#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