#METABOLOMICS WORKBENCH dmukha_20240820_125622 DATATRACK_ID:5133 STUDY_ID:ST003417 ANALYSIS_ID:AN005616 PROJECT_ID:PR001941
VERSION             	1
CREATED_ON             	August 20, 2024, 3:05 pm
#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:PROJECT_COMMENTS              	Project PR001941
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                   	Relative concentrations of acylcarnitines in BT-474 cells treated with FASN
ST:STUDY_TITLE                   	inhibitors TVB-2640 and TVB-3166
ST:STUDY_TYPE                    	Intracellular metabolomics, medium metabolomics
ST:STUDY_SUMMARY                 	Relative concentrations of acylcarnitines in cell extracts of BT-474 cells
ST:STUDY_SUMMARY                 	treated with TVB-2640 and TVB-3166 for 24 h assessed via triple-quadrupole
ST:STUDY_SUMMARY                 	precursor ion profiling of a fragment with m/z 85.
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                         	+12154956903
ST:NUM_GROUPS                    	14
ST:TOTAL_SUBJECTS                	42
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
#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 BT474 TVB-2640 0 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:Control	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-2640 0 nM cells.mzML
SUBJECT_SAMPLE_FACTORS           	-	02 BT474 TVB-2640 1 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:1 nM TVB-2640	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-2640 1 nM cells.mzML
SUBJECT_SAMPLE_FACTORS           	-	03 BT474 TVB-2640 20 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:20 nM TVB-2640	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-2640 20 nM cells.mzML
SUBJECT_SAMPLE_FACTORS           	-	04 BT474 TVB-2640 50 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:50 nM TVB-2640	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-2640 50 nM cells.mzML
SUBJECT_SAMPLE_FACTORS           	-	05 BT474 TVB-2640 200 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM TVB-2640	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-2640 200 nM cells.mzML
SUBJECT_SAMPLE_FACTORS           	-	06 BT474 TVB-2640 500 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM TVB-2640	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-2640 500 nM cells.mzML
SUBJECT_SAMPLE_FACTORS           	-	07 BT474 TVB-2640 5 uM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM TVB-2640	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-2640 5 uM cells.mzML
SUBJECT_SAMPLE_FACTORS           	-	08 BT474 TVB-2640 0 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:Control	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-2640 0 nM cells (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	09 BT474 TVB-2640 1 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:1 nM TVB-2640	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-2640 1 nM cells (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	10 BT474 TVB-2640 20 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:20 nM TVB-2640	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-2640 20 nM cells (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	11 BT474 TVB-2640 50 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:50 nM TVB-2640	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-2640 50 nM cells (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	12 BT474 TVB-2640 200 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM TVB-2640	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-2640 200 nM cells (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	13 BT474 TVB-2640 500 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM TVB-2640	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-2640 500 nM cells (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	14 BT474 TVB-2640 5 uM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM TVB-2640	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-2640 5 uM cells (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	15 BT474 TVB-2640 0 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:Control	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-2640 0 nM cells (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	16 BT474 TVB-2640 1 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:1 nM TVB-2640	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-2640 1 nM cells (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	17 BT474 TVB-2640 20 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:20 nM TVB-2640	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-2640 20 nM cells (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	18 BT474 TVB-2640 50 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:50 nM TVB-2640	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-2640 50 nM cells (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	19 BT474 TVB-2640 200 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM TVB-2640	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-2640 200 nM cells (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	20 BT474 TVB-2640 500 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM TVB-2640	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-2640 500 nM cells (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	21 BT474 TVB-2640 5 uM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM TVB-2640	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-2640 5 uM cells (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	22 BT474 TVB-3166 0 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:Control	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-3166 0 nM cells.mzML
SUBJECT_SAMPLE_FACTORS           	-	23 BT474 TVB-3166 1 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:1 nM TVB-3166	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-3166 1 nM cells.mzML
SUBJECT_SAMPLE_FACTORS           	-	24 BT474 TVB-3166 20 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:20 nM TVB-3166	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-3166 20 nM cells.mzML
SUBJECT_SAMPLE_FACTORS           	-	25 BT474 TVB-3166 50 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:50 nM TVB-3166	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-3166 50 nM cells.mzML
SUBJECT_SAMPLE_FACTORS           	-	26 BT474 TVB-3166 200 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM TVB-3166	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-3166 200 nM cells.mzML
SUBJECT_SAMPLE_FACTORS           	-	27 BT474 TVB-3166 500 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM TVB-3166	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-3166 500 nM cells.mzML
SUBJECT_SAMPLE_FACTORS           	-	28 BT474 TVB-3166 5 uM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM TVB-3166	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-3166 5 uM cells.mzML
SUBJECT_SAMPLE_FACTORS           	-	29 BT474 TVB-3166 0 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:Control	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-3166 0 nM cells (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	30 BT474 TVB-3166 1 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:1 nM TVB-3166	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-3166 1 nM cells (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	31 BT474 TVB-3166 20 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:20 nM TVB-3166	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-3166 20 nM cells (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	32 BT474 TVB-3166 50 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:50 nM TVB-3166	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-3166 50 nM cells (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	33 BT474 TVB-3166 200 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM TVB-3166	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-3166 200 nM cells (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	34 BT474 TVB-3166 500 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM TVB-3166	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-3166 500 nM cells (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	35 BT474 TVB-3166 5 uM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM TVB-3166	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-3166 5 uM cells (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	36 BT474 TVB-3166 0 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:Control	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-3166 0 nM cells (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	37 BT474 TVB-3166 1 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:1 nM TVB-3166	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-3166 1 nM cells (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	38 BT474 TVB-3166 20 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:20 nM TVB-3166	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-3166 20 nM cells (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	39 BT474 TVB-3166 50 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:50 nM TVB-3166	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-3166 50 nM cells (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	40 BT474 TVB-3166 200 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM TVB-3166	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-3166 200 nM cells (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	41 BT474 TVB-3166 500 nM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM TVB-3166	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-3166 500 nM cells (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	42 BT474 TVB-3166 5 uM cells	Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM TVB-3166	RAW_FILE_NAME(Raw File Name)=20230217 pHILIC standards 9 Carni with TVB COLO adds.wiff; RAW_FILE_NAME(Raw File Name 1)=20230217 pHILIC standards 9 Carni with TVB COLO adds-BT474 TVB-3166 5 uM cells (3).mzML
#COLLECTION
CO:COLLECTION_SUMMARY            	For intracellular metabolite samples, the medium was aspirated, and cells were
CO:COLLECTION_SUMMARY            	washed with PBS volume matching the volume of the medium. Metabolites were
CO:COLLECTION_SUMMARY            	extracted with ice-cold 80% methanol. The volume of the solvent was 500 µl per
CO:COLLECTION_SUMMARY            	6-cm Petri dish (scaled according to the ratio of surface areas for other cell
CO:COLLECTION_SUMMARY            	containers). After adding the methanol solution, cells were scraped from the
CO:COLLECTION_SUMMARY            	plates, and all the content was transferred to Eppendorf tubes.
CO:COLLECTION_PROTOCOL_FILENAME  	DM_metabolomics_samples.txt
CO:SAMPLE_TYPE                   	Breast cancer cells
CO:COLLECTION_METHOD             	80% methanol extraction
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 RPMI-1640 supplemented with 10% dialyzed FBS and treated
TR:TREATMENT_SUMMARY             	with various concentrations of TVB-2640 and TVB-3166 for 24 h.
TR:TREATMENT_COMPOUND            	TVB-2640 (Denifanstat) and TVB-3166
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%
TR:CELL_MEDIA_LASTCHANGED        	24 h before collection
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Intracellular metabolites were extracted with ice-cold 80% methanol, and medium
SP:SAMPLEPREP_SUMMARY            	samples were extracted with 100% methanol. The samples were centrifuged at
SP:SAMPLEPREP_SUMMARY            	18,000 g 4C for 20 min. After transferring the supernatant to new tubes,
SP:SAMPLEPREP_SUMMARY            	centrifugation was repeated with the same parameters.
SP:SAMPLEPREP_PROTOCOL_FILENAME  	DM_metabolomics_samples.txt
SP:PROCESSING_STORAGE_CONDITIONS 	4℃
SP:EXTRACTION_METHOD             	80% 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          	Intracellular metabolites and medium metabolites
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Shimadzu 20AD
CH:COLUMN_NAME                   	Merck SeQuant ZIC-HILIC (150 x 2.1mm,5um)
CH:SOLVENT_A                     	100% Water; 0.01% ammonium hydroxide; 20 mM ammonium bicarbonate
CH:SOLVENT_B                     	100% Acetonitrile
CH:FLOW_GRADIENT                 	0-12.5 min, 80-30% B; 12.5-15 min, 30% B; 15-15.2 min, 30-80% B; 15.2-22.5 min,
CH:FLOW_GRADIENT                 	80% B
CH:FLOW_RATE                     	0-20 min, 0.2 ml/min; 20-21 min 0.2-0.3 ml/min; 21-22 min, 0.3 ml/min; 22-22.1
CH:FLOW_RATE                     	min, 0.2 ml/min; 22.1-22.5 min, 0.2 ml/min
CH:COLUMN_TEMPERATURE            	40
CH:COLUMN_PRESSURE               	900-3000 psi
CH:INJECTION_TEMPERATURE         	4
CH:SAMPLE_INJECTION              	5 ul
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	Schug's Lab
AN:OPERATOR_NAME                 	Dzmitry Mukha, Ph.D.
AN:DETECTOR_TYPE                 	High Energy Dynode (HED) and High-Capacity CEM (Continuous Electron Multiplier)
AN:SOFTWARE_VERSION              	SCIEX Analyst 1.7.3
AN:ACQUISITION_DATE              	02/17/2023
AN:DATA_FORMAT                   	.WIFF
#MS
MS:INSTRUMENT_NAME               	ABI Sciex 5500 QTrap
MS:INSTRUMENT_TYPE               	QTRAP
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Data were analyzed with SCIEX Multiquant 3.0.3.
MS:CAPILLARY_TEMPERATURE         	500 °C
MS:CAPILLARY_VOLTAGE             	4500
MS:DRY_GAS_FLOW                  	70
MS:DRY_GAS_TEMP                  	500 °C
MS:ION_SOURCE_TEMPERATURE        	500 °C
MS:ION_SPRAY_VOLTAGE             	4500
MS:SOURCE_TEMPERATURE            	500 °C
MS:SPRAY_VOLTAGE                 	4500
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Counts per second (cps)
MS_METABOLITE_DATA_START
Samples	01 BT474 TVB-2640 0 nM cells	02 BT474 TVB-2640 1 nM cells	03 BT474 TVB-2640 20 nM cells	04 BT474 TVB-2640 50 nM cells	05 BT474 TVB-2640 200 nM cells	06 BT474 TVB-2640 500 nM cells	07 BT474 TVB-2640 5 uM cells	08 BT474 TVB-2640 0 nM cells	09 BT474 TVB-2640 1 nM cells	10 BT474 TVB-2640 20 nM cells	11 BT474 TVB-2640 50 nM cells	12 BT474 TVB-2640 200 nM cells	13 BT474 TVB-2640 500 nM cells	14 BT474 TVB-2640 5 uM cells	15 BT474 TVB-2640 0 nM cells	16 BT474 TVB-2640 1 nM cells	17 BT474 TVB-2640 20 nM cells	18 BT474 TVB-2640 50 nM cells	19 BT474 TVB-2640 200 nM cells	20 BT474 TVB-2640 500 nM cells	21 BT474 TVB-2640 5 uM cells	22 BT474 TVB-3166 0 nM cells	23 BT474 TVB-3166 1 nM cells	24 BT474 TVB-3166 20 nM cells	25 BT474 TVB-3166 50 nM cells	26 BT474 TVB-3166 200 nM cells	27 BT474 TVB-3166 500 nM cells	28 BT474 TVB-3166 5 uM cells	29 BT474 TVB-3166 0 nM cells	30 BT474 TVB-3166 1 nM cells	31 BT474 TVB-3166 20 nM cells	32 BT474 TVB-3166 50 nM cells	33 BT474 TVB-3166 200 nM cells	34 BT474 TVB-3166 500 nM cells	35 BT474 TVB-3166 5 uM cells	36 BT474 TVB-3166 0 nM cells	37 BT474 TVB-3166 1 nM cells	38 BT474 TVB-3166 20 nM cells	39 BT474 TVB-3166 50 nM cells	40 BT474 TVB-3166 200 nM cells	41 BT474 TVB-3166 500 nM cells	42 BT474 TVB-3166 5 uM cells
Factors	Sample source:BT-474 Breast cancer cells | Drug Treatment:Control	Sample source:BT-474 Breast cancer cells | Drug Treatment:1 nM TVB-2640	Sample source:BT-474 Breast cancer cells | Drug Treatment:20 nM TVB-2640	Sample source:BT-474 Breast cancer cells | Drug Treatment:50 nM TVB-2640	Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM TVB-2640	Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM TVB-2640	Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM TVB-2640	Sample source:BT-474 Breast cancer cells | Drug Treatment:Control	Sample source:BT-474 Breast cancer cells | Drug Treatment:1 nM TVB-2640	Sample source:BT-474 Breast cancer cells | Drug Treatment:20 nM TVB-2640	Sample source:BT-474 Breast cancer cells | Drug Treatment:50 nM TVB-2640	Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM TVB-2640	Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM TVB-2640	Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM TVB-2640	Sample source:BT-474 Breast cancer cells | Drug Treatment:Control	Sample source:BT-474 Breast cancer cells | Drug Treatment:1 nM TVB-2640	Sample source:BT-474 Breast cancer cells | Drug Treatment:20 nM TVB-2640	Sample source:BT-474 Breast cancer cells | Drug Treatment:50 nM TVB-2640	Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM TVB-2640	Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM TVB-2640	Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM TVB-2640	Sample source:BT-474 Breast cancer cells | Drug Treatment:Control	Sample source:BT-474 Breast cancer cells | Drug Treatment:1 nM TVB-3166	Sample source:BT-474 Breast cancer cells | Drug Treatment:20 nM TVB-3166	Sample source:BT-474 Breast cancer cells | Drug Treatment:50 nM TVB-3166	Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM TVB-3166	Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM TVB-3166	Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM TVB-3166	Sample source:BT-474 Breast cancer cells | Drug Treatment:Control	Sample source:BT-474 Breast cancer cells | Drug Treatment:1 nM TVB-3166	Sample source:BT-474 Breast cancer cells | Drug Treatment:20 nM TVB-3166	Sample source:BT-474 Breast cancer cells | Drug Treatment:50 nM TVB-3166	Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM TVB-3166	Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM TVB-3166	Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM TVB-3166	Sample source:BT-474 Breast cancer cells | Drug Treatment:Control	Sample source:BT-474 Breast cancer cells | Drug Treatment:1 nM TVB-3166	Sample source:BT-474 Breast cancer cells | Drug Treatment:20 nM TVB-3166	Sample source:BT-474 Breast cancer cells | Drug Treatment:50 nM TVB-3166	Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM TVB-3166	Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM TVB-3166	Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM TVB-3166
O-Formyl-L-carnitine 85	42619.92216	62273.79233	44795.82415	11632.97499	35770.03095	26059.6118	105185.0917	213950.7794	45492.87838	103302.5876	82623.55302	27518.22612	25679.53253	22964.94694	35051.74214	37497.95715	49298.16646	181279.6084	36711.26835	65420.84493	54919.10655	29887.05265	23144.73056	20608.03965	62430.29304	21394.8209	54297.73538	149717.9277	37208.28751	104744.1999	74313.01987	27999.49166	20304.0362	123911.9944	20908.66304	42272.20843	58878.72983	83228.93371	28521.91189	19359.05353	48631.30441	16900.98827
O-Acetylcarnitine 85	225884426.7	212376188	214892447.7	207151711.5	228723767.1	245705876.2	338498299.8	202289477.3	227433003.5	196927335.8	201301919.5	203745110.4	245000375.4	319927594.2	192785275.3	203475789.1	243295454.4	207307768.8	215485357.3	252700944.6	317531546.4	186982178.5	205638003.4	203572706.7	211753833.1	231071420.6	231646488.4	270488563.7	185322472	198579493.1	169405200.3	174088931.5	230099657.5	213651847.1	313918785.9	180232748.2	191405844.4	184852872	162954125.3	195513932.9	214422883.6	291152462.4
O-Propionylcarnitine 85	17471872.35	17455494.96	16050339.9	16021852.53	14989942.86	16120916.49	16241948.57	15348915.45	13885709.68	16761185.76	12768929.95	15114004.92	15717619.12	16308860.32	15322017.97	16124977.44	18105790.79	14933157.83	14686792.63	16154706.11	18296733.02	19271498.88	21789626.68	19111990.39	19972671.14	16025164.65	17523953.72	10253427.69	21233363.62	15832209.53	13151610.3	16928404.93	15592368.88	16760728.63	11733753.55	20327289.9	19014745.01	16060142.75	13486632.29	12771038.25	15741268.89	10858644
O-Butyrylcarnitine 85	36765452.34	30959715.86	24868812.97	22437271.51	9254530.744	5795751.838	3350012.09	26392119.89	27388577.72	30504078.43	19391110.36	8949550.458	5180233.379	3498845.264	26350468.57	30915605.83	26730723.54	20712277.22	8727915.796	5133852.351	3365783.78	29743492.87	33632841.15	26443527.63	25106363.72	7003295.739	3823757.489	2438932.685	30358303.4	35780733.08	24966539.34	20484436.77	8908138.027	4104386.022	2841481.219	31067239.17	29637847.55	26323780.45	19111053.6	6828602.817	3254381.931	2378634.79
O-Valerylcarnitine 85	28821764.26	22093278.22	23834497.15	27494146.9	16813000.72	21671159.43	21164813.65	19345789.56	19436387.29	28185302.62	25281978.3	16534228.52	23386133.63	20558702.17	27800544.19	24310880.36	20691375.17	26171785.07	23540957.91	19734627.04	17583910.47	25290923.99	22993067.04	18466660.93	18781868.98	28781667.89	17490584.62	23080805.73	21775583.79	31745633.77	18901439.86	18049737.58	25675137.85	20451755.93	13733539.58	24619494.98	23196837.44	21682822.5	17056913.51	13917000.17	13439873.25	28024620.11
O-Malonylcarnitine 85	207981.2937	184642.039	284812.6195	187091.1334	461247.8176	991269.551	2955028.408	117140.75	239277.3094	160883.1759	267652.5449	491979.0227	1150562.681	2981619.149	141921.4556	222975.5007	182437.7099	189475.4093	523307.3117	1008441.124	2556589.502	192629.5437	237774.0458	182053.311	223721.367	407854.0247	841874.6595	1330851.765	133574.5582	129226.1805	177907.2648	152923.2332	331503.9271	695214.6498	1438517.673	234638.7599	202551.6652	213693.8431	189319.9278	323703.1653	723936.8341	1457231.885
O-Caproylcarnitine 85	5519726.428	4409736.681	3034786.154	3750226.655	2874471.008	4060992.343	3958606.459	3693206.104	2656054.135	3467803.697	3383073.706	2210638.783	3946188.027	4634513.728	3271730.448	3426586.518	3652276.258	3570285.132	3094503.076	3464509.488	4106530.68	3124256.963	2939724.071	3038941.506	4764062.484	2378871.881	3937779.477	3367657.851	3689929.269	4806000.128	3427882.059	2544848.571	3844400.937	3917419.679	4784317.363	3535689.816	3277865.1	3373472.406	3139269.636	2721114.85	2769934.909	3815658.705
O-Enanthylcarnitine 85	2770138.476	2423974.06	3714238.678	2060903.543	2143530.926	2757929.912	1896158.58	1590290.904	1646678.906	3210899.809	2388228.368	817830.34	3407237.923	2954116.803	2872855.628	2123387.79	2885293.526	2252223.659	1617819.401	1707445.104	4725655.106	2079082.466	2235381.877	1746561.418	988044.4014	4345706.524	2008385.777	3242046.122	3132780.515	3781316.197	1153926.005	1254660.347	2348975.155	1734885.305	1265497.624	2864794.239	1621266.321	1706440.94	1973592.503	1320634.528	1130937.865	4496011.691
O-Caprylylcarnitine 85	1473770.44	1213176.035	1139559.945	1278323.431	1156753.859	746801.7644	1155908.214	1098806.146	1050024.803	1459267.689	1219892.648	980523.2654	1297955.195	1204005.666	1450667.186	1170991.792	1301950.803	1219511.288	959702.7149	1192126.921	1253972.875	1517559.373	1597395.315	1224870.121	1115526.522	1307858.582	1026149.969	692105.877	1625472.583	1162238.599	810604.8035	753994.5183	1279483.495	1154459.913	1067780.431	1485384.211	971497.9177	886617.5658	1094219.469	1273572.262	1024727.078	1089887.263
O-Pelargonylcarnitine 85	107075.4553	145846.4995	112385.5737	73259.41171	110673.8377	167576.5455	107007.2644	162446.2602	140479.8315	117570.6099	98891.80604	104556.9261	143456.2457	47754.88078	68900.93181	105534.191	187916.1858	171905.3538	133376.8996	135668.7307	105631.7497	160031.6351	255925.7557	106139.5918	157185.3661	141971.6706	181260.1632	98893.52418	269969.038	136221.7525	111592.6804	150931.7704	161322.009	136917.1228	131160.1851	177107.3967	85738.01663	108435.9518	172988.2382	157665.6767	144999.338	83286.09012
O-Caprylcarnitine 85	404698.2665	334795.7813	319960.8698	330188.3566	412891.4387	260955.7915	213967.5524	194251.4293	342759.8851	504054.1431	340881.591	295906.1193	269849.3516	327782.5532	350392.9495	315885.7273	390713.3768	302185.599	246656.2171	290684.105	136411.5163	401382.0099	485110.7184	344753.3057	329266.5356	140137.4732	466408.2697	186772.3481	474201.9427	458609.8855	330059.4857	286371.7498	151229.7528	252749.5516	179113.4297	363588.3234	476792.6516	447414.405	283113.2894	176013.8042	168394.3133	334463.7972
O-Undecyloylcarnitine 85	100322.9555	116664.7414	205198.912	160641.1351	119466.9773	247005.0383	185587.4774	231165.9521	200760.3985	203774.3354	282713.4595	187025.9946	124053.0133	155117.2647	129021.4133	169704.9378	110130.5764	148647.3257	345012.9707	246435.275	88753.52221	210886.3152	256865.4409	189075.2643	263756.3409	212203.7714	214431.011	169064.5858	154572.8102	243556.3588	174243.2643	146020.1622	191791.4343	137809.6669	169893.0728	349302.7154	206674.4132	182903.0166	173854.6825	202704.0761	83536.32153	151951.2566
O-Lauroleoylcarnitine 85	240764.2354	284073.2466	121892.2763	250097.7178	140051.0525	261408.7974	196079.973	215928.6639	227570.3083	102235.7125	142314.6722	290627.7783	150044.6393	215512.9212	187212.7992	169542.3899	211207.437	226342.661	214009.3247	167585.4168	243219.306	158847.3857	145030.8211	277188.7469	83824.70463	214046.4243	168328.3935	133595.7316	218600.9409	237987.2995	271330.7793	296652.1808	255165.8056	243003.0218	150668.4836	161544.1759	141393.3789	221410.4299	191618.8375	178504.574	272154.0477	122548.2658
O-Lauroylcarnitine 85	323710.834	356847.537	251341.6152	246651.9691	159404.9925	186121.7506	139452.2859	249184.0583	314121.17	293374.4153	236143.3099	143206.1076	92073.41275	146262.9604	290172.7879	326937.6376	348407.5282	215115.1517	142798.4388	111507.739	81898.07986	396936.8713	381505.6531	328453.1264	289849.2083	80458.18362	115698.6739	108759.0972	342998.5383	379821.1636	300219.1186	207795.3968	105543.7333	104760.0712	60227.98464	375644.992	308610.6784	228784.0595	261587.9516	49311.07396	133051.6488	73506.53393
O-Tridecyloylcarnitine 85	56908.78685	85903.16363	125395.6587	82093.37197	67413.58862	64177.60101	140288.1578	130108.7623	86086.24675	123562.311	107825.2682	105815.059	77776.7925	88039.79498	139695.2281	93419.0295	137468.689	72808.16083	107660.3134	75974.51261	80240.38858	103262.3187	100923.8037	60706.57945	94101.54543	86483.65992	81525.70625	54951.58462	115956.2723	108324.9427	69170.66416	101563.9996	82071.28909	97739.46371	54426.88992	85300.48208	40229.51839	84123.81034	57385.06724	95464.60124	74707.47545	41313.41629
O-Myristoleoylcarnitine 85	386286.4808	428929.3383	311417.7365	396025.4565	161988.5546	111875.6658	113394.8336	353433.6673	461928.2358	473221.8658	355440.2541	199627.5393	120159.3692	101932.839	352714.1324	356508.2498	360563.0269	401127.5495	103525.6152	170474.7156	59953.13208	612068.6902	512879.9372	426770.5291	415728.4153	146643.5868	69210.46818	171675.6479	532362.2729	430949.0107	355756.5321	395515.6761	207901.0834	204795.9891	131615.0869	585773.1655	363895.7531	507759.2559	327965.0445	163627.4156	240363.1845	155759.3364
O-Myristoylcarnitine 85	4782108.541	4477401.541	3659234.873	3133288.213	642173.3728	393783.9135	263244.5793	4511025.222	4320145.067	3867191.67	2786424.8	713482.9369	356235.5432	200339.6102	4429315.501	4833204.607	4419784.291	2896311.588	691969.8131	346790.2063	177248.4225	5627880.815	6139712.567	4641875.785	3111406.04	602448.8598	372978.0437	253352.7732	5513855.999	5433803.295	4081938.172	3244724.547	659606.101	401097.7431	307599.292	6376270.538	5846987.006	4565797.267	2433774.496	604181.831	354218.6689	194404.4002
O-Pentadecyloylcarnitine 85	330809.4856	360366.7026	201082.061	266975.3371	135180.9463	120623.6527	123047.8659	234200.9353	256229.0693	220568.1688	256096.0864	103822.6323	68606.81115	98463.6429	230904.1743	317114.3482	371599.4733	273233.1609	75429.59056	121468.1506	107423.74	332354.3126	428487.3215	316112.5479	232276.896	147229.4012	64852.95603	73014.91311	236541.082	308797.787	270673.7122	229703.9435	112111.2332	112424.9614	68103.62021	312467.7258	236370.0409	289684.7937	154473.4332	133948.7783	93577.46589	93483.42779
O-Palmitoleoylcarnitine 85	1684427.523	1946350.35	1439768.148	1330433.189	457520.8581	263312.6708	212542.3433	1450607.655	1688751.768	1566555.369	1415327.492	492030.6407	244496.1614	169969.4268	1724668.207	1795603.28	1735243.15	1293135.253	414826.3892	381572.2803	203481.8512	2118472.935	2409579.092	1815077.753	1438618.288	464634.0389	309403.7101	233958.9808	2194159.039	1838288.595	1378202.547	1403096.79	405130.7991	301635.3379	263156.7084	2371191.931	2000419.034	1934616.338	1107049.925	341530.5243	201582.682	255884.6294
O-Palmitoylcarnitine 85	7540303.57	9034221.862	6539620.363	5830893.311	1477725.545	989937.8539	622454.1816	7484268.571	7463131.465	6979774.63	5986142.921	1511672.179	813552.026	542837.7461	8102408.124	9342763.48	8409302.425	5716108.764	1773671.048	745645.4606	481731.3596	10273332.03	10890302.4	8023761.323	6187287.725	1978614.857	937128.68	727453.1021	9344211.246	9243606.895	6692200.582	7077141.66	1633723.318	918684.7852	646517.1074	11580566.79	10431381.9	8865647.521	5546170.925	1413077.393	819443.468	672324.5039
O-Acyl(17:1)carnitine 85	112685.3844	93810.9076	42883.28582	63987.48242	20618.60443	72426.95805	93668.1055	71467.85176	64026.67402	143053.8639	52468.20455	29970.5931	80573.459	44889.65741	90745.72333	142882.5393	172497.2348	90472.9228	56473.91164	77278.41609	66215.69283	96175.03794	155065.3719	122501.6309	103176.7863	61574.66344	71165.26063	32526.95365	122794.4395	91713.92846	121196.7626	74310.79749	44298.41166	32422.62355	59890.7749	107676.5258	119867.2126	116177.0674	108666.61	74157.70588	81214.45501	68909.23396
O-Margaroylcarnitine 85	149622.6446	149984.5601	190127.4103	127965.8983	75410.69171	120637.2769	105936.2722	141892.5144	135477.0808	181799.9164	110743.973	53082.95961	99800.22488	51085.30591	180238.0528	101204.8205	164924.0231	88255.39251	110061.2558	62904.81321	59793.47423	163273.4668	204222.241	200359.2853	203452.4986	81214.95792	80739.12718	65576.7445	169246.4049	162748.9798	109866.7016	154227.1623	126197.7154	113196.4788	86137.52733	157515.8186	219031.3568	223787.8978	113186.0088	82106.64057	45693.32533	41777.25567
O-Oleoylcarnitine 85	1440716.035	1524552.842	1270649.085	1302906.593	473321.185	371545.0657	217743.5448	1266386.27	1426968.914	1596810.852	1099579.186	449711.2809	468354.465	201087.8649	1381303.778	1434300.271	1600859.48	1211571.592	590718.3556	383370.0615	219034.3646	2047600.377	2291494.594	1589956.485	1424464.856	792101.0927	381686.323	282036.3238	1569831.681	1540233.811	1416917.185	1598555.962	596966.4104	309944.555	311589.131	2203793.734	1776387.271	1707140.573	1140697.073	652828.9527	413285.8458	380468.4962
O-Stearoylcarnitine 85	658648.667	855649.5027	600730.8219	536179.0968	284360.7576	127249.1025	179764.7833	523082.1847	771345.9157	626408.784	606227.0261	213744.0213	241495.9682	157507.9677	632368.381	600776.5102	642356.3354	447398.5523	295425.5354	226911.7798	135205.9473	569099.8249	711224.0953	620402.1288	493890.2243	325395.4115	217471.46	173523.1504	579422.521	782648.0235	561506.6918	526222.4019	370590.0092	278098.0689	157479.4591	773404.3046	612437.5995	697675.0257	597280.2398	322178.0571	275617.7412	186742.2672
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	compound group name	expected retention time	retention time	transition	pubchem id	kegg id	regno
O-Formyl-L-carnitine 85	O-Formyl-L-carnitine	4.7	4.75	189.6074 - 190.6074
O-Acetylcarnitine 85	O-Acetylcarnitine	4.14	4.12	203.6230 - 204.6230	7045767	C02571	49952
O-Propionylcarnitine 85	O-Propionylcarnitine	3.51	3.46	217.6387 - 218.6387	4485	C03017	188824
O-Butyrylcarnitine 85	O-Butyrylcarnitine	2.91	2.92	231.6543 - 232.6543	213144	C02862	4483
O-Valerylcarnitine 85	O-Valerylcarnitine	2.77	2.76	245.6700 - 246.6700	6426903		42216
O-Malonylcarnitine 85	O-Malonylcarnitine	5.44	5.45	247.6129 - 248.6129	91825606
O-Caproylcarnitine 85	O-Caproylcarnitine	3.47	3.51	259.6856 - 260.6856	3246938		4481
O-Enanthylcarnitine 85	O-Enanthylcarnitine	2.5	2.54	273.7013 - 274.7013	42265		6426896
O-Caprylylcarnitine 85	O-Caprylylcarnitine	1.58	1.52	287.7169 - 288.7169	11953814	C02838	4482
O-Pelargonylcarnitine 85	O-Pelargonylcarnitine	1.7	1.53	301.7326 - 302.7326	42281		53481660
O-Caprylcarnitine 85	O-Caprylcarnitine	1.7	1.54	315.7482 - 316.7482	11953821	C03299	4486
O-Undecyloylcarnitine 85	O-Undecyloylcarnitine	1.6	1.39	329.7639 - 330.7639	42294		3072516
O-Lauroleoylcarnitine 85	O-Lauroleoylcarnitine	1.6	1.46	341.7639 - 342.7639	156961751		201483
O-Lauroylcarnitine 85	O-Lauroylcarnitine	1.6	1.57	343.7795 - 344.7795	168381		38095
O-Tridecyloylcarnitine 85	O-Tridecyloylcarnitine	1.6	1.57	357.7952 - 358.7952	3072472
O-Myristoleoylcarnitine 85	O-Myristoleoylcarnitine	1.6	1.56	369.7952 - 370.7952	53477791		38728
O-Myristoylcarnitine 85	O-Myristoylcarnitine	1.56	1.56	371.8108 - 372.8108	53477791		38728
O-Pentadecyloylcarnitine 85	O-Pentadecyloylcarnitine	1.58	1.54	385.8265 - 386.8265	93684		145720488
O-Palmitoleoylcarnitine 85	O-Palmitoleoylcarnitine	1.6	1.54	397.8265 - 398.8265	156908005
O-Palmitoylcarnitine 85	O-Palmitoylcarnitine	1.6	1.54	399.8421 - 400.8421	11953816	C02990	4484
O-Acyl(17:1)carnitine 85	O-Acyl(17:1)carnitine	1.6	1.46	411.8421 - 412.8421
O-Margaroylcarnitine 85	O-Margaroylcarnitine	1.6	1.49	413.8578 - 414.8578	145720489		93685
O-Oleoylcarnitine 85	O-Oleoylcarnitine	1.6	1.52	425.8578 - 426.8578	46907933
O-Stearoylcarnitine 85	O-Stearoylcarnitine	1.6	1.5	427.8734 - 428.8734	3006797
METABOLITES_END
#END