06	1.84E+06	1.49E+07	2.09E+06	8.83E+06	5.30E+06	8.84E+05	1.55E+05	3.23E+05	1.25E+07	1.44E+07	1.28E+05	1.04E+06	1.63E+06	6.05E+06	8.21E+06	9.10E+06	1.33E+06	3.29E+06	1.55E+07	2.30E+06	2.82E+06	1.22E+06	8.54E+06	4.96E+06	4.57E+06	6.64E+06	6.66E+06	1.17E+06
Sphingosine	4.91E+06	3.47E+06	5.70E+06	2.29E+06	3.33E+06	4.13E+06	2.48E+06	2.40E+05	4.79E+05	3.11E+06	3.19E+06	7.21E+05	9.17E+05	9.83E+05	4.10E+06	8.62E+06	1.81E+07	2.46E+06	8.24E+05	9.84E+06	2.30E+06	1.32E+06	1.63E+06	6.27E+06	3.86E+06	1.24E+06	1.52E+06	3.07E+06	2.13E+06
Sphingosine 1-phosphate	1.61E+06	1.52E+06	4.07E+06	1.47E+06	1.51E+06	3.73E+06	1.64E+06	4.46E+05	5.03E+05	3.24E+06	4.53E+06	4.49E+05	9.95E+05	1.38E+06	5.16E+06	8.80E+06	1.34E+07	2.41E+06	7.67E+05	2.49E+06	2.53E+06	1.77E+06	4.67E+06	2.81E+06	2.61E+06	1.66E+06	1.23E+06	2.70E+06	1.75E+06
Acetylcholine	1.42E+05	1.23E+05	1.14E+06	1.16E+05	2.70E+05	1.95E+05	1.10E+05	5.15E+04	5.56E+04	2.89E+05	1.65E+05	9.71E+04	5.00E+05	4.77E+05	1.00E+06	1.16E+06	1.59E+06	8.13E+05	8.32E+05	6.34E+05	5.62E+05	7.55E+05	9.12E+05	3.43E+05	9.75E+05	5.41E+05	9.97E+05	7.73E+05	1.11E+06
Choline	3.71E+07	1.44E+07	4.41E+07	1.81E+07	3.38E+07	2.35E+07	7.30E+06	2.77E+06	4.12E+06	3.33E+07	5.01E+07	2.50E+06	1.89E+07	3.25E+07	8.54E+07	1.01E+08	1.69E+08	3.55E+07	2.21E+07	5.55E+07	3.63E+07	3.49E+07	7.38E+06	5.58E+07	5.92E+07	3.20E+07	3.88E+07	4.13E+07	2.45E+07
Sphinganine 1-phosphate	1.33E+06	9.05E+05	2.06E+06	7.23E+05	1.37E+06	2.59E+06	1.09E+06	2.35E+05	3.61E+05	1.10E+06	1.80E+06	2.53E+05	7.96E+05	7.86E+05	3.38E+06	2.35E+06	4.89E+06	1.02E+06	5.32E+05	1.40E+06	1.01E+06	7.00E+05	2.02E+06	1.90E+06	1.08E+06	1.28E+06	5.59E+05	1.48E+06	1.14E+06
L-Carnitine	2.44E+06	1.31E+06	5.45E+06	1.18E+06	3.02E+06	1.64E+06	1.03E+06	3.24E+05	6.56E+05	5.32E+06	4.38E+06	5.52E+05	2.52E+06	3.72E+06	5.65E+06	9.93E+06	1.23E+07	4.79E+06	5.85E+06	9.29E+06	5.11E+06	5.67E+06	3.51E+06	5.78E+06	6.31E+06	2.92E+06	1.08E+07	5.38E+06	6.07E+06
propionyl-carnitine (acyl-C3)	1.47E+05	2.06E+05	4.61E+05	1.46E+05	3.60E+05	1.07E+05	1.07E+05	2.30E+04	6.59E+04	8.16E+05	4.94E+05	6.60E+04	2.31E+05	2.43E+05	2.84E+05	7.73E+05	1.10E+06	3.50E+05	3.61E+05	3.45E+05	3.16E+05	2.33E+05	1.23E+05	3.59E+05	3.46E+05	3.34E+05	5.37E+05	2.16E+05	3.13E+05
butanoyl-l-carnitine (acyl-C4)	1.77E+04	2.68E+04	2.53E+04	1.74E+04	1.24E+04	4.55E+04	2.27E+04	1.98E+04	1.27E+04	9.88E+04	6.77E+04	1.58E+04	1.21E+04	2.48E+04	2.37E+04	3.19E+04	1.56E+05	3.79E+04	1.58E+04	3.93E+04	1.80E+04	2.01E+04	5.61E+04	4.84E+04	2.90E+04	3.69E+04	2.01E+04	2.37E+04	3.08E+04
acyl-C4-OH (Hydroxybutyrylcarnitine)	1.93E+04	7.22E+03	2.28E+05	2.12E+04	8.04E+04	3.08E+05	2.29E+04	0.00E+00	2.40E+03	4.92E+04	9.21E+04	8.66E+03	3.79E+04	3.52E+04	9.17E+04	2.03E+04	7.36E+04	1.69E+04	9.83E+04	2.53E+05	2.85E+04	1.35E+05	2.39E+04	9.98E+04	9.88E+04	1.72E+05	2.74E+05	4.07E+05	3.03E+05
hexanoyl-L-carnitine (acyl-C6)	5.38E+04	8.47E+04	5.27E+04	5.67E+04	4.17E+04	1.08E+05	9.70E+04	1.95E+05	6.85E+04	1.94E+05	1.58E+05	3.78E+04	3.68E+04	2.61E+04	7.37E+04	1.01E+05	3.20E+05	1.03E+05	5.69E+04	1.09E+05	1.07E+05	6.33E+04	9.57E+04	2.16E+05	1.24E+05	2.82E+04	4.45E+04	4.47E+04	1.04E+05
O-dodecanoyl-carnitine (acyl-C12)	6.14E+04	1.32E+05	6.75E+04	4.45E+04	3.88E+04	1.00E+05	1.21E+05	1.04E+05	7.77E+04	5.47E+05	3.10E+05	4.25E+04	1.94E+04	2.33E+04	1.66E+05	1.29E+05	2.71E+05	6.82E+04	8.05E+04	1.34E+05	1.34E+05	8.37E+04	2.66E+05	3.82E+05	8.62E+04	1.59E+04	1.17E+05	9.53E+04	6.55E+04
O-tetradecanoyl-L-carnitine (acyl-C14)	1.06E+06	4.31E+05	6.16E+05	2.46E+05	4.09E+05	1.04E+06	5.29E+05	1.06E+05	2.61E+05	2.44E+06	2.32E+06	1.37E+05	1.93E+05	1.39E+05	2.61E+06	8.39E+05	2.11E+06	2.99E+05	3.54E+05	1.76E+06	1.12E+06	5.06E+05	1.28E+06	5.37E+06	5.49E+05	2.03E+05	5.73E+05	9.02E+05	7.64E+05
Tetradecenoyl Carnitine (acyl-C14:1)	8.06E+04	5.90E+04	5.11E+04	3.53E+04	3.00E+04	1.77E+05	4.82E+04	6.49E+03	2.85E+04	1.41E+05	1.27E+05	3.54E+04	1.52E+04	1.35E+04	2.12E+05	4.38E+04	1.46E+05	3.33E+04	5.32E+04	5.60E+04	1.50E+05	4.13E+04	1.18E+05	7.59E+04	7.29E+04	6.12E+03	6.65E+04	6.50E+04	5.09E+04
L-Palmitoylcarnitine (acyl-C16)	2.51E+06	1.39E+06	3.45E+06	1.63E+06	2.09E+06	3.43E+06	1.93E+06	3.12E+05	6.34E+05	7.67E+06	1.11E+07	3.91E+05	6.27E+05	6.66E+05	3.87E+06	3.99E+06	8.12E+06	1.60E+06	9.85E+05	6.01E+06	2.12E+06	1.52E+06	1.60E+06	1.64E+07	2.32E+06	9.36E+05	2.06E+06	1.81E+06	2.05E+06
Hexadecenoyl-carnitine (acyl-C16:1)	1.64E+05	3.88E+04	1.74E+05	6.43E+04	1.07E+05	2.76E+05	8.49E+04	2.22E+04	5.05E+04	4.19E+05	3.58E+05	4.41E+04	4.22E+04	5.29E+04	6.16E+05	2.07E+05	7.30E+05	8.15E+04	1.37E+05	2.31E+05	1.80E+05	1.09E+05	1.18E+05	1.50E+05	1.38E+05	5.81E+04	2.33E+05	1.81E+05	1.64E+05
O-octadecenoyl-L-carnitine (acyl-C18:1)	4.31E+05	1.19E+05	8.70E+05	3.18E+05	4.39E+05	8.62E+05	2.06E+05	4.07E+04	1.12E+05	9.13E+05	1.60E+06	1.07E+05	1.52E+05	2.18E+05	1.24E+06	7.31E+05	2.90E+06	3.35E+05	3.11E+05	1.10E+06	5.03E+05	3.08E+05	1.70E+05	5.06E+05	6.75E+05	2.15E+05	5.40E+05	3.37E+05	4.39E+05
acyl-C18:2 (Linoleoyl-CoA)	4.94E+04	2.97E+04	2.48E+05	1.23E+05	1.06E+05	3.10E+05	8.69E+04	2.32E+04	6.23E+04	5.07E+05	9.80E+05	6.38E+04	6.97E+04	1.07E+05	6.05E+05	4.44E+05	1.55E+06	1.96E+05	1.60E+05	2.78E+05	2.29E+05	1.37E+05	1.42E+05	1.62E+05	4.88E+05	7.39E+04	2.86E+05	1.83E+05	2.35E+05
acyl-C18:2-OH	3.58E+04	1.33E+04	2.12E+05	1.83E+04	7.55E+04	3.37E+04	7.69E+03	0.00E+00	0.00E+00	1.21E+05	2.15E+05	0.00E+00	6.91E+03	5.70E+03	6.14E+04	1.43E+05	1.99E+05	0.00E+00	1.05E+05	1.85E+05	3.13E+04	6.42E+04	1.71E+04	2.39E+05	1.71E+05	3.86E+04	3.02E+05	1.78E+05	3.28E+04
acyl-C20:4	2.54E+04	3.96E+04	1.13E+05	5.93E+04	4.37E+04	8.04E+04	5.75E+04	4.91E+03	3.98E+04	3.57E+05	2.08E+05	6.77E+04	4.92E+04	2.86E+04	2.55E+05	2.69E+05	8.86E+05	1.19E+05	1.03E+05	2.40E+05	6.57E+04	7.93E+04	1.60E+05	8.09E+04	1.58E+05	3.28E+04	7.65E+04	6.94E+04	3.55E+05
Acetylcarnitine	2375547	1639732	15697560	2289292	6881868	10654110	3025141	477322.2	548831	5906802	6586060	794069.2	3557048	4945822	7042198	6918108	11569640	3046827	6180394	12827540	2724635	4807896	1083573	6405574	7348570	9066535	11358890	14357540	18915690
Isovalerylcarnitine	18811.09	46827.49	32182.93	34486.45	20788.21	57728.48	18370.81	86152.33	27222.74	104604.2	88780.62	35705.89	24730.02	27007.44	31403.15	34771.31	145303.4	63742.14	18038.66	48633.39	34970.63	23688.36	73537.49	44905.08	31644.45	19179.26	28593.5	31739.32	26144.91
Hexenoylcarnitine	7620.152	46796.57	21508.18	10978.21	20039.82	16513.64	17306.33	105038.9	40673.09	10651.66	16429.13	13899.19	15868.29	11387.3	16690.32	22095.58	24659.54	9393.557	11208.64	33341.42	19638.2	17615.72	20104.71	87197.66	40301.47	20962.47	9844.647	15230.23	8483.077
Hexanoylcarnitine	53846.16	84671.12	52687.64	56734.72	41705.65	107508.6	96957.79	194654.4	68534.62	194425.6	157583.8	37752.48	36814.46	26068.94	73735.6	101473.3	319613.6	102826.5	56913.19	109081.2	106596.6	63296.62	95707.8	215543.6	124175.3	28159	44463.35	44742.58	103690.2
Dimethylheptanoyl carnitine	48029.91	57027.11	41720.74	70456.27	58646.01	42735.85	85495.49	49621.36	63415.84	53670.36	57985.95	77085.06	47362.36	55054	78055.56	69126.82	134273.7	133437.3	54749.59	52750.37	91678.75	53569.24	63159.16	58735.36	63675.67	63957.29	58718.55	43243.54	63766.22
Pimelylcarnitine	6419.8	21323.26	5316.358	10918.16	11238.75	32280.89	5132.773	6264.724	20413.99	10303.55	5220.358	6083.432	11116.56	5729.89	4405.293	6839.429	5610.927	6850.264	5491.52	6190.285	5501.943	5871.797	13691.62	4937.398	7205.5	11742.35	5347.147	5036.104	7780.279
Hydroxyoctanoyl carnitine	27215.93	79499.79	107269.2	58726.64	60272.85	322424.9	71534.09	20763.33	53949.14	71584.46	129488.3	38629.62	45191.08	22080.1	93172.49	24110.64	91272.71	70840.13	27284.59	146629.9	42932.38	32476.62	218851.8	154242.3	58061.02	72601.07	56351.83	104175	123509.6
Decanoylcarnitine	7230.275	32452.34	14504.88	15397.86	9105.79	35979.58	18532.22	25083.16	8187.435	76354.37	47234.75	7362.109	6246.438	6145.265	11263.89	24615.52	70092.16	28447.92	36710.14	27756.76	31738.55	13564.67	49448.91	52012.12	26547.05	16795.58	23966.68	20690.81	8512.081
Hydroxynonanoyl carnitine	14895.84	19231.25	15154.07	22222.24	21324.62	27881.9	17140.96	6241.422	21593.47	19502.22	4559.482	15665.25	14099.92	18985.3	16426.39	5349.511	15853.49	17815.19	11308.09	16878.1	14693.24	15552.5	64066.63	14456.07	6094.215	7328.938	8803.543	0	8361.095
Dimethylnonanoyl carnitine	21702.68	22519.47	24410.44	44724.07	32930.55	52995.92	28005.8	136026.7	53334.92	12710.08	39959.61	45565.11	31476.15	19195.27	35545.05	23988.49	55057.19	98676.88	25840.1	35051.98	66319.27	27846.08	43230.74	35733.95	29969.82	29441.83	33758.46	30751.47	43332.81
Hydroxydecanoyl carnitine	7571.052	29766.35	60040.33	21532.94	10491.29	231955.5	16201.9	28604.12	12833.36	37706.75	50105.57	9085.542	14880.39	10658.12	40290.44	23784.85	75702.04	18382.1	13653.23	82048.09	7666.289	23988.34	23254.09	53846.38	24378.16	38043.02	35709.57	104256	76183.74
Hydroxydodecanoyl carnitine	12083.25	19648.34	91587.44	6034.606	28752.12	388864.7	24966.14	14702.43	6305.591	88863.02	60093.61	8978.218	17073.79	5745.952	42705.5	18234.4	64869.86	11077.31	10821.82	147199.2	17085.76	17344.78	901979.3	86670.3	18223.99	46687.11	45761.01	131205.8	80446.19
Tetradecenoylcarnitine	80551.1	58963.61	51075.47	35302.41	29984.11	177473.1	48236.52	6488.385	28466.62	141062.5	126732.2	35407.32	15205.98	13499.97	212275.9	43804.24	146101.1	33295.22	53234.97	55988.89	150330.5	41255.23	117974.9	75899.72	72944.51	6116.492	66513	64951.71	50931.33
Tetradecanoylcarnitine	1056390	430644.3	616394.2	245607.3	408655.8	1043052	529087.6	106405.7	260902.5	2438229	2316447	136874.8	192918.6	139388.7	2613556	838669	2107467	299018.1	354419.9	1764029	1121788	506050.8	1280455	5370952	548966.9	203092.2	573356.1	902316.3	764314.8
Hydroxytetradecenoylcarnitine	18288.41	8167.657	80137.62	36262.45	45574.81	389455.5	30885.45	7674.242	4425.569	23326.8	80473.34	6209.475	8993.837	0	59565.8	0	61258.94	0	0	136712.1	23609.98	0	20989.87	52281.62	17152.59	29558.39	10316.53	104678.8	85571.91
Pentadecanoylcarnitine	29129.79	56777.73	56045.78	14205.21	32567.85	84084.4	34100.89	148252.1	20366.94	146491.3	125336.1	4111.259	4847.261	5902.97	74009.41	56116.3	122911.8	16411.38	14065.75	107653	74045.01	9444.048	21649.78	219440.4	90548.78	10403.56	25241.44	36968.14	31234.96
Hydroxytetradecanoyl carnitine	56108.28	46424.54	215768.9	33716.86	53372.82	986094.5	61554.98	12748.07	17487.59	192046.1	243892	0	29888.26	23960.77	135677.1	49421.5	183605.6	27925.31	27041.65	349672.8	49430.8	33690.21	43207.07	244038.1	50976.11	86434.05	97679.46	338990.7	206117.2
Hydroxyhexadecanoyl carnitine	256031.4	82383.34	505119.6	85744.55	200171.8	2054486	143726.9	16373.98	33943.98	427453.7	641064.3	8442.192	33012.73	37492.94	335189	189973.9	817315.8	49773.71	51588.84	1172444	81325.81	83492.48	117681.9	783167.1	109317.8	151447	155970.9	521716.1	399111.9
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Kegg ID	M/Z	r.t.
L-alanine	C00041	90.0556	0.22
L-arginine	C00062	175.1190	0.17
L-glutamate	C00025	148.0604	0.17
L-glutamine	C00064	147.0762	0.18
L-histidine	C00135	156.0764	0.18
L-leucine	C00123	132.1018	0.19
L-lysine	C00047	147.1125	0.17
L-phenylalanine	C00079	166.0859	0.26
L-proline	C00148	116.0709	0.17
L-serine	C00065	106.0501	0.17
L-threonine	C00188	120.0656	0.18
L-tryptophan	C00078	205.0970	0.41
L-tyrosine	C00082	182.0809	0.19
L-valine	C00183	118.0865	0.19
AMP	C00020	348.0695	0.22
Cytidine	C00475	244.0954	0.63
Nicotinamide	C00153	123.0555	0.18
Glutathione	C00051	308.0901	0.20
Spermidine	C00315	146.1650	0.15
Spermine	C00750	203.2227	0.15
Creatine	C00300	132.0769	0.17
Guanidinoacetate	C00581	118.0614	0.17
Pantothenate	C00864	220.1175	0.32
Pantetheine	C00831	279.1414	0.74
Indole	C00463	118.0654	0.81
Indole-3-acetaldehyde	C00637	160.0754	0.21
L-Adrenaline	C00788	184.0949	0.15
Serotonin	C00780	177.1018	0.19
Sphingosine	C00319	300.2891	0.78
Sphingosine 1-phosphate	C06124	380.2552	0.77
Acetylcholine	C01996	146.1173	0.16
Choline	C00114	104.1074	0.16
Sphinganine 1-phosphate	C01120	382.2708	0.78
L-Carnitine	C00318	162.1122	0.17
propionyl-carnitine (acyl-C3)	C03017	218.1385	0.18
butanoyl-l-carnitine (acyl-C4)	C02862	232.1542	0.36
acyl-C4-OH (Hydroxybutyrylcarnitine)	HMDB13127	248.1488	0.20
hexanoyl-L-carnitine (acyl-C6)	HMDB00756	260.1855	0.63
O-dodecanoyl-carnitine (acyl-C12)	HMDB02250	344.2788	0.75
O-tetradecanoyl-L-carnitine (acyl-C14)	HMDB05066	372.3102	0.78
Tetradecenoyl Carnitine (acyl-C14:1)	HMDB13329	370.2946	0.76
L-Palmitoylcarnitine (acyl-C16)	C02990	400.3411	0.83
Hexadecenoyl-carnitine (acyl-C16:1)	HMDB06317	398.3258	0.80
O-octadecenoyl-L-carnitine (acyl-C18:1)	HMDB06351	426.3567	0.84
acyl-C18:2 (Linoleoyl-CoA)	HMDB01064	424.3410	0.81
acyl-C18:2-OH	ac123	440.3368	0.75
acyl-C20:4	ac125	448.3410	0.81
Acetylcarnitine	HMDB0000201	204.1229	0.172105
Isovalerylcarnitine	HMDB0000688	246.1698	0.6123381
Hexenoylcarnitine	HMDB0013161	258.1697	0.6563342
Hexanoylcarnitine	HMDB0000705	260.1855	0.6275252
Dimethylheptanoyl carnitine	HMDB0006320	302.2322	0.8198106
Pimelylcarnitine	HMDB0013328	304.1752	0.6294311
Hydroxyoctanoyl carnitine	HMDB0061634	304.211	0.6134121
Decanoylcarnitine	HMDB0000651	316.2478	0.7397916
Hydroxynonanoyl carnitine	HMDB0061635	318.2267	0.6402744
Dimethylnonanoyl carnitine	HMDB0006202	330.2632	0.8124963
Hydroxydecanoyl carnitine	HMDB0061636	332.2427	0.6854022
Hydroxydodecanoyl carnitine	HMDB0061638	360.2733	0.7055764
Tetradecenoylcarnitine	HMDB0062588	370.2946	0.759873
Tetradecanoylcarnitine	HMDB0005066	372.3103	0.7853739
Hydroxytetradecenoylcarnitine	HMDB0013330	386.2892	0.7253172
Pentadecanoylcarnitine	HMDB0062517	386.3256	0.8065909
Hydroxytetradecanoyl carnitine	HMDB0061640	388.3046	0.734615
Hydroxyhexadecanoyl carnitine	HMDB0061642	416.3359	0.7778495
METABOLITES_END
#END