#METABOLOMICS WORKBENCH krjonscher_20220420_103447_mwtab.txt DATATRACK_ID:3210 STUDY_ID:ST002182 ANALYSIS_ID:AN003574 PROJECT_ID:PR001389
VERSION             	1
CREATED_ON             	June 2, 2022, 6:00 pm
#PROJECT
PR:PROJECT_TITLE                 	Protective effects of maternal PQQ on hepatic lipid metabolism throughout the
PR:PROJECT_TITLE                 	lifespan
PR:PROJECT_TYPE                  	Diet study and fetal programming
PR:PROJECT_SUMMARY               	Maternal obesity and consumption of a high-fat diet significantly elevate risk
PR:PROJECT_SUMMARY               	for pediatric non-alcoholic fatty liver disease (NAFLD), affecting 10% of
PR:PROJECT_SUMMARY               	children in the US. Almost half of these children are diagnosed with
PR:PROJECT_SUMMARY               	nonalcoholic steatohepatitis (NASH), a leading etiology for liver transplant.
PR:PROJECT_SUMMARY               	Animal models show that signs of liver injury and perturbed lipid metabolism
PR:PROJECT_SUMMARY               	asso-ciated with NAFLD begin in utero; however, safe dietary therapeutics to
PR:PROJECT_SUMMARY               	blunt developmental programming of NAFLD are unavailable. Using a mouse model of
PR:PROJECT_SUMMARY               	maternal Western-style diet (WD), we previously showed that pyrroloquinoline
PR:PROJECT_SUMMARY               	quinone (PQQ), a potent dietary antioxidant, protected offspring of WD-fed dams
PR:PROJECT_SUMMARY               	from development of NAFLD and NASH. Here, we used untargeted mass
PR:PROJECT_SUMMARY               	spectrometry-based lipidomics to delineate lipotoxic effects of WD on offspring
PR:PROJECT_SUMMARY               	liver and identify lipid targets of PQQ. PQQ exposure during pregnancy altered
PR:PROJECT_SUMMARY               	hepatic lipid profiles of WD-exposed offspring, upregulating peroxisome
PR:PROJECT_SUMMARY               	proliferator-activated receptor (PPAR) α signaling and mitochondrial fatty acid
PR:PROJECT_SUMMARY               	oxidation to markedly attenuate triglyceride accumulation beginning in utero.
PR:PROJECT_SUMMARY               	Surprisingly, the abundance of very long-chain ceramides, important in promoting
PR:PROJECT_SUMMARY               	gut barrier and hepatic function, was significantly elevated in PQQ-treated
PR:PROJECT_SUMMARY               	offspring. PQQ exposure reduced the hepatic
PR:PROJECT_SUMMARY               	phosphatidylcho-line/phosphatidylethanolamine (PC/PE) ratio in WD-fed offspring
PR:PROJECT_SUMMARY               	and improved glucose toler-ance. Notably, levels of protective n − 3
PR:PROJECT_SUMMARY               	polyunsaturated fatty acids (PUFAs) were elevated in offspring exposed to PQQ,
PR:PROJECT_SUMMARY               	beginning in utero, and the increase in n − 3 PUFAs persisted into adulthood.
PR:PROJECT_SUMMARY               	Our findings suggest that PQQ supplementation during gestation and lactation
PR:PROJECT_SUMMARY               	augments pathways involved in the biosynthesis of long-chain fatty acids and
PR:PROJECT_SUMMARY               	plays a unique role in modifying specific bioactive lipid species critical for
PR:PROJECT_SUMMARY               	protection against NAFLD risk in later life.
PR:INSTITUTE                     	University of Oklahoma Health Sciences Center
PR:DEPARTMENT                    	Biochemistry and Molecular Biology, Harold Hamm Diabetes Center
PR:LABORATORY                    	Jonscher
PR:LAST_NAME                     	Jonscher
PR:FIRST_NAME                    	Karen
PR:ADDRESS                       	975 NE 10th Street BRC-N 362A, Oklahoma City, OK, 73104, USA
PR:EMAIL                         	karen-jonscher@ouhsc.edu
PR:PHONE                         	3032294620
PR:FUNDING_SOURCE                	NIDDK
#STUDY
ST:STUDY_TITLE                   	Amelioration of developmental programming of NAFLD in weanling liver using PQQ
ST:STUDY_TYPE                    	Diet and PQQ treatment
ST:STUDY_SUMMARY                 	Maternal obesity and consumption of a high-fat diet significantly elevate risk
ST:STUDY_SUMMARY                 	for pediatric non-alcoholic fatty liver disease (NAFLD), affecting 10% of
ST:STUDY_SUMMARY                 	children in the US. Almost half of these children are diagnosed with
ST:STUDY_SUMMARY                 	nonalcoholic steatohepatitis (NASH), a leading etiology for liver transplant.
ST:STUDY_SUMMARY                 	Animal models show that signs of liver injury and perturbed lipid metabolism
ST:STUDY_SUMMARY                 	asso-ciated with NAFLD begin in utero; however, safe dietary therapeutics to
ST:STUDY_SUMMARY                 	blunt developmental programming of NAFLD are unavailable. Using a mouse model of
ST:STUDY_SUMMARY                 	maternal Western-style diet (WD), we previously showed that pyrroloquinoline
ST:STUDY_SUMMARY                 	quinone (PQQ), a potent dietary antioxidant, protected offspring of WD-fed dams
ST:STUDY_SUMMARY                 	from development of NAFLD and NASH. Here, we used untargeted mass
ST:STUDY_SUMMARY                 	spectrometry-based lipidomics to delineate lipotoxic effects of WD on offspring
ST:STUDY_SUMMARY                 	liver and identify lipid targets of PQQ. PQQ exposure during pregnancy altered
ST:STUDY_SUMMARY                 	hepatic lipid profiles of WD-exposed offspring, upregulating peroxisome
ST:STUDY_SUMMARY                 	proliferator-activated receptor (PPAR) α signaling and mitochondrial fatty acid
ST:STUDY_SUMMARY                 	oxidation to markedly attenuate triglyceride accumulation beginning in utero.
ST:STUDY_SUMMARY                 	Surprisingly, the abundance of very long-chain ceramides, important in promoting
ST:STUDY_SUMMARY                 	gut barrier and hepatic function, was significantly elevated in PQQ-treated
ST:STUDY_SUMMARY                 	offspring. PQQ exposure reduced the hepatic
ST:STUDY_SUMMARY                 	phosphatidylcho-line/phosphatidylethanolamine (PC/PE) ratio in WD-fed offspring
ST:STUDY_SUMMARY                 	and improved glucose toler-ance. Notably, levels of protective n − 3
ST:STUDY_SUMMARY                 	polyunsaturated fatty acids (PUFAs) were elevated in offspring exposed to PQQ,
ST:STUDY_SUMMARY                 	beginning in utero, and the increase in n − 3 PUFAs persisted into adulthood.
ST:STUDY_SUMMARY                 	Our findings suggest that PQQ supplementation during gestation and lactation
ST:STUDY_SUMMARY                 	augments pathways involved in the biosynthesis of long-chain fatty acids and
ST:STUDY_SUMMARY                 	plays a unique role in modifying specific bioactive lipid species critical for
ST:STUDY_SUMMARY                 	protection against NAFLD risk in later life.
ST:INSTITUTE                     	University of Oklahoma Health Sciences Center
ST:DEPARTMENT                    	Biochemistry and Molecular Biology, Harold Hamm Diabetes Center
ST:LABORATORY                    	Jonscher
ST:LAST_NAME                     	Jonscher
ST:FIRST_NAME                    	Karen
ST:ADDRESS                       	975 NE 10th Street BRC-N 362A, Oklahoma City, OK, 73104, USA
ST:EMAIL                         	karen-jonscher@ouhsc.edu
ST:PHONE                         	3032294620
ST:NUM_GROUPS                    	3
ST:TOTAL_SUBJECTS                	9
ST:PUBLICATIONS                  	Jonscher, et al FASEB J 2017; Friedman, et al Hepatol Commun 2018
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:AGE_OR_AGE_RANGE              	3-4 weeks
SU:GENDER                        	Male
SU:ANIMAL_HOUSING                	Vivarium University of Colorado Anschutz Medical Campus
SU:ANIMAL_LIGHT_CYCLE            	12/12
SU:ANIMAL_FEED                   	CH; 2019; Envigo, Indianapolis, IN or .D  TD.88137; Envigo
SU:ANIMAL_WATER                  	Water or treated with 1.25 mg/L PQQ
#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           	-	639.4	Diet:CH	
SUBJECT_SAMPLE_FACTORS           	-	639.2	Diet:CH	
SUBJECT_SAMPLE_FACTORS           	-	639.1	Diet:CH	
SUBJECT_SAMPLE_FACTORS           	-	399.5	Diet:WD	
SUBJECT_SAMPLE_FACTORS           	-	526.1	Diet:WD	
SUBJECT_SAMPLE_FACTORS           	-	526.3	Diet:WD	
SUBJECT_SAMPLE_FACTORS           	-	514.1	Diet:WDPQQ	
SUBJECT_SAMPLE_FACTORS           	-	183.1	Diet:WDPQQ	
SUBJECT_SAMPLE_FACTORS           	-	183.4	Diet:WDPQQ	
#COLLECTION
CO:COLLECTION_SUMMARY            	Livers were excised and snap frozen then sent to the Metabolomics Core at the
CO:COLLECTION_SUMMARY            	University of Colorado Anschutz Medical Campus for analysis following standard
CO:COLLECTION_SUMMARY            	protocols.
CO:SAMPLE_TYPE                   	Liver
CO:STORAGE_CONDITIONS            	-80℃
CO:COLLECTION_VIALS              	Cryotubes
CO:STORAGE_VIALS                 	Cryotubes
#TREATMENT
TR:TREATMENT_SUMMARY             	Dams were fed either chow (CH) or Western-style diet (WD), with or without PQQ
TR:TREATMENT_SUMMARY             	in drinking water.
TR:TREATMENT                     	WD and PQQ
TR:TREATMENT_COMPOUND            	BioPQQ
TR:TREATMENT_ROUTE               	Drinking water, ad libitem
TR:TREATMENT_DOSE                	1.25 mg/L
TR:TREATMENT_DOSEDURATION        	6-7 weeks
TR:TREATMENT_VEHICLE             	drinking water
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Tissue was homogenized and lipids extracted following standard protocols at the
SP:SAMPLEPREP_SUMMARY            	Metabolomics Core at the University of Colorado Anschutz Medical Campus.
SP:SAMPLEPREP_PROTOCOL_FILENAME  	Fetal_and_weanling_lipid_protocols.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	The analytical platform employed a Vanquish UHPLC system (Thermo Fisher
CH:CHROMATOGRAPHY_SUMMARY        	Scientific, San Jose, CA, USA) coupled online to a Q Exactive mass spectrometer
CH:CHROMATOGRAPHY_SUMMARY        	(Thermo Fisher Scientific, San Jose, CA, USA). Lipidomics analyses were
CH:CHROMATOGRAPHY_SUMMARY        	performed as described in previous method papers and application notes.
CH:CHROMATOGRAPHY_SUMMARY        	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7640979/
CH:CHROMATOGRAPHY_SUMMARY        	https://www.haematologica.org/article/view/9990,
CH:CHROMATOGRAPHY_SUMMARY        	https://www.haematologica.org/article/view/9990
CH:CHROMATOGRAPHY_SUMMARY        	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7640979/,
CH:CHROMATOGRAPHY_SUMMARY        	https://pubmed.ncbi.nlm.nih.gov/31119660/
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Waters Acquity BEH HSS T3 (100 x 2.1mm, 1.8um)
CH:METHODS_FILENAME              	Fetal_and_weanling_lipid_protocols.pdf
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:ANALYSIS_PROTOCOL_FILE        	Fetal_and_weanling_lipid_protocols.pdf
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	UNSPECIFIED
MS:MS_COMMENTS                   	See attached file
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Peak area
MS_METABOLITE_DATA_START
Samples	639.4	639.2	639.1	399.5	526.1	526.3	514.1	183.1	183.4
Factors	Diet:CH	Diet:CH	Diet:CH	Diet:WD	Diet:WD	Diet:WD	Diet:WDPQQ	Diet:WDPQQ	Diet:WDPQQ
Glycerol 3-phosphate	3.40E+07	4.05E+07	3.00E+07	4.55E+07	3.11E+07	3.23E+07	1.19E+07	4.22E+07	2.81E+07
Ethanolamine phosphate	2.05E+06	1.81E+06	2.36E+06	7.14E+06	4.48E+06	3.41E+06	3.62E+06	3.39E+06	4.32E+06
Sphingosine	9.67E+04	8.09E+03	4.09E+03	1.32E+06	1.01E+04	1.74E+04	8.44E+03	1.97E+04	1.69E+04
sn-glycero-3-Phosphoethanolamine	4.59E+06	3.58E+06	3.29E+06	4.34E+07	1.73E+07	1.68E+07	3.35E+07	4.12E+07	3.45E+07
Acetylcholine	2.47E+07	2.39E+07	1.93E+07	5.39E+06	8.15E+06	8.86E+06	6.48E+06	6.40E+06	4.51E+06
acetyl-carnitine	1.84E+08	1.36E+08	1.56E+08	5.81E+07	6.92E+07	8.83E+07	5.14E+07	5.02E+07	2.46E+07
propionyl-carnitine	2.94E+07	3.18E+07	3.11E+07	1.94E+06	9.29E+06	6.65E+06	2.89E+06	1.20E+06	1.79E+06
butanoyl-l-carnitine	9.31E+06	2.32E+07	7.13E+06	9.44E+05	3.05E+06	4.41E+06	6.13E+05	1.22E+06	9.19E+05
acyl-C4-OH	1.06E+07	8.31E+06	9.45E+06	5.47E+06	5.04E+06	5.80E+06	4.58E+06	3.97E+06	2.90E+06
acyl-C5	1.43E+07	1.66E+07	1.19E+07	8.25E+05	1.64E+06	9.97E+05	4.51E+05	7.49E+04	8.05E+05
acyl-C5:1	9.63E+04	1.01E+05	1.15E+05	4.66E+04	3.60E+04	3.14E+04	5.92E+04	3.41E+04	3.55E+04
acyl-C5-OH	2.98E+06	3.22E+06	2.81E+06	3.68E+05	8.50E+05	9.58E+05	6.13E+05	4.50E+05	3.92E+05
hexanoyl-L-carnitine	5.54E+06	1.64E+07	3.61E+06	7.53E+05	1.55E+06	1.46E+06	2.68E+05	3.49E+05	4.69E+05
L-octanoylcarnitine	1.23E+06	4.29E+06	6.82E+05	3.06E+05	6.17E+05	5.85E+05	1.89E+05	2.30E+05	1.66E+05
octenoyl-l-carnitine	5.37E+05	4.27E+05	3.34E+05	1.99E+04	4.89E+04	2.48E+04	2.69E+04	8.67E+03	1.31E+04
O-Decanoyl-L-carnitine	1.44E+05	6.44E+05	1.58E+05	3.03E+03	3.66E+05	4.43E+05	1.18E+05	4.90E+04	2.82E+03
O-Decenoyl-L-carnitine	4.13E+05	2.77E+05	2.54E+05	9.24E+04	3.49E+05	5.25E+05	1.16E+05	1.79E+05	7.54E+04
O-dodecenoyl-carnitine	8.87E+02	9.11E+03	1.05E+04	0.00E+00	6.50E+04	6.83E+04	3.17E+04	8.15E+02	7.71E+02
acyl-C18:2	1.02E+04	6.81E+03	6.27E+03	1.03E+04	2.06E+03	1.19E+04	3.39E+03	6.18E+05	5.24E+03
Hexanoic acid (caproate)	1.62E+05	2.40E+05	1.53E+05	1.14E+05	1.50E+05	1.66E+05	1.66E+05	1.39E+05	1.37E+05
Heptanoic acid	3.58E+05	4.19E+05	3.52E+05	2.43E+05	3.34E+05	3.28E+05	3.23E+05	2.14E+05	2.84E+05
Octanoic acid (caprylate)	1.85E+06	2.02E+06	1.51E+06	1.44E+06	1.81E+06	1.62E+06	1.66E+06	1.35E+06	1.37E+06
Nonanoic acid (pelargonate)	1.78E+07	1.79E+07	1.36E+07	1.11E+07	1.35E+07	1.52E+07	1.34E+07	9.38E+06	1.16E+07
Decanoic acid (caprate)	8.87E+06	8.92E+06	7.34E+06	6.54E+06	8.69E+06	7.78E+06	7.59E+06	6.06E+06	6.38E+06
Dodecanoic acid	3.86E+06	4.36E+06	3.26E+06	4.89E+06	4.73E+06	3.70E+06	4.78E+06	4.40E+06	5.16E+06
Tetradecanoic acid	8.31E+06	8.84E+06	8.37E+06	2.01E+07	1.26E+07	7.56E+06	2.07E+07	1.58E+07	2.18E+07
Hexadecanoic acid	9.59E+07	7.36E+07	9.34E+07	1.16E+08	7.49E+07	7.58E+07	1.12E+08	9.02E+07	1.32E+08
Octadecanoic acid	1.31E+07	1.11E+07	3.40E+05	1.12E+07	1.23E+07	3.32E+05	0.00E+00	1.15E+07	4.69E+05
Tetradecenoic acid	1.10E+05	6.91E+04	1.01E+05	3.47E+06	1.06E+06	6.88E+05	3.36E+06	2.16E+06	3.21E+06
Hexadecenoic acid	3.07E+06	2.37E+06	3.12E+06	6.10E+07	1.77E+07	8.71E+06	4.18E+07	3.65E+07	4.92E+07
Octadecenoic acid	2.93E+07	2.11E+07	2.88E+07	1.24E+08	6.28E+07	4.19E+07	1.20E+08	1.17E+08	1.49E+08
Linoleate	6.94E+07	4.85E+07	3.45E+07	2.04E+07	9.59E+06	3.61E+06	1.85E+07	1.13E+07	1.86E+07
Octadecatrienoic acid	1.01E+07	7.52E+06	4.14E+06	1.97E+06	5.59E+05	2.88E+05	1.26E+06	1.91E+06	2.02E+06
Eicosapentaenoic acid	3.61E+06	2.75E+06	1.83E+06	2.69E+06	1.67E+06	8.13E+05	1.73E+06	3.69E+06	5.01E+06
Docosahexaenoic acid	1.17E+07	9.10E+06	7.38E+06	2.23E+07	1.55E+07	7.19E+06	1.76E+07	2.57E+07	3.06E+07
Dodecanedioic acid	1.90E+05	1.44E+05	1.38E+05	1.55E+05	1.07E+05	8.74E+04	7.04E+04	9.11E+04	9.44E+04
(8Z-11Z-14Z)-Icosatrienoic acid	1.78E+06	1.29E+06	1.18E+06	3.29E+06	1.88E+06	8.93E+03	3.24E+06	2.94E+06	3.64E+06
(5Z-8Z-11Z-14Z-17Z)-Icosapentaenoic acid	3.61E+06	2.75E+06	1.83E+06	2.69E+06	1.67E+06	8.13E+05	1.73E+06	3.69E+06	5.01E+06
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid	1.43E+06	8.42E+05	8.44E+05	3.32E+06	1.92E+06	7.09E+05	2.52E+06	1.26E+06	1.87E+06
alpha-tocopheronolactone	2.37E+05	2.26E+05	2.17E+05	2.22E+05	1.79E+05	1.72E+05	1.45E+05	2.04E+05	2.41E+05
dihydroxy-octadecanoic acid	3.94E+05	2.74E+05	3.55E+05	4.62E+05	2.59E+05	2.60E+05	3.74E+05	3.47E+05	5.39E+05
hydroxy-dodecanedioic acid	2.47E+04	1.59E+04	1.45E+04	1.68E+04	9.42E+03	7.08E+03	9.60E+03	1.18E+04	1.89E+04
dihydroxy-hexadecanoic acid	8.92E+04	6.17E+04	7.40E+04	1.88E+05	7.60E+04	3.38E+04	6.06E+04	1.33E+05	1.95E+05
trihydroxy-octadecenoic acid	6.43E+05	7.45E+05	8.12E+05	5.22E+05	8.47E+05	8.78E+05	9.05E+05	8.02E+05	7.84E+05
epoxy-octadecanoic acid	2.79E+04	3.76E+04	2.72E+04	1.28E+04	2.68E+04	2.55E+04	3.17E+04	1.89E+04	2.68E+04
Taurocholate	2.79E+06	4.13E+06	4.20E+06	1.60E+06	2.33E+06	1.24E+06	2.04E+06	9.93E+05	1.98E+06
Taurochenodeoxycholate	6.57E+06	7.44E+06	9.43E+06	5.23E+06	4.45E+06	2.53E+06	1.19E+06	2.15E+06	2.51E+06
3alpha-12alpha-Dihydroxy-5beta-cholanate	4.33E+04	1.05E+05	4.88E+04	2.08E+04	1.49E+04	1.17E+04	1.30E+04	1.37E+04	2.75E+04
Sulfoglycolithocholate	7.73E+03	1.32E+04	2.28E+04	1.13E+05	6.44E+04	1.10E+05	5.67E+04	1.77E+05	1.09E+05
13(S)-HODE	1.30E+05	1.13E+05	1.11E+05	5.96E+04	4.05E+04	3.60E+04	4.06E+04	3.61E+04	5.70E+04
11(R)-HPETE/Leukotriene B4 (isobars)	5.23E+03	1.13E+05	6.44E+03	4.42E+03	5.86E+03	3.00E+03	2.93E+03	4.26E+03	2.76E+03
Prostaglandin D2/Thromboxane A2 (isobars)	1.00E+06	7.58E+05	1.23E+06	9.65E+05	7.92E+05	6.70E+05	9.69E+05	8.75E+05	1.39E+06
Prostaglandin D3 (isobars)	2.77E+04	2.33E+04	2.66E+04	3.30E+05	1.84E+05	6.14E+04	2.50E+05	2.87E+05	3.36E+05
Prostaglandin G2	2.73E+05	6.46E+05	1.86E+05	6.77E+03	9.41E+03	7.58E+03	1.35E+04	9.39E+03	7.84E+03
2-3-Dinor-8-iso prostaglandin F2alpha	3.66E+04	4.82E+04	8.02E+04	3.65E+04	5.59E+04	6.00E+04	3.79E+04	5.39E+04	3.65E+04
Cholesterol sulfate	4.23E+06	3.95E+06	3.52E+06	5.69E+06	5.15E+06	3.25E+06	2.68E+06	3.78E+06	6.36E+06
Cortisol	2.21E+05	2.17E+05	1.87E+05	4.42E+05	2.53E+05	8.98E+05	5.84E+05	4.59E+04	4.99E+05
Cortisone	3.16E+04	8.40E+04	3.35E+04	2.16E+03	0.00E+00	7.82E+02	0.00E+00	1.39E+03	5.15E+03
Mesterolone	2.75E+07	1.87E+07	1.63E+07	2.03E+07	1.24E+07	4.16E+06	1.47E+07	7.59E+06	1.46E+07
N-hexadecanoyl-ethanolamine	2.00E+06	7.59E+03	1.55E+04	2.64E+03	4.99E+03	4.91E+03	3.71E+03	2.38E+05	2.12E+06
N-(Hexadecanoyl)-ethanolamine	2.00E+06	7.59E+03	1.55E+04	2.64E+03	4.99E+03	4.91E+03	3.71E+03	2.38E+05	2.12E+06
N-(5Z_8Z_11Z_14Z-docosatetraenoyl)-ethanolamine	1.30E+05	1.92E+05	1.20E+05	4.55E+04	1.47E+05	9.57E+04	9.40E+04	6.24E+04	8.47E+04
N-(11Z_14Z-eicosadienoyl)-ethanolamine	5.88E+04	1.11E+05	4.60E+04	3.82E+04	3.11E+05	4.55E+04	3.41E+04	7.72E+04	6.78E+04
N-(11Z-eicosaenoyl)-ethanolamine	2.34E+05	2.71E+05	1.97E+05	1.30E+05	2.31E+05	1.54E+05	1.36E+05	1.11E+05	1.88E+05
1-octadecanoyl-sn-glycero-3-phosphoethanolamine	5.00E+05	1.17E+06	8.30E+05	8.89E+05	1.47E+06	2.42E+06	2.46E+06	1.24E+06	1.63E+06
1-hexadecanoyl-sn-glycero-3-phosphoethanolamine	2.66E+05	3.59E+05	2.72E+05	5.59E+05	5.97E+05	7.51E+05	1.02E+06	6.53E+05	1.07E+06
1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine	8.91E+04	1.13E+05	9.77E+04	2.66E+05	3.46E+05	3.07E+05	4.27E+05	3.08E+05	4.32E+05
1-(5Z_8Z_11Z_14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine	6.59E+05	1.01E+06	5.14E+05	1.18E+06	1.14E+06	8.32E+05	1.72E+06	7.44E+05	1.16E+06
1-(1Z-hexadecenyl)-sn-glycero-3-phosphoethanolamine	5.13E+04	4.28E+04	1.11E+04	9.16E+04	7.48E+04	1.28E+04	1.48E+04	6.28E+04	9.04E+03
3-pentadecanoyl-sn-glycero-1-phosphocholine	1.96E+05	2.24E+05	1.85E+05	7.48E+05	4.92E+05	4.78E+05	5.87E+05	5.41E+05	5.97E+05
3-hexadecanoyl-sn-glycero-1-phosphocholine	2.89E+07	4.03E+07	3.67E+07	3.98E+07	4.06E+07	5.23E+07	4.81E+07	3.51E+07	4.13E+07
2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine	1.17E+07	2.41E+06	5.43E+06	8.93E+06	2.25E+06	7.35E+05	1.10E+06	4.03E+06	1.43E+07
2-(5Z_8Z_11Z_14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine	1.30E+05	1.46E+05	1.01E+05	1.01E+06	5.99E+05	9.28E+05	6.36E+05	8.72E+05	6.01E+05
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
Glycerol 3-phosphate
Ethanolamine phosphate
Sphingosine
sn-glycero-3-Phosphoethanolamine
Acetylcholine
acetyl-carnitine
propionyl-carnitine
butanoyl-l-carnitine
acyl-C4-OH
acyl-C5
acyl-C5:1
acyl-C5-OH
hexanoyl-L-carnitine
L-octanoylcarnitine
octenoyl-l-carnitine
O-Decanoyl-L-carnitine
O-Decenoyl-L-carnitine
O-dodecenoyl-carnitine
acyl-C18:2
Hexanoic acid (caproate)
Heptanoic acid
Octanoic acid (caprylate)
Nonanoic acid (pelargonate)
Decanoic acid (caprate)
Dodecanoic acid
Tetradecanoic acid
Hexadecanoic acid
Octadecanoic acid
Tetradecenoic acid
Hexadecenoic acid
Octadecenoic acid
Linoleate
Octadecatrienoic acid
Eicosapentaenoic acid
Docosahexaenoic acid
Dodecanedioic acid
(8Z-11Z-14Z)-Icosatrienoic acid
(5Z-8Z-11Z-14Z-17Z)-Icosapentaenoic acid
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid
alpha-tocopheronolactone
dihydroxy-octadecanoic acid
hydroxy-dodecanedioic acid
dihydroxy-hexadecanoic acid
trihydroxy-octadecenoic acid
epoxy-octadecanoic acid
Taurocholate
Taurochenodeoxycholate
3alpha-12alpha-Dihydroxy-5beta-cholanate
Sulfoglycolithocholate
13(S)-HODE
11(R)-HPETE/Leukotriene B4 (isobars)
Prostaglandin D2/Thromboxane A2 (isobars)
Prostaglandin D3 (isobars)
Prostaglandin G2
2-3-Dinor-8-iso prostaglandin F2alpha
Cholesterol sulfate
Cortisol
Cortisone
Mesterolone
N-hexadecanoyl-ethanolamine
N-(Hexadecanoyl)-ethanolamine
N-(5Z_8Z_11Z_14Z-docosatetraenoyl)-ethanolamine
N-(11Z_14Z-eicosadienoyl)-ethanolamine
N-(11Z-eicosaenoyl)-ethanolamine
1-octadecanoyl-sn-glycero-3-phosphoethanolamine
1-hexadecanoyl-sn-glycero-3-phosphoethanolamine
1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine
1-(5Z_8Z_11Z_14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine
1-(1Z-hexadecenyl)-sn-glycero-3-phosphoethanolamine
3-pentadecanoyl-sn-glycero-1-phosphocholine
3-hexadecanoyl-sn-glycero-1-phosphocholine
2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine
2-(5Z_8Z_11Z_14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine
METABOLITES_END
#END