#METABOLOMICS WORKBENCH cendalfr_20230605_111249 DATATRACK_ID:4064 STUDY_ID:ST002726 ANALYSIS_ID:AN004419 PROJECT_ID:PR001691
VERSION             	1
CREATED_ON             	June 6, 2023, 9:34 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 (Spleen)
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           	-	30	Factor:WT	RAW_FILE_NAME=F2-94-30
SUBJECT_SAMPLE_FACTORS           	-	31	Factor:WT	RAW_FILE_NAME=F2-94-31
SUBJECT_SAMPLE_FACTORS           	-	32	Factor:WT	RAW_FILE_NAME=F2-94-32
SUBJECT_SAMPLE_FACTORS           	-	33	Factor:WT	RAW_FILE_NAME=F2-94-33
SUBJECT_SAMPLE_FACTORS           	-	34	Factor:WT	RAW_FILE_NAME=F2-94-34
SUBJECT_SAMPLE_FACTORS           	-	35	Factor:WT	RAW_FILE_NAME=F2-94-35
SUBJECT_SAMPLE_FACTORS           	-	36	Factor:WT	RAW_FILE_NAME=F2-94-36
SUBJECT_SAMPLE_FACTORS           	-	37	Factor:WT	RAW_FILE_NAME=F2-94-37
SUBJECT_SAMPLE_FACTORS           	-	38	Factor:WT	RAW_FILE_NAME=F2-94-38
SUBJECT_SAMPLE_FACTORS           	-	39	Factor:WT	RAW_FILE_NAME=F2-94-39
SUBJECT_SAMPLE_FACTORS           	-	40	Factor:WT	RAW_FILE_NAME=F2-94-40
SUBJECT_SAMPLE_FACTORS           	-	41	Factor:Berk	RAW_FILE_NAME=F2-94-41
SUBJECT_SAMPLE_FACTORS           	-	42	Factor:Berk	RAW_FILE_NAME=F2-94-42
SUBJECT_SAMPLE_FACTORS           	-	43	Factor:Berk	RAW_FILE_NAME=F2-94-43
SUBJECT_SAMPLE_FACTORS           	-	44	Factor:Berk	RAW_FILE_NAME=F2-94-44
SUBJECT_SAMPLE_FACTORS           	-	45	Factor:Berk	RAW_FILE_NAME=F2-94-45
SUBJECT_SAMPLE_FACTORS           	-	46	Factor:Berk	RAW_FILE_NAME=F2-94-46
SUBJECT_SAMPLE_FACTORS           	-	47	Factor:Berk	RAW_FILE_NAME=F2-94-47
SUBJECT_SAMPLE_FACTORS           	-	48	Factor:Berk	RAW_FILE_NAME=F2-94-48
SUBJECT_SAMPLE_FACTORS           	-	49	Factor:Berk	RAW_FILE_NAME=F2-94-49
SUBJECT_SAMPLE_FACTORS           	-	50	Factor:Berk	RAW_FILE_NAME=F2-94-50
SUBJECT_SAMPLE_FACTORS           	-	51	Factor:Beta Thal	RAW_FILE_NAME=F2-94-51
SUBJECT_SAMPLE_FACTORS           	-	52	Factor:Beta Thal	RAW_FILE_NAME=F2-94-52
SUBJECT_SAMPLE_FACTORS           	-	53	Factor:Beta Thal	RAW_FILE_NAME=F2-94-53
SUBJECT_SAMPLE_FACTORS           	-	54	Factor:Beta Thal	RAW_FILE_NAME=F2-94-54
SUBJECT_SAMPLE_FACTORS           	-	55	Factor:Beta Thal	RAW_FILE_NAME=F2-94-55
SUBJECT_SAMPLE_FACTORS           	-	56	Factor:Beta Thal	RAW_FILE_NAME=F2-94-56
SUBJECT_SAMPLE_FACTORS           	-	57	Factor:Beta Thal	RAW_FILE_NAME=F2-94-57
SUBJECT_SAMPLE_FACTORS           	-	58	Factor:Beta Thal	RAW_FILE_NAME=F2-94-58
SUBJECT_SAMPLE_FACTORS           	-	59	Factor:Beta Thal	RAW_FILE_NAME=F2-94-59
SUBJECT_SAMPLE_FACTORS           	-	60	Factor:Beta Thal	RAW_FILE_NAME=F2-94-60
#COLLECTION
CO:COLLECTION_SUMMARY            	The spleen organ tissue were harvested, finely minced, and each organ placed
CO:COLLECTION_SUMMARY            	individually in 2mL Eppendorf tubes containing 1mL of DMEM with Collagenase D
CO:COLLECTION_SUMMARY            	(Sigma Aldrich, product #11088866001). The tissues were incubated at 37C with
CO:COLLECTION_SUMMARY            	agitation for 30 minutes. After incubation, 100 uL of 0.1M EDTA was added to the
CO:COLLECTION_SUMMARY            	tissue-containing tubes and placed on ice. A single cell suspension was created
CO:COLLECTION_SUMMARY            	by addition of Hanks buffered salt solution (HBSS, Corning, product #MT21022CV),
CO:COLLECTION_SUMMARY            	passing through a 100 um filter, and collected in a 15 mL conical tube. The cell
CO:COLLECTION_SUMMARY            	suspension was spun at 500g for 5 minutes and the supernatant discarded. The
CO:COLLECTION_SUMMARY            	remaining tissue/cell solution was resuspended in 5ml of RBC lysis buffer
CO:COLLECTION_SUMMARY            	(Invitrogen eBiosciences, product #00-4333-57), incubated at room temperature
CO:COLLECTION_SUMMARY            	for 15 minutes, and centrifuged at 500g for 5 minutes, this step was repeated if
CO:COLLECTION_SUMMARY            	RBC presence was sustained. Next, the cells were washed with Miltenyi buffer
CO:COLLECTION_SUMMARY            	(HBSS, 0.5M EDTA, Fetal bovine serum), resuspended in 180uL Miltenyi buffer, and
CO:COLLECTION_SUMMARY            	incubated on ice with CD11b Microbeads (Miltenyi Biotech, product #130-093-636)
CO:COLLECTION_SUMMARY            	for 15minutes. Positive cells were isolated using magnetic LS columns (Miltenyi
CO:COLLECTION_SUMMARY            	Biotech, product #130-042-401), collected in 2 mL Eppendorf tubes, counted, and
CO:COLLECTION_SUMMARY            	then final pellet aliquots were frozen in liquid nitrogen and stored at -80C.
CO:COLLECTION_SUMMARY            	continuously using LabScribe2 and analyzed offline.
CO:SAMPLE_TYPE                   	Macrophages
#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 macrophages were extracted in methanol:acetonitrile:water (5:3:2 v/v/v
SP:SAMPLEPREP_SUMMARY            	– at a 1x10^6 cells/ml) ). The samples were vortexed for 30mins at 4°C. The
SP:SAMPLEPREP_SUMMARY            	samples were then spun down at 18,213 g for 10 minutes, 4°C and 50uL of
SP:SAMPLEPREP_SUMMARY            	supernatant was transferred to 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                     	10% 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	30	31	32	33	34	35	36	37	38	39	40	41	42	43	44	45	46	47	48	49	50	51	52	53	54	55	56	57	58	59	60
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: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
L-alanine	2.23E+06	8.80E+05	5.62E+05	1.90E+06	5.48E+05	1.62E+06	1.33E+06	1.25E+06	0.00E+00	1.25E+06	9.96E+05	6.44E+05	4.40E+05	5.98E+05	1.68E+06	6.12E+05	7.81E+05	3.17E+06	4.94E+05	5.14E+05	1.06E+06	6.50E+05	6.22E+05	4.57E+05	5.01E+05	9.02E+05	4.68E+05	1.54E+06	1.00E+06	1.02E+06	1.32E+06
L-arginine	2.68E+05	7.75E+05	3.12E+05	2.52E+06	3.77E+05	1.64E+06	1.53E+06	1.33E+06	3.74E+05	1.42E+06	1.43E+06	2.03E+05	8.47E+04	6.67E+04	9.39E+04	4.17E+05	6.31E+05	2.66E+06	1.53E+05	1.11E+05	1.14E+06	3.70E+05	7.98E+04	7.08E+04	1.05E+05	1.07E+06	9.51E+04	1.05E+06	1.09E+06	6.92E+05	4.36E+05
L-asparagine	1.38E+05	7.26E+04	3.15E+04	1.41E+05	1.48E+04	7.95E+04	1.08E+05	8.33E+04	1.75E+04	5.90E+04	6.67E+04	2.82E+04	2.18E+04	2.01E+04	2.54E+04	1.70E+04	5.63E+04	2.73E+05	2.07E+04	2.40E+04	7.11E+04	2.01E+04	2.34E+04	1.76E+04	1.56E+04	4.43E+04	1.84E+04	7.01E+04	7.45E+04	6.15E+04	3.71E+04
L-glutamate	7.48E+05	8.74E+05	2.48E+05	1.30E+06	3.08E+05	1.11E+06	1.27E+06	1.27E+06	2.61E+05	1.05E+06	8.77E+05	1.45E+05	1.46E+05	1.49E+05	2.23E+05	2.56E+05	3.44E+05	1.98E+06	1.20E+05	1.04E+04	4.06E+05	3.30E+05	1.43E+05	1.54E+05	2.38E+05	7.94E+05	1.73E+05	6.96E+05	4.02E+05	4.70E+05	1.90E+05
L-glutamine	1.15E+05	1.21E+05	1.16E+05	4.83E+05	6.42E+04	3.15E+05	1.93E+05	2.01E+05	8.63E+04	3.03E+05	2.53E+05	6.40E+04	9.02E+04	4.82E+04	1.11E+05	1.12E+05	8.13E+04	8.11E+05	3.48E+04	3.45E+03	1.22E+05	8.15E+04	5.30E+04	5.84E+04	9.09E+04	1.51E+05	5.90E+04	1.20E+05	1.67E+05	1.85E+05	1.05E+05
L-histidine	1.72E+06	2.35E+05	1.69E+05	5.42E+05	1.40E+05	3.76E+05	4.67E+05	3.73E+05	1.64E+05	3.41E+05	3.80E+05	1.73E+05	9.00E+04	8.55E+04	1.94E+05	1.71E+05	1.87E+05	8.74E+05	1.31E+05	6.39E+04	4.32E+05	2.60E+05	9.95E+04	1.83E+05	3.06E+05	2.80E+05	1.94E+05	2.68E+05	2.28E+05	1.62E+05	1.41E+05
L-leucine	8.51E+06	1.86E+06	1.44E+06	6.21E+06	1.71E+06	4.56E+06	4.60E+06	3.10E+06	2.26E+06	7.24E+06	3.00E+06	2.19E+06	1.99E+06	1.42E+06	1.53E+06	1.51E+06	1.89E+06	8.75E+06	3.37E+06	1.18E+06	4.81E+06	2.19E+06	8.24E+05	2.11E+06	7.96E+06	3.29E+06	1.14E+06	5.09E+06	3.21E+06	3.40E+06	2.68E+06
L-lysine	7.08E+05	2.23E+05	7.50E+04	5.70E+05	1.34E+05	4.67E+05	3.83E+05	3.05E+05	1.14E+05	5.33E+05	4.14E+05	5.50E+04	5.05E+04	4.50E+04	1.14E+05	1.64E+05	1.96E+05	1.72E+06	9.00E+04	3.32E+04	3.05E+05	1.40E+05	6.39E+04	4.03E+04	9.82E+04	3.44E+05	5.50E+04	3.62E+05	4.17E+05	2.90E+05	1.23E+05
L-methionine	3.32E+05	1.33E+05	3.13E+04	7.68E+05	9.52E+04	4.04E+05	3.76E+05	2.21E+05	2.31E+04	1.32E+05	9.27E+04	4.53E+03	2.49E+03	1.83E+03	2.53E+04	4.68E+04	1.67E+05	1.22E+06	5.52E+03	1.34E+03	1.35E+05	5.01E+04	2.44E+03	1.54E+03	2.22E+03	8.89E+04	0.00E+00	5.73E+05	3.78E+05	3.31E+05	4.72E+04
L-phenylalanine	4.40E+06	5.58E+05	4.88E+05	1.48E+06	3.44E+05	1.20E+06	1.34E+06	7.75E+05	1.03E+06	3.49E+06	1.39E+06	1.10E+06	1.65E+06	7.28E+05	5.42E+05	6.83E+05	4.02E+05	2.35E+06	1.82E+06	5.82E+05	1.87E+06	1.23E+06	6.59E+05	1.49E+06	7.27E+06	1.63E+06	5.84E+05	1.04E+06	9.15E+05	9.87E+05	1.28E+06
L-proline	5.36E+06	2.20E+06	8.81E+05	4.60E+06	1.18E+06	3.44E+06	3.56E+06	3.30E+06	8.53E+05	2.99E+06	2.62E+06	6.32E+05	5.98E+05	5.52E+05	1.02E+06	8.94E+05	2.02E+06	6.20E+06	5.88E+05	1.47E+05	2.75E+06	1.38E+06	6.27E+05	7.96E+05	1.43E+06	2.20E+06	9.05E+05	2.76E+06	1.67E+06	1.46E+06	7.37E+05
L-serine	1.10E+06	1.30E+05	9.28E+04	2.67E+05	1.16E+05	1.58E+05	2.72E+05	2.41E+05	5.09E+04	1.29E+05	1.56E+05	4.81E+04	2.95E+04	2.71E+04	6.97E+04	6.92E+04	1.14E+05	5.89E+05	4.80E+04	3.73E+04	2.90E+05	1.38E+05	4.93E+04	1.08E+05	1.45E+05	1.56E+05	1.29E+05	2.29E+05	1.41E+05	1.42E+05	6.08E+04
L-threonine	7.41E+05	1.71E+05	7.69E+04	4.20E+05	1.29E+05	2.86E+05	3.04E+05	3.00E+05	6.16E+04	2.81E+05	2.36E+05	6.60E+04	3.41E+04	7.01E+04	8.81E+04	8.79E+04	2.15E+05	9.02E+05	5.43E+04	5.62E+04	2.88E+05	1.28E+05	9.58E+04	6.26E+04	1.26E+05	2.19E+05	7.46E+04	3.67E+05	2.67E+05	2.02E+05	9.26E+04
L-tryptophan	1.85E+06	1.56E+05	1.87E+05	1.64E+05	9.63E+04	2.59E+05	3.23E+05	2.03E+05	4.06E+05	9.86E+05	3.86E+05	4.74E+05	5.15E+05	2.58E+05	1.61E+05	1.78E+05	6.71E+04	1.49E+05	6.44E+05	1.71E+05	5.17E+05	3.86E+05	1.23E+05	5.79E+05	1.79E+06	5.63E+05	1.99E+05	1.13E+05	1.00E+05	8.45E+04	2.21E+05
L-tyrosine	1.18E+06	1.81E+05	8.48E+04	5.44E+05	1.32E+05	3.05E+05	4.47E+05	3.24E+05	1.39E+05	4.68E+05	1.95E+05	1.89E+05	1.60E+05	1.18E+05	1.25E+05	1.16E+05	1.68E+05	8.49E+05	2.29E+05	9.08E+04	3.59E+05	1.37E+05	1.30E+05	1.99E+05	6.96E+05	2.93E+05	1.39E+05	4.40E+05	3.72E+05	3.44E+05	1.37E+05
L-valine	9.37E+06	8.08E+06	3.58E+06	9.42E+06	4.09E+06	8.07E+06	9.30E+06	9.48E+06	3.68E+06	6.76E+06	5.86E+06	2.99E+06	3.57E+06	2.92E+06	4.78E+06	5.64E+06	9.94E+06	1.95E+07	2.80E+06	1.88E+06	6.76E+06	6.37E+06	4.18E+06	5.31E+06	6.34E+06	7.27E+06	3.58E+06	9.27E+06	8.55E+06	1.10E+07	3.92E+06
AMP	3.36E+04	6.53E+04	1.60E+03	1.57E+05	7.31E+04	1.19E+05	1.11E+05	8.10E+04	1.90E+03	1.28E+05	5.29E+04	0.00E+00	0.00E+00	0.00E+00	3.67E+03	5.79E+03	4.66E+04	2.35E+05	2.03E+03	6.40E+03	4.28E+04	0.00E+00	1.84E+03	0.00E+00	0.00E+00	5.45E+04	1.83E+03	1.32E+05	5.73E+04	4.57E+04	9.55E+03
Cytidine	2.13E+05	3.16E+04	4.83E+04	2.80E+04	3.91E+04	2.72E+04	6.31E+04	4.47E+04	4.86E+04	4.89E+04	7.05E+04	2.81E+05	1.71E+05	5.68E+04	6.43E+04	5.96E+04	2.82E+04	7.53E+04	1.42E+05	1.14E+05	9.92E+04	8.15E+04	3.51E+04	1.61E+05	5.61E+05	1.14E+05	8.57E+04	4.27E+04	4.40E+04	3.46E+04	4.30E+04
Allantoate	5.16E+05	1.52E+04	2.16E+04	3.04E+04	1.57E+04	3.16E+04	4.10E+04	2.95E+04	1.74E+04	1.51E+04	1.54E+04	1.49E+04	1.34E+04	9.23E+03	2.07E+04	5.42E+03	1.22E+04	7.37E+04	3.16E+04	6.08E+03	7.74E+04	5.25E+04	1.46E+04	3.26E+04	5.37E+04	4.78E+04	3.03E+04	4.07E+04	1.23E+04	1.18E+04	1.68E+04
Nicotinamide	2.26E+06	2.40E+06	7.01E+05	2.23E+06	1.15E+06	3.00E+06	2.87E+06	3.19E+06	1.36E+06	7.12E+06	4.42E+06	6.42E+05	3.70E+05	1.35E+06	1.01E+06	1.22E+06	1.30E+06	3.35E+06	6.86E+05	3.83E+05	1.58E+06	1.63E+06	4.97E+05	3.61E+05	3.57E+05	2.81E+06	3.51E+05	2.06E+06	1.15E+06	1.13E+06	7.18E+05
Nicotinate ribonucleotide	8.63E+06	6.82E+06	9.49E+06	4.79E+06	9.35E+06	7.53E+06	9.46E+06	7.64E+06	8.13E+06	9.40E+06	8.74E+06	1.03E+07	1.04E+07	9.59E+06	9.58E+06	8.52E+06	6.95E+06	1.64E+06	1.20E+07	4.68E+04	8.71E+04	1.07E+07	7.56E+06	1.17E+07	1.09E+07	8.81E+06	9.17E+06	2.98E+06	5.74E+06	5.02E+06	7.69E+06
Glutathione	1.67E+05	5.93E+04	2.41E+04	2.50E+04	3.69E+04	2.96E+04	4.84E+04	6.60E+04	4.41E+04	4.50E+05	3.94E+05	0.00E+00	0.00E+00	0.00E+00	8.13E+03	6.58E+04	1.38E+05	7.17E+05	1.58E+04	1.21E+04	2.49E+05	9.44E+04	0.00E+00	0.00E+00	0.00E+00	9.10E+03	0.00E+00	1.62E+05	3.60E+04	5.17E+04	1.35E+04
Spermidine	1.64E+06	1.08E+06	1.72E+06	6.85E+05	3.56E+06	2.07E+06	6.87E+05	1.13E+06	2.53E+06	3.92E+06	1.76E+06	1.77E+06	1.99E+06	2.06E+06	2.80E+06	3.34E+06	1.26E+06	6.81E+05	1.80E+06	1.90E+06	1.96E+06	2.13E+06	2.00E+06	2.01E+06	1.57E+06	2.21E+06	2.43E+06	3.98E+05	6.32E+05	5.41E+05	1.93E+06
Spermine	1.70E+05	6.36E+04	1.65E+05	1.18E+04	2.13E+05	8.52E+04	4.12E+04	3.57E+04	3.68E+05	3.99E+05	1.93E+05	2.75E+05	3.34E+05	3.14E+05	1.89E+05	4.02E+05	2.39E+04	9.97E+03	2.25E+05	2.82E+05	1.60E+05	2.38E+05	9.27E+04	3.62E+05	2.48E+05	2.56E+05	1.52E+05	0.00E+00	1.08E+04	6.38E+03	1.62E+05
Creatine	1.42E+06	1.22E+06	1.08E+06	2.11E+06	8.08E+05	1.73E+06	1.72E+06	2.28E+06	1.15E+06	2.14E+06	1.60E+06	7.35E+05	9.11E+05	6.54E+05	1.19E+06	1.41E+06	1.31E+06	2.33E+06	6.25E+05	7.10E+04	5.63E+05	1.20E+06	4.88E+05	7.34E+05	1.05E+06	1.37E+06	6.08E+05	1.33E+06	7.90E+05	9.85E+05	8.48E+05
Creatinine	7.42E+05	6.50E+05	8.03E+05	4.20E+05	2.71E+05	8.33E+05	7.79E+05	7.70E+05	9.48E+05	8.61E+05	8.54E+05	9.41E+05	9.96E+05	8.20E+05	8.35E+05	7.98E+05	2.54E+05	1.84E+05	7.16E+05	1.22E+05	4.07E+05	9.26E+05	7.02E+05	9.21E+05	1.21E+06	7.39E+05	7.19E+05	1.03E+06	1.89E+05	5.79E+05	8.24E+05
Guanidinoacetate	2.48E+04	9.25E+04	3.07E+04	3.84E+05	4.40E+04	1.64E+05	2.03E+05	1.60E+05	2.39E+04	1.45E+05	1.59E+05	4.71E+03	4.88E+03	3.33E+03	1.64E+04	5.71E+04	1.79E+05	9.01E+05	5.07E+03	2.48E+03	7.65E+04	8.32E+04	5.84E+03	4.83E+03	4.38E+03	9.20E+04	2.94E+03	1.22E+05	1.32E+05	1.25E+05	1.98E+04
Pantothenate	1.29E+05	7.34E+04	9.32E+04	3.55E+04	2.28E+04	9.57E+04	1.30E+05	1.13E+05	3.79E+05	3.83E+05	2.18E+05	2.98E+05	4.91E+05	2.67E+05	6.34E+04	1.39E+05	1.96E+04	1.45E+04	3.78E+05	7.47E+03	2.15E+04	2.10E+05	8.78E+04	4.14E+05	8.42E+05	1.89E+05	1.08E+05	4.14E+04	1.49E+04	4.10E+04	1.68E+05
Pantetheine	9.99E+05	7.13E+04	1.62E+05	1.32E+04	5.34E+04	2.95E+04	1.08E+05	1.15E+05	1.43E+05	8.84E+04	1.80E+05	3.11E+05	5.21E+05	8.88E+04	9.75E+04	1.04E+05	2.37E+04	9.63E+04	2.57E+05	1.50E+05	5.59E+05	1.53E+05	1.37E+04	3.33E+05	7.70E+05	2.67E+05	1.86E+05	6.08E+04	2.87E+04	4.23E+04	8.50E+04
L-Methionine S-oxide	2.07E+05	7.07E+04	3.13E+04	2.09E+05	3.53E+04	1.41E+05	1.24E+05	6.10E+04	5.73E+04	1.64E+05	8.62E+04	1.90E+04	1.83E+04	1.70E+04	3.18E+04	3.94E+04	4.25E+04	2.20E+05	4.10E+04	1.28E+04	6.74E+04	4.36E+04	1.38E+04	2.25E+04	7.44E+04	8.68E+04	1.98E+04	9.13E+04	7.92E+04	6.53E+04	4.92E+04
Indole	1.79E+05	1.67E+05	1.56E+05	1.80E+05	1.89E+05	2.29E+05	1.70E+05	2.13E+05	1.70E+05	1.59E+05	1.92E+05	2.21E+05	2.10E+05	1.77E+05	1.98E+05	2.13E+05	2.16E+05	1.77E+05	1.82E+05	1.72E+05	1.82E+05	2.10E+05	1.61E+05	1.89E+05	1.89E+05	2.40E+05	1.88E+05	1.56E+05	1.70E+05	1.73E+05	1.96E+05
L-Adrenaline	2.09E+05	3.97E+05	5.64E+04	5.37E+05	1.90E+05	5.16E+05	5.71E+05	6.22E+05	1.63E+05	7.20E+05	2.74E+05	4.68E+04	2.09E+04	3.97E+04	9.97E+04	8.76E+04	5.84E+05	7.07E+05	5.81E+04	6.25E+03	1.94E+05	1.93E+05	3.05E+04	4.28E+04	3.38E+04	2.82E+05	1.03E+04	5.04E+05	3.54E+05	4.44E+05	1.24E+05
Serotonin	4.10E+04	1.81E+04	1.32E+04	6.53E+03	8.47E+03	1.59E+04	1.36E+04	2.49E+04	2.05E+04	2.90E+04	2.14E+04	3.24E+04	4.76E+04	2.49E+04	1.35E+04	2.20E+04	1.75E+04	2.36E+04	2.06E+04	1.28E+04	4.62E+04	2.09E+04	1.56E+04	2.07E+04	5.98E+04	1.28E+04	2.88E+04	1.14E+04	6.52E+03	7.86E+03	1.62E+05
Ectoine	4.88E+04	4.57E+04	4.69E+04	4.84E+04	4.22E+04	4.40E+04	4.83E+04	5.57E+04	3.96E+04	4.16E+04	5.17E+04	6.69E+04	3.94E+04	7.16E+04	5.85E+04	4.66E+04	4.31E+04	3.11E+04	4.49E+04	2.60E+04	3.02E+04	3.95E+04	7.27E+04	4.36E+04	0.00E+00	4.14E+04	5.28E+04	5.94E+04	4.47E+04	4.62E+04	5.66E+04
Sphingosine	5.24E+06	1.21E+06	1.06E+06	2.58E+06	2.74E+06	2.72E+06	2.04E+06	2.44E+06	1.61E+06	4.96E+06	4.96E+06	1.50E+06	2.38E+06	3.00E+06	1.68E+06	1.65E+06	8.48E+05	1.24E+06	1.16E+06	2.20E+06	1.65E+06	8.84E+05	2.11E+06	1.56E+06	4.84E+06	2.47E+06	1.69E+06	5.89E+05	1.27E+06	9.90E+05	7.02E+06
Sphingosine 1-phosphate	4.39E+04	2.29E+04	3.07E+04	2.66E+04	6.36E+04	4.59E+04	5.61E+04	7.63E+04	6.15E+04	8.95E+04	6.60E+04	6.52E+03	3.91E+04	3.84E+04	9.88E+04	4.67E+04	1.98E+04	1.77E+04	2.45E+04	2.64E+04	7.62E+04	3.70E+04	5.19E+04	2.45E+04	4.38E+04	3.47E+04	7.04E+04	2.66E+04	2.06E+04	2.77E+04	1.04E+05
Acetylcholine	1.26E+05	2.09E+05	1.16E+05	2.91E+05	1.30E+05	2.30E+05	3.10E+05	2.52E+05	5.80E+04	2.55E+05	2.19E+05	5.86E+04	4.66E+04	5.01E+04	1.51E+05	2.30E+05	3.10E+05	6.70E+05	5.33E+04	1.72E+04	2.70E+05	1.48E+05	4.99E+04	3.47E+04	2.39E+04	1.66E+05	5.39E+04	2.76E+05	2.76E+05	2.80E+05	1.06E+05
Choline	1.03E+07	5.43E+06	4.31E+06	1.62E+07	3.09E+06	1.31E+07	1.75E+07	8.42E+06	4.76E+06	1.40E+07	1.44E+07	1.84E+06	1.78E+06	1.55E+06	4.73E+06	4.81E+06	5.25E+06	1.50E+07	2.81E+06	1.63E+06	1.14E+07	5.53E+06	2.02E+06	2.98E+06	2.77E+06	8.54E+06	1.99E+06	6.54E+06	4.90E+06	8.16E+06	2.23E+06
Sphinganine 1-phosphate	1.24E+04	1.31E+04	3.43E+04	0.00E+00	1.16E+04	8.46E+03	4.41E+03	1.70E+04	1.31E+04	1.50E+04	7.05E+03	6.39E+03	4.45E+03	6.77E+03	3.25E+04	8.01E+03	2.11E+04	0.00E+00	1.00E+04	9.50E+03	3.40E+04	2.55E+04	3.30E+04	0.00E+00	1.62E+04	3.95E+03	2.68E+04	1.72E+04	1.49E+04	4.34E+03	1.19E+05
L-Carnitine	1.87E+06	3.07E+06	6.63E+05	3.15E+06	1.18E+06	3.43E+06	3.91E+06	4.37E+06	1.21E+06	5.80E+06	3.13E+06	2.02E+05	2.15E+05	1.98E+05	7.99E+05	1.37E+06	2.63E+06	3.79E+06	4.11E+05	1.66E+05	3.82E+06	1.20E+06	1.75E+05	2.15E+05	2.83E+05	2.59E+06	1.79E+05	1.87E+06	1.66E+06	1.76E+06	1.01E+06
propionyl-carnitine (acyl-C3)	6.86E+04	1.22E+05	6.81E+04	2.16E+05	7.74E+04	2.61E+05	1.96E+05	1.69E+05	8.39E+04	2.64E+05	1.58E+05	7.71E+04	7.99E+04	5.17E+04	8.75E+04	8.05E+04	1.33E+05	2.49E+05	6.67E+04	1.21E+04	6.56E+04	6.55E+04	4.92E+04	5.50E+04	1.20E+05	7.30E+04	3.71E+04	5.42E+04	6.38E+04	8.13E+04	4.86E+04
butanoyl-l-carnitine (acyl-C4)	3.78E+04	2.81E+04	2.83E+04	2.19E+04	1.55E+04	6.32E+04	3.99E+04	2.91E+04	7.50E+04	1.71E+05	4.63E+04	4.71E+04	7.04E+04	4.26E+04	2.64E+04	2.94E+04	1.94E+04	1.63E+04	6.76E+04	6.40E+03	2.72E+04	4.61E+04	1.50E+04	5.46E+04	1.35E+05	6.87E+04	1.67E+04	1.35E+04	1.33E+04	9.58E+03	2.61E+04
acyl-C4-OH (Hydroxybutyrylcarnitine)	6.80E+04	9.01E+04	9.22E+03	7.02E+04	3.53E+04	9.80E+04	1.22E+05	9.85E+04	3.69E+04	1.56E+05	9.23E+04	5.30E+03	2.94E+03	9.99E+03	1.09E+04	1.17E+04	7.95E+04	1.53E+05	1.07E+04	5.53E+03	3.38E+04	2.81E+04	2.78E+03	2.16E+03	4.28E+03	2.80E+04	1.91E+03	5.18E+04	2.27E+04	3.51E+04	1.34E+04
hexanoyl-L-carnitine (acyl-C6)	9.87E+04	4.88E+04	3.85E+04	4.48E+04	3.61E+04	9.19E+04	9.74E+04	8.59E+04	7.19E+04	2.47E+05	7.95E+04	6.09E+04	5.24E+04	3.01E+04	8.89E+04	1.10E+05	1.20E+05	8.67E+04	9.20E+04	8.95E+03	1.10E+05	1.98E+05	2.16E+04	5.43E+04	6.82E+04	9.61E+04	2.51E+04	3.55E+04	2.82E+04	4.11E+04	4.21E+04
O-dodecanoyl-carnitine (acyl-C12)	8.08E+03	9.16E+03	1.74E+04	6.69E+03	1.46E+04	3.50E+04	1.92E+04	1.59E+04	3.65E+04	4.37E+04	4.00E+04	5.34E+03	3.06E+04	0.00E+00	4.86E+04	6.59E+04	8.77E+04	4.36E+04	7.40E+04	4.46E+03	2.33E+04	5.42E+04	8.64E+03	3.45E+03	5.30E+03	3.40E+04	0.00E+00	8.73E+04	2.35E+04	1.30E+04	2.87E+04
O-tetradecanoyl-L-carnitine (acyl-C14)	5.41E+04	4.43E+04	1.63E+05	8.58E+04	1.33E+05	1.72E+05	2.22E+05	9.69E+04	1.62E+05	2.44E+05	2.28E+05	7.21E+04	1.84E+05	2.26E+05	2.00E+05	3.29E+05	4.59E+05	4.01E+05	4.69E+05	1.16E+05	3.20E+05	2.17E+05	6.52E+04	4.74E+04	1.08E+05	2.14E+05	5.49E+04	3.60E+05	3.02E+05	1.16E+05	6.09E+05
Tetradecenoyl Carnitine (acyl-C14:1)	1.82E+04	0.00E+00	1.97E+04	5.56E+03	6.12E+03	1.15E+04	2.09E+04	1.79E+04	4.48E+04	1.69E+04	3.11E+04	1.30E+04	1.24E+04	6.45E+03	3.88E+04	4.90E+04	6.68E+04	1.57E+04	8.35E+04	4.95E+03	4.63E+04	4.76E+04	0.00E+00	0.00E+00	9.36E+03	1.89E+04	0.00E+00	7.06E+04	1.39E+04	0.00E+00	2.54E+04
L-Palmitoylcarnitine (acyl-C16)	4.13E+05	4.16E+05	9.41E+05	7.88E+05	7.82E+05	1.13E+06	1.16E+06	8.80E+05	8.79E+05	2.90E+06	1.73E+06	3.52E+05	1.46E+06	2.09E+06	5.21E+05	1.23E+06	1.70E+06	1.88E+06	1.57E+06	1.48E+06	1.52E+06	7.45E+05	8.64E+05	3.70E+05	1.01E+06	1.54E+06	7.64E+05	2.46E+06	1.47E+06	7.75E+05	5.51E+06
Hexadecenoyl-carnitine (acyl-C16:1)	3.76E+04	8.82E+03	5.58E+04	2.10E+04	4.31E+04	5.66E+04	5.69E+04	4.14E+04	1.05E+05	7.21E+04	6.55E+04	4.81E+04	9.51E+04	1.37E+05	8.27E+04	8.39E+04	1.38E+05	7.51E+04	1.43E+05	6.30E+04	1.17E+05	3.71E+04	7.15E+04	5.00E+04	9.65E+04	9.01E+04	6.00E+04	6.29E+04	8.48E+04	3.81E+04	2.17E+05
O-octadecenoyl-L-carnitine (acyl-C18:1)	1.41E+05	5.79E+04	2.80E+05	1.41E+05	2.37E+05	1.83E+05	3.00E+05	1.70E+05	2.97E+05	4.30E+05	2.91E+05	3.65E+05	4.81E+05	9.69E+05	9.47E+04	1.72E+05	4.30E+05	2.30E+05	3.64E+05	5.83E+05	5.28E+05	1.33E+05	4.41E+05	3.01E+05	5.73E+05	3.28E+05	7.40E+05	3.81E+05	3.29E+05	1.20E+05	2.05E+06
acyl-C18:2 (Linoleoyl-CoA)	4.32E+03	2.51E+04	1.13E+05	8.06E+04	5.64E+04	9.57E+04	1.01E+05	7.63E+04	1.16E+05	1.46E+05	1.23E+05	1.78E+05	2.26E+05	4.30E+05	1.32E+05	8.88E+04	1.58E+05	1.78E+05	1.27E+05	5.20E+05	2.16E+05	7.50E+04	3.36E+05	2.11E+05	5.66E+05	1.01E+05	4.95E+05	6.05E+04	1.64E+05	6.37E+04	1.19E+06
acyl-C20:4	3.23E+04	2.11E+04	4.36E+05	8.94E+04	8.52E+04	6.54E+04	7.33E+04	6.78E+04	9.31E+04	2.19E+05	8.98E+04	4.14E+05	6.70E+05	1.11E+06	3.45E+04	1.02E+05	3.61E+05	2.15E+05	3.44E+05	1.37E+06	9.22E+05	7.23E+04	6.03E+05	3.13E+05	6.83E+05	8.33E+04	8.09E+05	1.16E+05	2.46E+05	1.28E+05	4.61E+06
Acetylcarnitine	2483204	2856311	549768.8	3459246	1318800	3252860	4657006	5816940	1074662	5608540	3100428	113373.7	180612.6	72505.15	864115.1	957961.7	1869908	6595048	382524.5	90422.62	819395.3	1388992	93583.34	85894.32	103221.2	2212396	74585.85	1063180	1021713	1503265	217287.3
Isovalerylcarnitine	183608.1	31954.37	37080.94	28277.96	30079.29	47648.39	48388.12	39833.03	55575.98	115921.8	53565.61	73861.79	109192.4	44133.91	111618.1	37282.84	36987.63	26348.26	101040.5	28090.44	57053.51	74259.01	26229.2	80617.51	232523.3	62719.09	40965.36	25173.68	36391.31	33982.82	18051.7
Hexenoylcarnitine	28620.03	22018.52	15122.17	21424.98	17121.61	14409.98	10277.04	27445.91	15195.91	16316.81	7405.535	98076.27	53126.09	19907.45	42693.15	25885.21	18368.31	17841.74	16122.02	16960.52	29837.85	13465.9	19797.9	24637.22	22375.66	17245.37	26502.99	16855.19	17320.79	22456.23	23553.07
Hexanoylcarnitine	98672.46	48758.89	38513.35	44773.26	36105.16	91900.91	97409.23	85939.52	71884.1	246739.9	79547.3	60938.25	52403.19	30142.68	88947.6	109822.3	119847.1	86705.24	92010.12	8945.423	109955.3	197929.8	21575.29	54333.41	68156.62	96113.12	25149.22	35500.97	28244.46	41148.17	42084.21
Dimethylheptanoyl carnitine	43847.06	48749.99	30805.96	62382.25	47274.5	56063.2	53383.51	60730.15	38894.62	43855.46	58615.85	34047.89	66512.41	57893.64	52494.14	63632.4	62857.3	45114.39	36727.31	42060.4	62717.16	69260.88	29144.53	57984.45	49730.54	44953.49	55131.94	59792.75	50978.23	53946.03	38787.01
Pimelylcarnitine	20729.35	13437.97	19362.94	8430.459	13314.21	15013.31	12856.38	14896.05	25660.23	28308.64	22715.78	37264.58	50876.67	32283.56	22410.78	26998.43	5230.255	5044.143	48356.92	54871.89	19637.28	24959.56	11665.27	33707.23	88615.25	31897.24	25010.44	5346.329	5276.772	4847.814	24982.23
Hydroxyoctanoyl carnitine	57094.07	32309.62	27479.27	25246.16	30802.74	49256.53	51848.62	50186.86	68983.49	83721.77	46858.97	136974.5	198573.1	36008.66	27716.96	27009.53	29840.53	53077.73	79167.09	55014.52	66401.62	60965.86	23932.44	70112.07	144954.9	63753.93	42695.59	23286.64	21251.86	19984.61	22600.58
Decanoylcarnitine	9054.413	6812.295	9306.749	16640.36	12960.18	6458.267	15734.5	10965.17	16152.7	26203.25	9301.737	9234.456	8891.762	9140	10890.3	17275.1	24160.47	18763.56	29119.49	42335.87	19629.51	11037.84	5965.793	68283.09	8516.452	15548.1	14689.88	8330.5	21064.33	16484.21	8691.065
Hydroxynonanoyl carnitine	20142.76	13206.48	16128.13	21738.18	22949.48	17524.51	15545.12	26359.99	20742.14	0	13733.01	26251.37	27444.47	22011.61	16694.41	17720.55	21290.88	30756.73	20270.87	10848.48	24399.95	18365.69	20791.47	35390.41	29451.72	23491.08	17747.87	23482.24	22595.19	8066.25	0
Dimethylnonanoyl carnitine	40489.11	36372.42	42450.89	45434.39	66021.45	56646.91	53390.75	70183.97	36332.89	53124.66	44213.05	35095.49	25362.95	23626.7	25971.94	62020.2	47576.94	44999.66	25430.79	28426.82	29347.15	47064.08	38456.33	35299.71	31499.22	49611.33	35853.02	29342.04	51076.63	42518.73	41631.28
Hydroxydecanoyl carnitine	46871.52	14840.59	6953.727	9456.335	16231.07	29799.62	26614.07	36339.98	22501.15	54714.84	7787.56	26569.91	27393.21	7685.086	23856.57	13402.46	15313.59	43396.19	19076.33	8671.356	19324.52	27013.09	4719.125	16322.39	8140.955	16485.4	22526.56	10776.1	8344.124	8757.019	9372.821
Hydroxydodecanoyl carnitine	20323.77	4858.579	11596.88	7227.815	6364.055	24249.19	19212.79	24168.7	14079.86	29206.44	16715.43	5094.947	4917.746	8678.504	8710.265	5059.168	11840.03	21963.35	6390.614	2868.287	5319.506	12326.38	3556.396	0	9212.892	18008.72	8201.561	4122.098	12256.72	9752.471	0
Tetradecenoylcarnitine	18233.9	0	19670.96	5564.208	6121.841	11527.92	20871.72	17863.19	44778.93	16903.25	31089.54	13046.98	12399.27	6447.271	38770.12	48961.03	66792.65	15679.12	83540.84	4945.647	46341.57	47593.39	0	0	9361.941	18894.55	0	70625.05	13858.47	0	25427.48
Tetradecanoylcarnitine	54072.59	44317.42	163108.9	85767.79	133288.6	172307.4	222218.9	96857.76	162173.7	244397	227920.5	72075.45	183542.5	225923	199545.3	328567.5	459452.5	401401.5	469252.2	116248.9	320335.5	217383.3	65235.86	47370.97	108467.2	213857.1	54930.89	360225.4	301945.4	116251.1	609377.6
Hydroxytetradecenoylcarnitine	17719.76	4099.53	3544.438	6379.125	3856.319	22101.69	27560.47	21824.71	11295.75	32856.62	15240.8	4411.908	3924.157	0	4746.848	0	16152.48	26201.55	4463.64	4322.463	0	0	0	0	5823.611	15674.35	0	5806.385	5615.543	0	7705.77
Pentadecanoylcarnitine	14517.68	12884.38	22297.27	13531.51	18814.23	32701.68	34224.02	18555.23	21384.3	34148.97	27548.03	27261.13	22879.57	30707.26	80203.54	36791.82	31392.34	44069.19	41873.39	21451.92	19960.2	16264.55	14712.69	19238.93	21203.88	38355.68	21830.12	16027.96	39668.17	13092.75	97023.34
Hydroxytetradecanoyl carnitine	35619.33	6337.446	21335.25	27344.92	5270.537	43550.97	38662.53	24107.22	28747.98	76922.35	38720	11552.46	0	6874.853	32781.97	21203.46	26579.81	49016.64	24621.62	0	6450.118	25939.47	0	0	0	25193.66	4849.82	26425.85	7299.568	13367.53	15783.45
Hydroxyhexadecanoyl carnitine	61941.86	47373.07	78024.96	73043.77	32693.62	113982.4	102039.3	77409.15	70960.69	203752.5	74132.38	8229.39	81703.3	150536.9	56002.32	71301.08	65081.89	124426.6	110681.8	92463.88	76948.74	64022.72	31961.37	7075.65	64084.39	99487.06	33125.78	99115.41	73354.16	91540.98	534975.9
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	parent	medRt
L-alanine	90.0556	0.22
L-arginine	175.1190	0.17
L-asparagine	133.0605	0.17
L-glutamate	148.0604	0.17
L-glutamine	147.0762	0.18
L-histidine	156.0764	0.18
L-leucine	132.1018	0.19
L-lysine	147.1125	0.17
L-methionine	150.0579	0.19
L-phenylalanine	166.0859	0.26
L-proline	116.0709	0.17
L-serine	106.0501	0.17
L-threonine	120.0656	0.18
L-tryptophan	205.0970	0.41
L-tyrosine	182.0809	0.19
L-valine	118.0865	0.19
AMP	348.0695	0.22
Cytidine	244.0954	0.63
Allantoate	177.0615	0.15
Nicotinamide	123.0555	0.18
Nicotinate ribonucleotide	337.0609	0.21
Glutathione	308.0901	0.20
Spermidine	146.1650	0.15
Spermine	203.2227	0.15
Creatine	132.0769	0.17
Creatinine	114.0664	0.19
Guanidinoacetate	118.0614	0.17
Pantothenate	220.1175	0.32
Pantetheine	279.1414	0.74
L-Methionine S-oxide	166.0527	0.20
Indole	118.0654	0.81
L-Adrenaline	184.0949	0.15
Serotonin	177.1018	0.19
Ectoine	143.0813	0.21
Sphingosine	300.2891	0.78
Sphingosine 1-phosphate	380.2552	0.77
Acetylcholine	146.1173	0.16
Choline	104.1074	0.16
Sphinganine 1-phosphate	382.2708	0.78
L-Carnitine	162.1122	0.17
propionyl-carnitine (acyl-C3)	218.1385	0.18
butanoyl-l-carnitine (acyl-C4)	232.1542	0.36
acyl-C4-OH (Hydroxybutyrylcarnitine)	248.1488	0.20
hexanoyl-L-carnitine (acyl-C6)	260.1855	0.63
O-dodecanoyl-carnitine (acyl-C12)	344.2788	0.75
O-tetradecanoyl-L-carnitine (acyl-C14)	372.3102	0.78
Tetradecenoyl Carnitine (acyl-C14:1)	370.2946	0.76
L-Palmitoylcarnitine (acyl-C16)	400.3411	0.83
Hexadecenoyl-carnitine (acyl-C16:1)	398.3258	0.80
O-octadecenoyl-L-carnitine (acyl-C18:1)	426.3567	0.84
acyl-C18:2 (Linoleoyl-CoA)	424.3410	0.81
acyl-C20:4	448.3410	0.81
Acetylcarnitine	204.1229	0.172105
Isovalerylcarnitine	246.1698	0.6123381
Hexenoylcarnitine	258.1697	0.6563342
Hexanoylcarnitine	260.1855	0.6275252
Dimethylheptanoyl carnitine	302.2322	0.8198106
Pimelylcarnitine	304.1752	0.6294311
Hydroxyoctanoyl carnitine	304.211	0.6134121
Decanoylcarnitine	316.2478	0.7397916
Hydroxynonanoyl carnitine	318.2267	0.6402744
Dimethylnonanoyl carnitine	330.2632	0.8124963
Hydroxydecanoyl carnitine	332.2427	0.6854022
Hydroxydodecanoyl carnitine	360.2733	0.7055764
Tetradecenoylcarnitine	370.2946	0.759873
Tetradecanoylcarnitine	372.3103	0.7853739
Hydroxytetradecenoylcarnitine	386.2892	0.7253172
Pentadecanoylcarnitine	386.3256	0.8065909
Hydroxytetradecanoyl carnitine	388.3046	0.734615
Hydroxyhexadecanoyl carnitine	416.3359	0.7778495
METABOLITES_END
#END