#METABOLOMICS WORKBENCH dmukha_20240309_152107 DATATRACK_ID:4696 STUDY_ID:ST003151 ANALYSIS_ID:AN005169 PROJECT_ID:PR001941
VERSION             	1
CREATED_ON             	March 27, 2024, 10:47 am
#PROJECT
PR:PROJECT_TITLE                 	The shutdown of NADH oxidation via Respiratory Complex I mimics fatty acid
PR:PROJECT_TITLE                 	biosynthesis inhibition
PR:PROJECT_TYPE                  	LC-MS Quantitative Analysis
PR:PROJECT_SUMMARY               	Proliferating cancer cells actively utilize anabolic processes for biomass
PR:PROJECT_SUMMARY               	production, including de novo biosynthesis of amino acids, nucleotides, and
PR:PROJECT_SUMMARY               	fatty acids. The key enzyme of the fatty acid biosynthesis pathway, fatty acid
PR:PROJECT_SUMMARY               	synthase (FASN), is widely recognized as a promising therapeutic target in
PR:PROJECT_SUMMARY               	cancer and other health conditions. Here, we establish a metabolic signature of
PR:PROJECT_SUMMARY               	FASN inhibition using a panel of pharmacological inhibitors (GSK2194069,
PR:PROJECT_SUMMARY               	TVB-2640, TVB-3166, C75, cerulenin, and Fasnall). We find that the activity of
PR:PROJECT_SUMMARY               	some commonly used FASN inhibitors is inconsistent with the metabolic signature
PR:PROJECT_SUMMARY               	of FASN inhibition (accumulation of malonate, succinate, malonyl coenzyme A,
PR:PROJECT_SUMMARY               	succinyl coenzyme A, and other metabolic perturbations). Moreover, we show that
PR:PROJECT_SUMMARY               	one of these putative FASN inhibitors, Fasnall, is a respiratory Complex I
PR:PROJECT_SUMMARY               	inhibitor that mimics FASN inhibition through NADH accumulation and consequent
PR:PROJECT_SUMMARY               	depletion of the tricarboxylic acid cycle metabolites. We demonstrate that
PR:PROJECT_SUMMARY               	Fasnall impairs tumor growth in several oxidative phosphorylation-dependent
PR:PROJECT_SUMMARY               	cancer models, including combination therapy-resistant melanoma patient-derived
PR:PROJECT_SUMMARY               	xenografts. Fasnall administration does not reproduce neurological side effects
PR:PROJECT_SUMMARY               	in mice reported for other Complex I inhibitors. Our results have significant
PR:PROJECT_SUMMARY               	implications for understanding the FASN role in human health and disease and
PR:PROJECT_SUMMARY               	provide evidence of therapeutic potential for Complex I inhibitors with fast
PR:PROJECT_SUMMARY               	systemic clearance. Our findings also highlight the continuing need for
PR:PROJECT_SUMMARY               	validation of small molecule inhibitors to distinguish high-quality chemical
PR:PROJECT_SUMMARY               	probes and to expand the understanding of their application.
PR:INSTITUTE                     	Wistar Institute
PR:DEPARTMENT                    	Molecular and Cellular Oncogenesis Program, Ellen and Ronald Caplan Cancer
PR:DEPARTMENT                    	Center
PR:LABORATORY                    	Schug's Lab
PR:LAST_NAME                     	Mukha
PR:FIRST_NAME                    	Dzmitry
PR:ADDRESS                       	3601 Spruce St., Philadelphia, Pennsylvania 19104, USA
PR:EMAIL                         	dmukha@wistar.org
PR:PHONE                         	+12154956903
PR:FUNDING_SOURCE                	This work was supported by grants from the National Institutes of Health (NIH)
PR:FUNDING_SOURCE                	National Cancer Institute (NCI) DP2 CA249950-01 (Z.T.S.), NIH NCI P01 CA114046
PR:FUNDING_SOURCE                	(Z.T.S.), Melanoma Research Foundation 717173 (Z.T.S.), and Susan G. Komen
PR:FUNDING_SOURCE                	CCR19608782 (Z.T.S.).
PR:PUBLICATIONS                  	Submission Pending
PR:CONTRIBUTORS                  	Dzmitry Mukha, Jena Dessain, Seamus O’Connor, Katherine Pniewski, Fabrizio
PR:CONTRIBUTORS                  	Bertolazzi, Jeet Patel, Mary Mullins, Zachary T. Schug
#STUDY
ST:STUDY_TITLE                   	BT474 breast cancer cell line grown in 20% D2O-containing RPMI-1640 medium
ST:STUDY_TITLE                   	treated with Fasnall and GSK2194069
ST:STUDY_TYPE                    	Free fatty acid analysis, D2O tracing
ST:STUDY_SUMMARY                 	BT474 breast cancer cell line grown in 20% D2O-containing medium treated with
ST:STUDY_SUMMARY                 	Fasnall and GSK2194069. Cells were grown for 24 h in RPMI-1640 with 10% dialyzed
ST:STUDY_SUMMARY                 	FBS.
ST:INSTITUTE                     	Wistar Institute
ST:DEPARTMENT                    	Molecular and Cellular Oncogenesis Program, Ellen and Ronald Caplan Cancer
ST:DEPARTMENT                    	Center
ST:LABORATORY                    	Schug's Lab
ST:LAST_NAME                     	Mukha
ST:FIRST_NAME                    	Dzmitry
ST:ADDRESS                       	3601 Spruce St, Philadelphia, PA 19104, USA
ST:EMAIL                         	dmukha@wistar.org
ST:PHONE                         	2154956903
ST:NUM_GROUPS                    	7
ST:TOTAL_SUBJECTS                	21
ST:PUBLICATIONS                  	Submission Pending
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:AGE_OR_AGE_RANGE              	60
SU:GENDER                        	Female
SU:CELL_STRAIN_DETAILS           	BT-474, breast cancer cell line
#FACTORS
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	01_FFA_Blank	Sample source:BT-474 cell lipid extract | Isotopic Tracer:NA | Drug Treatment:NA	RAW_FILE_NAME(Raw File Name)=01_FFA_Blank.raw; RAW_FILE_NAME(Raw File Name)=NEG_01_FFA_Blank.mzXML; RAW_FILE_NAME(Raw File Name )=POS_01_FFA_Blank.mzXML
SUBJECT_SAMPLE_FACTORS           	-	02_FFA_Blank	Sample source:BT-474 cell lipid extract | Isotopic Tracer:NA | Drug Treatment:NA	RAW_FILE_NAME(Raw File Name)=02_FFA_Blank.raw; RAW_FILE_NAME(Raw File Name)=NEG_02_FFA_Blank.mzXML; RAW_FILE_NAME(Raw File Name )=POS_02_FFA_Blank.mzXML
SUBJECT_SAMPLE_FACTORS           	-	03_FFA_Blank	Sample source:BT-474 cell lipid extract | Isotopic Tracer:NA | Drug Treatment:NA	RAW_FILE_NAME(Raw File Name)=03_FFA_Blank.raw; RAW_FILE_NAME(Raw File Name)=NEG_03_FFA_Blank.mzXML; RAW_FILE_NAME(Raw File Name )=POS_03_FFA_Blank.mzXML
SUBJECT_SAMPLE_FACTORS           	-	04_FFA_D2O_BT474_Control	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:Vehicle	RAW_FILE_NAME(Raw File Name)=04_FFA_D2O_BT474_Control.raw; RAW_FILE_NAME(Raw File Name)=NEG_04_FFA_D2O_BT474_Control.mzXML; RAW_FILE_NAME(Raw File Name )=POS_04_FFA_D2O_BT474_Control.mzXML
SUBJECT_SAMPLE_FACTORS           	-	05_FFA_D2O_BT474_GSK0001	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:1 nM GSK2194069	RAW_FILE_NAME(Raw File Name)=05_FFA_D2O_BT474_GSK0001.raw; RAW_FILE_NAME(Raw File Name)=NEG_05_FFA_D2O_BT474_GSK0001.mzXML; RAW_FILE_NAME(Raw File Name )=POS_05_FFA_D2O_BT474_GSK0001.mzXML
SUBJECT_SAMPLE_FACTORS           	-	06_FFA_D2O_BT474_GSK0040	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:40 nM GSK2194069	RAW_FILE_NAME(Raw File Name)=06_FFA_D2O_BT474_GSK0040.raw; RAW_FILE_NAME(Raw File Name)=NEG_06_FFA_D2O_BT474_GSK0040.mzXML; RAW_FILE_NAME(Raw File Name )=POS_06_FFA_D2O_BT474_GSK0040.mzXML
SUBJECT_SAMPLE_FACTORS           	-	07_FFA_D2O_BT474_GSK1000	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:1 uM GSK2194069	RAW_FILE_NAME(Raw File Name)=07_FFA_D2O_BT474_GSK1000.raw; RAW_FILE_NAME(Raw File Name)=NEG_07_FFA_D2O_BT474_GSK1000.mzXML; RAW_FILE_NAME(Raw File Name )=POS_07_FFA_D2O_BT474_GSK1000.mzXML
SUBJECT_SAMPLE_FACTORS           	-	08_FFA_D2O_BT474_Fasnall01	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:1 uM Fasnall	RAW_FILE_NAME(Raw File Name)=08_FFA_D2O_BT474_Fasnall01.raw; RAW_FILE_NAME(Raw File Name)=NEG_08_FFA_D2O_BT474_Fasnall01.mzXML; RAW_FILE_NAME(Raw File Name )=POS_08_FFA_D2O_BT474_Fasnall01.mzXML
SUBJECT_SAMPLE_FACTORS           	-	09_FFA_D2O_BT474_Fasnall05	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:5 uM Fasnall	RAW_FILE_NAME(Raw File Name)=09_FFA_D2O_BT474_Fasnall05.raw; RAW_FILE_NAME(Raw File Name)=NEG_09_FFA_D2O_BT474_Fasnall05.mzXML; RAW_FILE_NAME(Raw File Name )=POS_09_FFA_D2O_BT474_Fasnall05.mzXML
SUBJECT_SAMPLE_FACTORS           	-	10_FFA_D2O_BT474_Fasnall40	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:40 uM Fasnall	RAW_FILE_NAME(Raw File Name)=10_FFA_D2O_BT474_Fasnall40.raw; RAW_FILE_NAME(Raw File Name)=NEG_10_FFA_D2O_BT474_Fasnall40.mzXML; RAW_FILE_NAME(Raw File Name )=POS_10_FFA_D2O_BT474_Fasnall40.mzXML
SUBJECT_SAMPLE_FACTORS           	-	11_FFA_D2O_BT474_Control	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:Vehicle	RAW_FILE_NAME(Raw File Name)=11_FFA_D2O_BT474_Control.raw; RAW_FILE_NAME(Raw File Name)=NEG_11_FFA_D2O_BT474_Control.mzXML; RAW_FILE_NAME(Raw File Name )=POS_11_FFA_D2O_BT474_Control.mzXML
SUBJECT_SAMPLE_FACTORS           	-	12_FFA_D2O_BT474_GSK0001	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:1 nM GSK2194069	RAW_FILE_NAME(Raw File Name)=12_FFA_D2O_BT474_GSK0001.raw; RAW_FILE_NAME(Raw File Name)=NEG_12_FFA_D2O_BT474_GSK0001.mzXML; RAW_FILE_NAME(Raw File Name )=POS_12_FFA_D2O_BT474_GSK0001.mzXML
SUBJECT_SAMPLE_FACTORS           	-	13_FFA_D2O_BT474_GSK0040	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:40 nM GSK2194069	RAW_FILE_NAME(Raw File Name)=13_FFA_D2O_BT474_GSK0040.raw; RAW_FILE_NAME(Raw File Name)=NEG_13_FFA_D2O_BT474_GSK0040.mzXML; RAW_FILE_NAME(Raw File Name )=POS_13_FFA_D2O_BT474_GSK0040.mzXML
SUBJECT_SAMPLE_FACTORS           	-	14_FFA_D2O_BT474_GSK1000	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:1 uM GSK2194069	RAW_FILE_NAME(Raw File Name)=14_FFA_D2O_BT474_GSK1000.raw; RAW_FILE_NAME(Raw File Name)=NEG_14_FFA_D2O_BT474_GSK1000.mzXML; RAW_FILE_NAME(Raw File Name )=POS_14_FFA_D2O_BT474_GSK1000.mzXML
SUBJECT_SAMPLE_FACTORS           	-	15_FFA_D2O_BT474_Fasnall01	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:1 uM Fasnall	RAW_FILE_NAME(Raw File Name)=15_FFA_D2O_BT474_Fasnall01.raw; RAW_FILE_NAME(Raw File Name)=NEG_15_FFA_D2O_BT474_Fasnall01.mzXML; RAW_FILE_NAME(Raw File Name )=POS_15_FFA_D2O_BT474_Fasnall01.mzXML
SUBJECT_SAMPLE_FACTORS           	-	16_FFA_D2O_BT474_Fasnall05	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:5 uM Fasnall	RAW_FILE_NAME(Raw File Name)=16_FFA_D2O_BT474_Fasnall05.raw; RAW_FILE_NAME(Raw File Name)=NEG_16_FFA_D2O_BT474_Fasnall05.mzXML; RAW_FILE_NAME(Raw File Name )=POS_16_FFA_D2O_BT474_Fasnall05.mzXML
SUBJECT_SAMPLE_FACTORS           	-	17_FFA_D2O_BT474_Fasnall40	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:40 uM Fasnall	RAW_FILE_NAME(Raw File Name)=17_FFA_D2O_BT474_Fasnall40.raw; RAW_FILE_NAME(Raw File Name)=NEG_17_FFA_D2O_BT474_Fasnall40.mzXML; RAW_FILE_NAME(Raw File Name )=POS_17_FFA_D2O_BT474_Fasnall40.mzXML
SUBJECT_SAMPLE_FACTORS           	-	18_FFA_D2O_BT474_Control	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:Vehicle	RAW_FILE_NAME(Raw File Name)=18_FFA_D2O_BT474_Control.raw; RAW_FILE_NAME(Raw File Name)=NEG_18_FFA_D2O_BT474_Control.mzXML; RAW_FILE_NAME(Raw File Name )=POS_18_FFA_D2O_BT474_Control.mzXML
SUBJECT_SAMPLE_FACTORS           	-	19_FFA_D2O_BT474_GSK0001	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:1 nM GSK2194069	RAW_FILE_NAME(Raw File Name)=19_FFA_D2O_BT474_GSK0001.raw; RAW_FILE_NAME(Raw File Name)=NEG_19_FFA_D2O_BT474_GSK0001.mzXML; RAW_FILE_NAME(Raw File Name )=POS_19_FFA_D2O_BT474_GSK0001.mzXML
SUBJECT_SAMPLE_FACTORS           	-	20_FFA_D2O_BT474_GSK0040	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:40 nM GSK2194069	RAW_FILE_NAME(Raw File Name)=20_FFA_D2O_BT474_GSK0040.raw; RAW_FILE_NAME(Raw File Name)=NEG_20_FFA_D2O_BT474_GSK0040.mzXML; RAW_FILE_NAME(Raw File Name )=POS_20_FFA_D2O_BT474_GSK0040.mzXML
SUBJECT_SAMPLE_FACTORS           	-	21_FFA_D2O_BT474_GSK1000	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:1 uM GSK2194069	RAW_FILE_NAME(Raw File Name)=21_FFA_D2O_BT474_GSK1000.raw; RAW_FILE_NAME(Raw File Name)=NEG_21_FFA_D2O_BT474_GSK1000.mzXML; RAW_FILE_NAME(Raw File Name )=POS_21_FFA_D2O_BT474_GSK1000.mzXML
SUBJECT_SAMPLE_FACTORS           	-	22_FFA_D2O_BT474_Fasnall01	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:1 uM Fasnall	RAW_FILE_NAME(Raw File Name)=22_FFA_D2O_BT474_Fasnall01.raw; RAW_FILE_NAME(Raw File Name)=NEG_22_FFA_D2O_BT474_Fasnall01.mzXML; RAW_FILE_NAME(Raw File Name )=POS_22_FFA_D2O_BT474_Fasnall01.mzXML
SUBJECT_SAMPLE_FACTORS           	-	23_FFA_D2O_BT474_Fasnall05	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:5 uM Fasnall	RAW_FILE_NAME(Raw File Name)=23_FFA_D2O_BT474_Fasnall05.raw; RAW_FILE_NAME(Raw File Name)=NEG_23_FFA_D2O_BT474_Fasnall05.mzXML; RAW_FILE_NAME(Raw File Name )=POS_23_FFA_D2O_BT474_Fasnall05.mzXML
SUBJECT_SAMPLE_FACTORS           	-	24_FFA_D2O_BT474_Fasnall40	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:40 uM Fasnall	RAW_FILE_NAME(Raw File Name)=24_FFA_D2O_BT474_Fasnall40.raw; RAW_FILE_NAME(Raw File Name)=NEG_24_FFA_D2O_BT474_Fasnall40.mzXML; RAW_FILE_NAME(Raw File Name )=POS_24_FFA_D2O_BT474_Fasnall40.mzXML
SUBJECT_SAMPLE_FACTORS           	-	25_FFA_Blank	Sample source:BT-474 cell lipid extract | Isotopic Tracer:NA | Drug Treatment:NA	RAW_FILE_NAME(Raw File Name)=25_FFA_Blank.raw; RAW_FILE_NAME(Raw File Name)=NEG_25_FFA_Blank.mzXML; RAW_FILE_NAME(Raw File Name )=POS_25_FFA_Blank.mzXML
SUBJECT_SAMPLE_FACTORS           	-	26_FFA_Blank	Sample source:BT-474 cell lipid extract | Isotopic Tracer:NA | Drug Treatment:NA	RAW_FILE_NAME(Raw File Name)=26_FFA_Blank.raw; RAW_FILE_NAME(Raw File Name)=NEG_26_FFA_Blank.mzXML; RAW_FILE_NAME(Raw File Name )=POS_26_FFA_Blank.mzXML
SUBJECT_SAMPLE_FACTORS           	-	27_FFA_Blank	Sample source:BT-474 cell lipid extract | Isotopic Tracer:NA | Drug Treatment:NA	RAW_FILE_NAME(Raw File Name)=27_FFA_Blank.raw; RAW_FILE_NAME(Raw File Name)=NEG_27_FFA_Blank.mzXML; RAW_FILE_NAME(Raw File Name )=POS_27_FFA_Blank.mzXML
#COLLECTION
CO:COLLECTION_SUMMARY            	Cells were seeded in 10 cm Petri dishes. At collection, cells were washed with
CO:COLLECTION_SUMMARY            	PBS three times. Then, 1 ml of methanol was added and cells were scraped from
CO:COLLECTION_SUMMARY            	the surface. All content of the plate was transferred into 13 x 100 mm Pyrex
CO:COLLECTION_SUMMARY            	glass tubes. Lipids were extracted by the Folch method. Dried lipids were
CO:COLLECTION_SUMMARY            	redissolved in 1 ml of 0.3 M KOH solution in 90% methanol and incubated at 85
CO:COLLECTION_SUMMARY            	°C for 1 h. Then, 100 µl of formic acid were added, followed by 800 µl of
CO:COLLECTION_SUMMARY            	hexane for extraction. The hexane phase was transferred to glass LC-MS vials and
CO:COLLECTION_SUMMARY            	dried under the stream of nitrogen. Samples were redissolved in 1 ml of 1:1
CO:COLLECTION_SUMMARY            	methanol:isopropanol.
CO:COLLECTION_PROTOCOL_FILENAME  	DM_free_fatty_acid_analysis_samples.txt
CO:SAMPLE_TYPE                   	Cultured cells
CO:COLLECTION_METHOD             	100% methanol extraction
CO:VOLUMEORAMOUNT_COLLECTED      	1 ml
CO:STORAGE_CONDITIONS            	-80℃
CO:COLLECTION_VIALS              	1.5 ml plastic centrifuge tubes
CO:STORAGE_VIALS                 	1.5 ml plastic centrifuge tubes
#TREATMENT
TR:TREATMENT_SUMMARY             	Cells were grown in 20% D2O-containing RPMI-1640 medium and treated with Fasnall
TR:TREATMENT_SUMMARY             	or GSK2194069 at various concentrations.
TR:TREATMENT_COMPOUND            	Fasnall, GSK2194069
TR:TREATMENT_DOSE                	1 nM - 40 uM
TR:TREATMENT_DOSEDURATION        	24 h
TR:TREATMENT_VEHICLE             	DMSO
TR:CELL_GROWTH_CONTAINER         	6-cm Petri dishes
TR:CELL_MEDIA                    	RPMI-1640
TR:CELL_ENVIR_COND               	37C, 5% CO2
TR:CELL_PCT_CONFLUENCE           	~70%
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Sample preparation for LC-MS free fatty acid analysis Cells were seeded in 10 cm
SP:SAMPLEPREP_SUMMARY            	Petri dishes. At collection, cells were washed with PBS three times. Then, 1 ml
SP:SAMPLEPREP_SUMMARY            	of methanol was added and cells were scraped from the surface. All content of
SP:SAMPLEPREP_SUMMARY            	the plate was transferred into 13 x 100 mm Pyrex glass tubes. Lipids were
SP:SAMPLEPREP_SUMMARY            	extracted by the Folch method. Dried lipids were redissolved in 1 ml of 0.3 M
SP:SAMPLEPREP_SUMMARY            	KOH solution in 90% methanol and incubated at 85 °C for 1 h. Then, 100 µl of
SP:SAMPLEPREP_SUMMARY            	formic acid were added, followed by 800 µl of hexane for extraction. The hexane
SP:SAMPLEPREP_SUMMARY            	phase was transferred to glass LC-MS vials and dried under the stream of
SP:SAMPLEPREP_SUMMARY            	nitrogen. Samples were redissolved in 1 ml of 1:1 methanol:isopropanol.
SP:SAMPLEPREP_PROTOCOL_FILENAME  	DM_free_fatty_acid_analysis_samples.txt
SP:PROCESSING_METHOD             	Lipid saponification in 0.3 M KOH
SP:EXTRACTION_METHOD             	100% methanol
SP:EXTRACT_ENRICHMENT            	None
SP:EXTRACT_CLEANUP               	None
SP:EXTRACT_STORAGE               	-80℃
SP:SAMPLE_RESUSPENSION           	None
SP:SAMPLE_DERIVATIZATION         	None
SP:SAMPLE_SPIKING                	None
SP:SUBCELLULAR_LOCATION          	Cellular lipids
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Dionex Ultimate 3000 RS
CH:COLUMN_NAME                   	Phenomenex Kinetex XB-C18 (150 x 3 mm, 2.6 um)
CH:SOLVENT_A                     	60:40 Acetonitrile/water; 10 mM ammonium formate
CH:SOLVENT_B                     	90:8:2 Isopropanol/acetonitrile/water; 10 mM ammonium formate
CH:FLOW_GRADIENT                 	0-4.5 min, 15-60% B; 4.5-12 min, 60-82% B; 12-12.75 min, 82-95% B; 12.75-16.5
CH:FLOW_GRADIENT                 	min, 95-100% B; 16.5-22.5 min, 100% B; 22.5-22.6 min, 100-15% B; 22.6-25 min,
CH:FLOW_GRADIENT                 	15% B
CH:FLOW_RATE                     	0-22.5 min, 0.333 ml/min; 22.5-22.6 min, 0.333-0.5 ml/min; 22.6-24.9 min, 0.5
CH:FLOW_RATE                     	ml/min; 24.9-25 min, 0.5-0.333 ml/min
CH:COLUMN_TEMPERATURE            	65
CH:INJECTION_TEMPERATURE         	20
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	Wistar Institute Proteomics & Metabolomic Core
AN:OPERATOR_NAME                 	Dzmitry Mukha
AN:DETECTOR_TYPE                 	Orbitrap
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive HF-X Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	The HESI ion source voltage was set to the following parameters: +3,300/-3,500
MS:MS_COMMENTS                   	V, sheath gas 50, auxiliary gas 20, spare gas 0, probe heater 350 °C, capillary
MS:MS_COMMENTS                   	temperature 350 °C, S-Lens RF level 80. The mass spectrometer was set to
MS:MS_COMMENTS                   	acquire data in polarity-switching mode, one microscan, 60,000 resolution, AGC
MS:MS_COMMENTS                   	target 5e6, scan range 130-1950 m/z, IT 200 ms. Data were converted into the
MS:MS_COMMENTS                   	mzXML format by ProteoWizard and analyzed in MAVEN. Free cholesterol was
MS:MS_COMMENTS                   	measured as a water-loss in-source fragment [M-H2O+H]+.
MS:CAPILLARY_TEMPERATURE         	350
MS:ION_SOURCE_TEMPERATURE        	350
MS:ION_SPRAY_VOLTAGE             	3500
MS:IONIZATION                    	Both
MS:SOURCE_TEMPERATURE            	350
MS:AUTOMATIC_GAIN_CONTROL        	5e6
MS:DATAFORMAT                    	RAW
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	AU
MS_METABOLITE_DATA_START
Samples	01_FFA_Blank	02_FFA_Blank	03_FFA_Blank	04_FFA_D2O_BT474_Control	05_FFA_D2O_BT474_GSK0001	06_FFA_D2O_BT474_GSK0040	07_FFA_D2O_BT474_GSK1000	08_FFA_D2O_BT474_Fasnall01	09_FFA_D2O_BT474_Fasnall05	10_FFA_D2O_BT474_Fasnall40	11_FFA_D2O_BT474_Control	12_FFA_D2O_BT474_GSK0001	13_FFA_D2O_BT474_GSK0040	14_FFA_D2O_BT474_GSK1000	15_FFA_D2O_BT474_Fasnall01	16_FFA_D2O_BT474_Fasnall05	17_FFA_D2O_BT474_Fasnall40	18_FFA_D2O_BT474_Control	19_FFA_D2O_BT474_GSK0001	20_FFA_D2O_BT474_GSK0040	21_FFA_D2O_BT474_GSK1000	22_FFA_D2O_BT474_Fasnall01	23_FFA_D2O_BT474_Fasnall05	24_FFA_D2O_BT474_Fasnall40	25_FFA_Blank	26_FFA_Blank	27_FFA_Blank
Factors	Sample source:BT-474 cell lipid extract | Isotopic Tracer:NA | Drug Treatment:NA	Sample source:BT-474 cell lipid extract | Isotopic Tracer:NA | Drug Treatment:NA	Sample source:BT-474 cell lipid extract | Isotopic Tracer:NA | Drug Treatment:NA	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:Vehicle	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:1 nM GSK2194069	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:40 nM GSK2194069	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:1 uM GSK2194069	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:1 uM Fasnall	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:5 uM Fasnall	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:40 uM Fasnall	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:Vehicle	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:1 nM GSK2194069	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:40 nM GSK2194069	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:1 uM GSK2194069	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:1 uM Fasnall	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:5 uM Fasnall	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:40 uM Fasnall	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:Vehicle	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:1 nM GSK2194069	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:40 nM GSK2194069	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:1 uM GSK2194069	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:1 uM Fasnall	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:5 uM Fasnall	Sample source:BT-474 cell lipid extract | Isotopic Tracer:20% D2O | Drug Treatment:40 uM Fasnall	Sample source:BT-474 cell lipid extract | Isotopic Tracer:NA | Drug Treatment:NA	Sample source:BT-474 cell lipid extract | Isotopic Tracer:NA | Drug Treatment:NA	Sample source:BT-474 cell lipid extract | Isotopic Tracer:NA | Drug Treatment:NA
Myristic acid C12 PARENT	68226.38	75699.69	41886.86	6005832	5937274	4780492	4437471	5680706	6500344	6163700	5258308	4953594	4991766	4028547	4842136	7109804	6818918	6256852	6226898	6242648	4216980	5891522	5545954	7663040	50534.59	39720.07	53458.52
Myristic acid D-label-1	0	0	0	1009054	1089526	214786.7	0	1235442	107805.6	0	850032.9	879169.5	430957.9	0	1183732	0	0	990215.6	990688.1	308945.1	0	1159644	232372.7	0	0	0	0
Myristic acid D-label-2	0	0	0	1441695	1273000	905916.7	0	1698774	887148.9	106376	1294580	1373070	919646.3	0	1520076	873912.7	107395.8	1454791	1654082	1192598	0	1696987	773728	119706.4	0	0	0
Myristic acid D-label-3	0	0	0	1403610	1161517	863860	0	1318982	733357.2	120957.4	1204736	1195070	879294.7	12302.45	1212291	782668.6	107428.9	1342297	1348791	1079259	0	1240767	585106.4	97514.09	0	0	0
Myristic acid D-label-4	0	0	0	921910.5	779053.7	666245.8	0	758994.6	391690.1	21855.57	558678.7	677099.3	553961.8	0	706011.8	474934.1	56521.06	935888.2	972298.8	652753.6	0	764144.2	377153.9	59204.14	0	0	0
Myristic acid D-label-5	0	0	0	447965	283716.2	105249.4	0	363575.5	158111.9	0	268902.9	257773.4	299023.3	0	248047.5	112742.3	0	508139.8	472849.7	354411.1	0	219119.6	147164.1	27968.87	0	0	0
Myristic acid D-label-6	0	0	0	180990.6	109371.6	129429.7	0	66411.08	37222.46	0	168049.3	124522.5	126464.2	0	75833.13	73970.53	0	202339.4	140692.7	120219.2	0	126084	49923.17	0	0	0	0
Myristic acid D-label-7	0	0	0	31275.05	20001.32	12742.67	0	38070.9	0	0	20346.09	19946.18	16737.5	0	28983.34	0	0	49096.48	19167.76	21325.86	0	31662.46	0	0	0	0	0
Myristic acid D-label-8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Myristic acid D-label-9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Myristic acid D-label-10	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Myristic acid D-label-11	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Myristic acid D-label-12	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Myristic acid D-label-13	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Myristic acid D-label-14	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Myristic acid D-label-15	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Myristic acid D-label-16	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Myristic acid D-label-17	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Myristic acid D-label-18	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Myristic acid D-label-19	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Myristic acid D-label-20	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Myristic acid D-label-21	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Myristic acid D-label-22	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Myristic acid D-label-23	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Myristic acid D-label-24	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Myristic acid D-label-25	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Myristic acid D-label-26	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Myristic acid D-label-27	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Myristic acid D-label-28	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid C12 PARENT	110108.4	0	0	1.08E+07	1.18E+07	9825734	9081803	1.01E+07	7917760	8311804	1.04E+07	1.13E+07	1.02E+07	8721287	9583669	8782116	9296173	1.01E+07	1.07E+07	1.07E+07	8784939	1.06E+07	9077252	8540915	0	0	0
Ximenic acid D-label-1	0	0	0	5342034	5473318	5901752	5233058	4124513	841882	525796.7	4876956	5236834	5666478	5122638	3760117	676573.8	392375.3	4850080	5219994	5572858	5065562	4169905	1709352	0	0	0	0
Ximenic acid D-label-2	0	0	0	2286827	2875168	2566913	3124207	1280004	0	0	2370047	2508792	2960369	3063619	1200408	0	0	2182654	2385207	3162549	2984817	1324810	0	0	0	0	0
Ximenic acid D-label-3	0	0	0	1496278	1568268	1635026	2033536	705400	0	0	1441361	1452409	1744264	2119388	638538.4	34113.57	0	1505161	1605867	1816466	2018599	691911.1	0	0	0	0	0
Ximenic acid D-label-4	0	0	0	702178.8	858175.4	907061.9	1021461	345816.7	0	0	904573.4	868445.6	916828.8	1037852	279273.6	0	0	814575.3	794300.5	921865.7	991354.9	299470.2	0	0	0	0	0
Ximenic acid D-label-5	0	0	0	397795.8	582504	471662.9	434713.2	96313.66	0	0	344520.2	397253.9	529064.1	420173.1	143146.3	0	0	408877	423095.9	378600.1	438980	49738.02	0	0	0	0	0
Ximenic acid D-label-6	0	0	0	204139.5	198256.8	266554.2	97992.1	0	0	0	136640.7	224854.2	262114.9	92803.87	0	0	0	218086.6	200152.8	314927	125027	0	0	0	0	0	0
Ximenic acid D-label-7	0	0	0	48885.4	49669.28	135966	0	0	0	0	154724.3	137229.4	197684.2	0	0	0	0	119752.2	97955	150318.1	24692.22	0	0	0	0	0	0
Ximenic acid D-label-8	0	0	0	69894.62	32057.13	76261.79	0	0	0	0	0	40953.44	37426.78	0	0	0	0	30083.8	36149.76	89217.55	0	0	0	0	0	0	0
Ximenic acid D-label-9	0	0	0	0	0	0	0	0	0	0	0	0	38156.38	0	0	0	0	0	35202.65	0	0	0	0	0	0	0	0
Ximenic acid D-label-10	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-11	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-12	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-13	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-14	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-15	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-16	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-17	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-18	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-19	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-20	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-21	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-22	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-23	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-24	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-25	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-26	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-27	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-28	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-29	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-30	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-31	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-32	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-33	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-34	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-35	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-36	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-37	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-38	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-39	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-40	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-41	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-42	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-43	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-44	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-45	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-46	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-47	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-48	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-49	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ximenic acid D-label-50	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention time	quantified m/z	parent	pubchem id	kegg id	regno	comments
Myristic acid C12 PARENT	5.706242	227.2023	227.2023	11005	C06424	36
Myristic acid D-label-1	5.704849	228.208	227.2023	11005	C06424	36
Myristic acid D-label-2	5.696602	229.2148	227.2023	11005	C06424	36
Myristic acid D-label-3	5.694521	230.2211	227.2023	11005	C06424	36
Myristic acid D-label-4	5.688298	231.2276	227.2023	11005	C06424	36
Myristic acid D-label-5	5.685366	232.2337	227.2023	11005	C06424	36
Myristic acid D-label-6	5.682484	233.2395	227.2023	11005	C06424	36
Myristic acid D-label-7	5.679576	234.246	227.2023	11005	C06424	36
Myristic acid D-label-8	NA	NA	227.2023	11005	C06424	36	Peak was not detected
Myristic acid D-label-9	NA	NA	227.2023	11005	C06424	36	Peak was not detected
Myristic acid D-label-10	NA	NA	227.2023	11005	C06424	36	Peak was not detected
Myristic acid D-label-11	NA	NA	227.2023	11005	C06424	36	Peak was not detected
Myristic acid D-label-12	NA	NA	227.2023	11005	C06424	36	Peak was not detected
Myristic acid D-label-13	NA	NA	227.2023	11005	C06424	36	Peak was not detected
Myristic acid D-label-14	NA	NA	227.2023	11005	C06424	36	Peak was not detected
Myristic acid D-label-15	NA	NA	227.2023	11005	C06424	36	Peak was not detected
Myristic acid D-label-16	NA	NA	227.2023	11005	C06424	36	Peak was not detected
Myristic acid D-label-17	NA	NA	227.2023	11005	C06424	36	Peak was not detected
Myristic acid D-label-18	NA	NA	227.2023	11005	C06424	36	Peak was not detected
Myristic acid D-label-19	NA	NA	227.2023	11005	C06424	36	Peak was not detected
Myristic acid D-label-20	NA	NA	227.2023	11005	C06424	36	Peak was not detected
Myristic acid D-label-21	NA	NA	227.2023	11005	C06424	36	Peak was not detected
Myristic acid D-label-22	NA	NA	227.2023	11005	C06424	36	Peak was not detected
Myristic acid D-label-23	NA	NA	227.2023	11005	C06424	36	Peak was not detected
Myristic acid D-label-24	NA	NA	227.2023	11005	C06424	36	Peak was not detected
Myristic acid D-label-25	NA	NA	227.2023	11005	C06424	36	Peak was not detected
Myristic acid D-label-26	NA	NA	227.2023	11005	C06424	36	Peak was not detected
Myristic acid D-label-27	NA	NA	227.2023	11005	C06424	36	Peak was not detected
Myristic acid D-label-28	NA	NA	227.2023	11005	C06424	36	Peak was not detected
Ximenic acid C12 PARENT	10.87266	393.3743	393.3744	5282775	C17278  	NA
Ximenic acid D-label-1	10.86089	394.3791	393.3744	5282775	C17278  	NA
Ximenic acid D-label-2	10.86457	395.3858	393.3744	5282775	C17278  	NA
Ximenic acid D-label-3	10.85699	396.3919	393.3744	5282775	C17278  	NA
Ximenic acid D-label-4	10.85668	397.399	393.3744	5282775	C17278  	NA
Ximenic acid D-label-5	10.85848	398.405	393.3744	5282775	C17278  	NA
Ximenic acid D-label-6	10.8503	399.4113	393.3744	5282775	C17278  	NA
Ximenic acid D-label-7	10.83568	400.4183	393.3744	5282775	C17278  	NA
Ximenic acid D-label-8	10.84956	401.4235	393.3744	5282775	C17278  	NA
Ximenic acid D-label-9	10.84198	402.4321	393.3744	5282775	C17278  	NA
Ximenic acid D-label-10	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-11	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-12	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-13	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-14	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-15	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-16	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-17	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-18	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-19	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-20	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-21	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-22	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-23	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-24	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-25	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-26	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-27	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-28	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-29	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-30	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-31	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-32	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-33	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-34	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-35	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-36	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-37	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-38	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-39	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-40	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-41	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-42	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-43	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-44	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-45	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-46	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-47	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-48	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-49	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
Ximenic acid D-label-50	NA	NA	393.3744	5282775	C17278  	NA	Peak was not detected
METABOLITES_END
#END