{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST003436","ANALYSIS_ID":"AN005645","PROJECT_ID":"PR001941","VERSION":"1","CREATED_ON":"August 23, 2024, 8:14 pm"},

"PROJECT":{"PROJECT_TITLE":"The shutdown of NADH oxidation via Respiratory Complex I mimics fatty acid biosynthesis inhibition","PROJECT_TYPE":"LC-MS Quantitative Analysis","PROJECT_SUMMARY":"Proliferating cancer cells actively utilize anabolic processes for biomass production, including de novo biosynthesis of amino acids, nucleotides, and fatty acids. The key enzyme of the fatty acid biosynthesis pathway, fatty acid synthase (FASN), is widely recognized as a promising therapeutic target in cancer and other health conditions. Here, we establish a metabolic signature of FASN inhibition using a panel of pharmacological inhibitors (GSK2194069, TVB-2640, TVB-3166, C75, cerulenin, and Fasnall). We find that the activity of some commonly used FASN inhibitors is inconsistent with the metabolic signature of FASN inhibition (accumulation of malonate, succinate, malonyl coenzyme A, succinyl coenzyme A, and other metabolic perturbations). Moreover, we show that one of these putative FASN inhibitors, Fasnall, is a respiratory Complex I inhibitor that mimics FASN inhibition through NADH accumulation and consequent depletion of the tricarboxylic acid cycle metabolites. We demonstrate that Fasnall impairs tumor growth in several oxidative phosphorylation-dependent cancer models, including combination therapy-resistant melanoma patient-derived xenografts. Fasnall administration does not reproduce neurological side effects in mice reported for other Complex I inhibitors. Our results have significant implications for understanding the FASN role in human health and disease and provide evidence of therapeutic potential for Complex I inhibitors with fast systemic clearance. Our findings also highlight the continuing need for validation of small molecule inhibitors to distinguish high-quality chemical probes and to expand the understanding of their application.","INSTITUTE":"Wistar Institute","DEPARTMENT":"Molecular and Cellular Oncogenesis Program, Ellen and Ronald Caplan Cancer Center","LABORATORY":"Schug''s Lab","LAST_NAME":"Mukha","FIRST_NAME":"Dzmitry","ADDRESS":"3601 Spruce St., Philadelphia, Pennsylvania 19104, USA","EMAIL":"dmukha@wistar.org","PHONE":"+12154956903","FUNDING_SOURCE":"This work was supported by grants from the National Institutes of Health (NIH) National Cancer Institute (NCI) DP2 CA249950-01 (Z.T.S.), NIH NCI P01 CA114046 (Z.T.S.), Melanoma Research Foundation 717173 (Z.T.S.), and Susan G. Komen CCR19608782 (Z.T.S.).","PROJECT_COMMENTS":"Project PR001941","PUBLICATIONS":"Submission Pending","CONTRIBUTORS":"Dzmitry Mukha, Jena Dessain, Seamus O’Connor, Katherine Pniewski, Fabrizio Bertolazzi, Jeet Patel, Mary Mullins, Zachary T. Schug"},

"STUDY":{"STUDY_TITLE":"Pharmacokinetics of Fasnall in NSG mice","STUDY_SUMMARY":"Fasnall concentrations in plasma, heart, liver, and brain of NSG mice were monitored after 10 mg/kg intraperitoneal bolus.","INSTITUTE":"Wistar Institute","DEPARTMENT":"Molecular and Cellular Oncogenesis Program, Ellen and Ronald Caplan Cancer Center","LABORATORY":"Schug''s Lab","LAST_NAME":"Mukha","FIRST_NAME":"Dzmitry","ADDRESS":"3601 Spruce St, Philadelphia, PA 19104, USA","EMAIL":"dmukha@wistar.org","PHONE":"+12154956903","NUM_GROUPS":"27","TOTAL_SUBJECTS":"82","PUBLICATIONS":"Submission Pending"},

"SUBJECT":{"SUBJECT_TYPE":"Mammal","SUBJECT_SPECIES":"Mus musculus","TAXONOMY_ID":"10090","GENOTYPE_STRAIN":"NOD Scid Gamma (NSG)","AGE_OR_AGE_RANGE":"3 months","WEIGHT_OR_WEIGHT_RANGE":"24-33 g","GENDER":"Female","ANIMAL_ANIMAL_SUPPLIER":"Wistar Animal Facility","ANIMAL_HOUSING":"Wistar Animal Facility","ANIMAL_FEED":"Standard chow diet"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"01 Blank",
"Factors":{"Sample source":"NA","Sample Type":"Blank","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Blank.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"02 DMEM/F12 no adds",
"Factors":{"Sample source":"NA","Sample Type":"QC","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-DMEM_F12 no adds.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"03 Plasma Fasnall Std 0.2 ng/ml",
"Factors":{"Sample source":"Murine plasma","Sample Type":"Plasma-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Plasma Fasnall Std 0.2 ng_ml.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"04 Plasma Fasnall Std 1 ng/ml",
"Factors":{"Sample source":"Murine plasma","Sample Type":"Plasma-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Plasma Fasnall Std 1 ng_ml.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"05 Plasma Fasnall Std 2 ng/ml",
"Factors":{"Sample source":"Murine plasma","Sample Type":"Plasma-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Plasma Fasnall Std 2 ng_ml.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"06 Plasma Fasnall Std 10 ng/ml",
"Factors":{"Sample source":"Murine plasma","Sample Type":"Plasma-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Plasma Fasnall Std 10 ng_ml.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"07 Plasma Fasnall Std 20 ng/ml",
"Factors":{"Sample source":"Murine plasma","Sample Type":"Plasma-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Plasma Fasnall Std 20 ng_ml.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"08 Plasma Fasnall Std 100 ng/ml",
"Factors":{"Sample source":"Murine plasma","Sample Type":"Plasma-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Plasma Fasnall Std 100 ng_ml.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"09 Plasma Fasnall Std 250 ng/ml",
"Factors":{"Sample source":"Murine plasma","Sample Type":"Plasma-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Plasma Fasnall Std 250 ng_ml.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"10 Plasma Fasnall Std 500 ng/ml",
"Factors":{"Sample source":"Murine plasma","Sample Type":"Plasma-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Plasma Fasnall Std 500 ng_ml.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"11 Plasma Fasnall Std 1 ug/ml",
"Factors":{"Sample source":"Murine plasma","Sample Type":"Plasma-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Plasma Fasnall Std 1 ug_ml.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"12 Plasma Fasnall Std 2.5 ug/ml",
"Factors":{"Sample source":"Murine plasma","Sample Type":"Plasma-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Plasma Fasnall Std 2.5 ug_ml.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"13 Plasma Fasnall Std 5 ug/ml",
"Factors":{"Sample source":"Murine plasma","Sample Type":"Plasma-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Plasma Fasnall Std 5 ug_ml.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"14 Plasma Fasnall Std 10 ug/ml",
"Factors":{"Sample source":"Murine plasma","Sample Type":"Plasma-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Plasma Fasnall Std 10 ug_ml.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"15 Plasma Fasnall Std 25 ug/ml",
"Factors":{"Sample source":"Murine plasma","Sample Type":"Plasma-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Plasma Fasnall Std 25 ug_ml.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"16 Plasma Fasnall Std 50 ug/ml",
"Factors":{"Sample source":"Murine plasma","Sample Type":"Plasma-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Plasma Fasnall Std 50 ug_ml.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"17 Blank",
"Factors":{"Sample source":"NA","Sample Type":"Blank","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Blank (2).mzML"}
},
{
"Subject ID":"-",
"Sample ID":"18 Fasnall PK 1908 6 hrs Plasma",
"Factors":{"Sample source":"Murine plasma","Sample Type":"Plasma","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1908 6 hrs Plasma.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"19 Fasnall PK 1907 6 hrs Plasma",
"Factors":{"Sample source":"Murine plasma","Sample Type":"Plasma","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1907 6 hrs Plasma.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"20 Fasnall PK 1906 6 hrs Plasma",
"Factors":{"Sample source":"Murine plasma","Sample Type":"Plasma","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1906 6 hrs Plasma.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"21 Fasnall PK 1905 4 hrs Plasma",
"Factors":{"Sample source":"Murine plasma","Sample Type":"Plasma","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1905 4 hrs Plasma.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"22 Fasnall PK 1904 4 hrs Plasma",
"Factors":{"Sample source":"Murine plasma","Sample Type":"Plasma","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1904 4 hrs Plasma.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"23 Fasnall PK 1903 4 hrs Plasma",
"Factors":{"Sample source":"Murine plasma","Sample Type":"Plasma","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1903 4 hrs Plasma.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"24 Fasnall PK 1902 3 hrs Plasma",
"Factors":{"Sample source":"Murine plasma","Sample Type":"Plasma","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1902 3 hrs Plasma.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"25 Fasnall PK 1901 3 hrs Plasma",
"Factors":{"Sample source":"Murine plasma","Sample Type":"Plasma","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1901 3 hrs Plasma.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"26 Fasnall PK 1900 3 hrs Plasma",
"Factors":{"Sample source":"Murine plasma","Sample Type":"Plasma","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1900 3 hrs Plasma.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"27 Fasnall PK 1899 2 hrs Plasma",
"Factors":{"Sample source":"Murine plasma","Sample Type":"Plasma","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1899 2 hrs Plasma.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"28 Fasnall PK 1898 2 hrs Plasma",
"Factors":{"Sample source":"Murine plasma","Sample Type":"Plasma","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1898 2 hrs Plasma.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"29 Fasnall PK 1897 2 hrs Plasma",
"Factors":{"Sample source":"Murine plasma","Sample Type":"Plasma","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1897 2 hrs Plasma.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"30 Fasnall PK 1896 1 hr Plasma",
"Factors":{"Sample source":"Murine plasma","Sample Type":"Plasma","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1896 1 hr Plasma.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"31 Fasnall PK 1895 1 hr Plasma",
"Factors":{"Sample source":"Murine plasma","Sample Type":"Plasma","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1895 1 hr Plasma.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"32 Fasnall PK 1894 1 hr Plasma",
"Factors":{"Sample source":"Murine plasma","Sample Type":"Plasma","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1894 1 hr Plasma.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"33 Fasnall PK 1892 15 min Plasma",
"Factors":{"Sample source":"Murine plasma","Sample Type":"Plasma","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1892 15 min Plasma.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"34 Fasnall PK 1891 15 min Plasma",
"Factors":{"Sample source":"Murine plasma","Sample Type":"Plasma","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1891 15 min Plasma.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"35 Fasnall PK 1892 15 min Plasma",
"Factors":{"Sample source":"Murine plasma","Sample Type":"Plasma","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1892 15 min Plasma (2).mzML"}
},
{
"Subject ID":"-",
"Sample ID":"36 Fasnall PK 1891 15 min Plasma",
"Factors":{"Sample source":"Murine plasma","Sample Type":"Plasma","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1891 15 min Plasma (2).mzML"}
},
{
"Subject ID":"-",
"Sample ID":"37 Fasnall PK Control Heart",
"Factors":{"Sample source":"Murine heart","Sample Type":"Tissue metabolite extract","Drug Treatment":"Control","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK Control Heart.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"38 Fasnall PK Control Heart",
"Factors":{"Sample source":"Murine heart","Sample Type":"Tissue metabolite extract","Drug Treatment":"Control","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK Control Heart (2).mzML"}
},
{
"Subject ID":"-",
"Sample ID":"39 Fasnall PK Control Heart",
"Factors":{"Sample source":"Murine heart","Sample Type":"Tissue metabolite extract","Drug Treatment":"Control","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK Control Heart (3).mzML"}
},
{
"Subject ID":"-",
"Sample ID":"40 Fasnall PK 1908 6 hrs Heart",
"Factors":{"Sample source":"Murine heart","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"6 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1908 6 hrs Heart.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"41 Fasnall PK 1907 6 hrs Heart",
"Factors":{"Sample source":"Murine heart","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"6 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1907 6 hrs Heart.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"42 Fasnall PK 1906 6 hrs Heart",
"Factors":{"Sample source":"Murine heart","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"6 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1906 6 hrs Heart.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"43 Fasnall PK 1905 4 hrs Heart",
"Factors":{"Sample source":"Murine heart","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"4 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1905 4 hrs Heart.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"44 Fasnall PK 1904 4 hrs Heart",
"Factors":{"Sample source":"Murine heart","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"4 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1904 4 hrs Heart.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"45 Fasnall PK 1903 4 hrs Heart",
"Factors":{"Sample source":"Murine heart","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"4 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1903 4 hrs Heart.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"46 Fasnall PK 1902 3 hrs Heart",
"Factors":{"Sample source":"Murine heart","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"3 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1902 3 hrs Heart.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"47 Fasnall PK 1901 3 hrs Heart",
"Factors":{"Sample source":"Murine heart","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"3 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1901 3 hrs Heart.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"48 Fasnall PK 1900 3 hrs Heart",
"Factors":{"Sample source":"Murine heart","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"3 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1900 3 hrs Heart.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"49 Fasnall PK 1899 2 hrs Heart",
"Factors":{"Sample source":"Murine heart","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"2 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1899 2 hrs Heart.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"50 Fasnall PK 1898 2 hrs Heart",
"Factors":{"Sample source":"Murine heart","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"2 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1898 2 hrs Heart.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"51 Fasnall PK 1897 2 hrs Heart",
"Factors":{"Sample source":"Murine heart","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"2 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1897 2 hrs Heart.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"52 Fasnall PK 1896 1 hr Heart",
"Factors":{"Sample source":"Murine heart","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"1 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1896 1 hr Heart.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"53 Fasnall PK 1895 1 hr Heart",
"Factors":{"Sample source":"Murine heart","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"1 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1895 1 hr Heart.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"54 Fasnall PK 1894 1 hr Heart",
"Factors":{"Sample source":"Murine heart","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"1 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1894 1 hr Heart.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"55 Fasnall PK 1893 15 min Heart",
"Factors":{"Sample source":"Murine heart","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"15 min"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1893 15 min Heart.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"56 Fasnall PK 1892 15 min Heart",
"Factors":{"Sample source":"Murine heart","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"15 min"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1892 15 min Heart.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"57 Fasnall PK 1891 15 min Heart",
"Factors":{"Sample source":"Murine heart","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"15 min"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1891 15 min Heart.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"58 F12 Blue",
"Factors":{"Sample source":"FBS-based standard","Sample Type":"FBS-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-F12 Blue.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"59 F11 Blue",
"Factors":{"Sample source":"FBS-based standard","Sample Type":"FBS-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-F11 Blue.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"60 F10 Blue",
"Factors":{"Sample source":"FBS-based standard","Sample Type":"FBS-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-F10 Blue.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"61 F09 Blue",
"Factors":{"Sample source":"FBS-based standard","Sample Type":"FBS-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-F09 Blue.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"62 F08 Blue",
"Factors":{"Sample source":"FBS-based standard","Sample Type":"FBS-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-F08 Blue.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"63 F07 Blue",
"Factors":{"Sample source":"FBS-based standard","Sample Type":"FBS-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-F07 Blue.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"64 F06 Blue",
"Factors":{"Sample source":"FBS-based standard","Sample Type":"FBS-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-F06 Blue.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"65 F05 Blue",
"Factors":{"Sample source":"FBS-based standard","Sample Type":"FBS-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-F05 Blue.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"66 F04 Blue",
"Factors":{"Sample source":"FBS-based standard","Sample Type":"FBS-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-F04 Blue.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"67 F03 Blue 25 uM",
"Factors":{"Sample source":"FBS-based standard","Sample Type":"FBS-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-F03 Blue 25 uM.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"68 F02 Blue 50 uM",
"Factors":{"Sample source":"FBS-based standard","Sample Type":"FBS-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-F02 Blue 50 uM.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"69 F01 Blue 100 uM Fasnall in dFBS",
"Factors":{"Sample source":"FBS-based standard","Sample Type":"FBS-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-F01 Blue 100 uM Fasnall in dFBS.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"70 Blank",
"Factors":{"Sample source":"NA","Sample Type":"Blank","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Blank (3).mzML"}
},
{
"Subject ID":"-",
"Sample ID":"71 DMEM/F12 no adds",
"Factors":{"Sample source":"QC","Sample Type":"QC","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-DMEM_F12 no adds (2).mzML"}
},
{
"Subject ID":"-",
"Sample ID":"72 F12 Red",
"Factors":{"Sample source":"FBS-based standard","Sample Type":"FBS-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-F12 Red.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"73 F11 Red",
"Factors":{"Sample source":"FBS-based standard","Sample Type":"FBS-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-F11 Red.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"74 F10 Red",
"Factors":{"Sample source":"FBS-based standard","Sample Type":"FBS-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-F10 Red.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"75 F09 Red",
"Factors":{"Sample source":"FBS-based standard","Sample Type":"FBS-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-F09 Red.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"76 F08 Red",
"Factors":{"Sample source":"FBS-based standard","Sample Type":"FBS-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-F08 Red.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"77 F07 Red",
"Factors":{"Sample source":"FBS-based standard","Sample Type":"FBS-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-F07 Red.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"78 F06 Red",
"Factors":{"Sample source":"FBS-based standard","Sample Type":"FBS-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-F06 Red.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"79 F05 Red",
"Factors":{"Sample source":"FBS-based standard","Sample Type":"FBS-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-F05 Red.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"80 F04 Red",
"Factors":{"Sample source":"FBS-based standard","Sample Type":"FBS-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-F04 Red.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"81 F03 Red 25 uM",
"Factors":{"Sample source":"FBS-based standard","Sample Type":"FBS-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-F03 Red 25 uM.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"82 F02 Red 50 uM",
"Factors":{"Sample source":"FBS-based standard","Sample Type":"FBS-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-F02 Red 50 uM.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"83 F01 Red 100 uM Fasnall in dFBS",
"Factors":{"Sample source":"FBS-based standard","Sample Type":"FBS-based standard","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-F01 Red 100 uM Fasnall in dFBS.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"84 Blank",
"Factors":{"Sample source":"NA","Sample Type":"Blank","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Blank (4).mzML"}
},
{
"Subject ID":"-",
"Sample ID":"85 Fasnall PK Control Liver",
"Factors":{"Sample source":"Murine liver","Sample Type":"Tissue metabolite extract","Drug Treatment":"Control","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK Control Liver.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"86 Fasnall PK Control Liver",
"Factors":{"Sample source":"Murine liver","Sample Type":"Tissue metabolite extract","Drug Treatment":"Control","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK Control Liver (2).mzML"}
},
{
"Subject ID":"-",
"Sample ID":"87 Fasnall PK Control Liver",
"Factors":{"Sample source":"Murine liver","Sample Type":"Tissue metabolite extract","Drug Treatment":"Control","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK Control Liver (3).mzML"}
},
{
"Subject ID":"-",
"Sample ID":"88 Fasnall PK 1908 6 hrs Liver",
"Factors":{"Sample source":"Murine liver","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"6 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1908 6 hrs Liver.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"89 Fasnall PK 1907 6 hrs Liver",
"Factors":{"Sample source":"Murine liver","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"6 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1907 6 hrs Liver.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"90 Fasnall PK 1906 6 hrs Liver",
"Factors":{"Sample source":"Murine liver","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"6 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1906 6 hrs Liver.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"91 Fasnall PK 1905 4 hrs Liver",
"Factors":{"Sample source":"Murine liver","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"4 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1905 4 hrs Liver.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"92 Fasnall PK 1904 4 hrs Liver",
"Factors":{"Sample source":"Murine liver","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"4 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1904 4 hrs Liver.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"93 Fasnall PK 1903 4 hrs Liver",
"Factors":{"Sample source":"Murine liver","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"4 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1903 4 hrs Liver.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"94 Fasnall PK 1902 3 hrs Liver",
"Factors":{"Sample source":"Murine liver","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"3 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1902 3 hrs Liver.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"95 Fasnall PK 1901 3 hrs Liver",
"Factors":{"Sample source":"Murine liver","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"3 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1901 3 hrs Liver.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"96 Fasnall PK 1900 3 hrs Liver",
"Factors":{"Sample source":"Murine liver","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"3 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1900 3 hrs Liver.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"97 Fasnall PK 1899 2 hrs Liver",
"Factors":{"Sample source":"Murine liver","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"2 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1899 2 hrs Liver.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"98 Fasnall PK 1897 2 hrs Liver",
"Factors":{"Sample source":"Murine liver","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"2 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1897 2 hrs Liver.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"99 Fasnall PK 1899 2 hrs Liver",
"Factors":{"Sample source":"Murine liver","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"2 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1899 2 hrs Liver (2).mzML"}
},
{
"Subject ID":"-",
"Sample ID":"100 Fasnall PK 1896 1 hr Liver",
"Factors":{"Sample source":"Murine liver","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"1 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1896 1 hr Liver.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"101 Fasnall PK 1895 1 hr Liver",
"Factors":{"Sample source":"Murine liver","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"1 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1895 1 hr Liver.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"102 Fasnall PK 1894 1 hr Liver",
"Factors":{"Sample source":"Murine liver","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"1 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1894 1 hr Liver.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"103 Fasnall PK 1893 15 min Liver",
"Factors":{"Sample source":"Murine liver","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"15 min"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1893 15 min Liver.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"104 Fasnall PK 1892 15 min Liver",
"Factors":{"Sample source":"Murine liver","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"15 min"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1892 15 min Liver.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"105 Fasnall PK 1891 15 min Liver",
"Factors":{"Sample source":"Murine liver","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"15 min"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1891 15 min Liver.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"106 Fasnall PK Control Brain",
"Factors":{"Sample source":"Murine brain","Sample Type":"Tissue metabolite extract","Drug Treatment":"Control","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK Control Brain.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"107 Fasnall PK Control Brain",
"Factors":{"Sample source":"Murine brain","Sample Type":"Tissue metabolite extract","Drug Treatment":"Control","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK Control Brain (2).mzML"}
},
{
"Subject ID":"-",
"Sample ID":"108 Fasnall PK Control Brain",
"Factors":{"Sample source":"Murine brain","Sample Type":"Tissue metabolite extract","Drug Treatment":"Control","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK Control Brain (3).mzML"}
},
{
"Subject ID":"-",
"Sample ID":"109 Fasnall PK 1908 6 hrs Brain",
"Factors":{"Sample source":"Murine brain","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"6 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1908 6 hrs Brain.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"110 Fasnall PK 1907 6 hrs Brain",
"Factors":{"Sample source":"Murine brain","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"6 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1907 6 hrs Brain.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"111 Fasnall PK 1906 6 hrs Brain",
"Factors":{"Sample source":"Murine brain","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"6 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1906 6 hrs Brain.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"112 Fasnall PK 1905 4 hrs Brain",
"Factors":{"Sample source":"Murine brain","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"4 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1905 4 hrs Brain.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"113 Fasnall PK 1904 4 hrs Brain",
"Factors":{"Sample source":"Murine brain","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"4 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1904 4 hrs Brain.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"114 Fasnall PK 1903 4 hrs Brain",
"Factors":{"Sample source":"Murine brain","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"4 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1903 4 hrs Brain.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"115 Fasnall PK 1902 3 hrs Brain",
"Factors":{"Sample source":"Murine brain","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"3 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1902 3 hrs Brain.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"116 Fasnall PK 1901 3 hrs Brain",
"Factors":{"Sample source":"Murine brain","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"3 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1901 3 hrs Brain.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"117 Fasnall PK 1900 3 hrs Brain",
"Factors":{"Sample source":"Murine brain","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"3 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1900 3 hrs Brain.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"118 Fasnall PK 1899 2 hrs Brain",
"Factors":{"Sample source":"Murine brain","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"2 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1899 2 hrs Brain.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"119 Fasnall PK 1898 2 hrs Brain",
"Factors":{"Sample source":"Murine brain","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"2 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1898 2 hrs Brain.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"120 Fasnall PK 1897 2 hrs Brain",
"Factors":{"Sample source":"Murine brain","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"2 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1897 2 hrs Brain.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"121 Fasnall PK 1896 1 hr Brain",
"Factors":{"Sample source":"Murine brain","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"1 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1896 1 hr Brain.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"122 Fasnall PK 1895 1 hr Brain",
"Factors":{"Sample source":"Murine brain","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"1 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1895 1 hr Brain.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"123 Fasnall PK 1894 1 hr Brain",
"Factors":{"Sample source":"Murine brain","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"1 h"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1894 1 hr Brain.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"124 Fasnall PK 1893 15 min Brain",
"Factors":{"Sample source":"Murine brain","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"15 min"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1893 15 min Brain.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"125 Fasnall PK 1892 15 min Brain",
"Factors":{"Sample source":"Murine brain","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"15 min"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1892 15 min Brain.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"126 Fasnall PK 1891 15 min Brain",
"Factors":{"Sample source":"Murine brain","Sample Type":"Tissue metabolite extract","Drug Treatment":"10 mg/kg Fasnall","Time post-injection":"15 min"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Fasnall PK 1891 15 min Brain.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"127 DMEM/F12 no adds",
"Factors":{"Sample source":"NA","Sample Type":"QC","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-DMEM_F12 no adds (3).mzML"}
},
{
"Subject ID":"-",
"Sample ID":"128 Blank",
"Factors":{"Sample source":"NA","Sample Type":"Blank","Drug Treatment":"NA","Time post-injection":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20230912 Dima Fasnall PK Organs.wiff","RAW_FILE_NAME(Raw File Name 1)":"20230912 Dima Fasnall PK Organs-Blank (5).mzML"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Plasma metabolomics samples were prepared from whole blood mixed with EDTA to 10 mM final concentration. To separate plasma, blood samples were centrifuged at 2,000 g and 4 °C for 10 min. Then, 50 µl of plasma were mixed with 450 µl of 100% methanol to reach 90% final methanol concentration. Tissue metabolite extracts were prepared from ~50 mg snap-frozen tissue samples. Each sample was weighed while frozen. Frozen samples were ground at the temperature of liquid nitrogen by Retch Cryomill. Then, 80% methanol was added to each tube at a ratio of 1 ml per 50 mg of tissue. Regardless of the type of metabolite extracts, all samples were centrifuged at 18,000 g and 4 °C for 20 min. The supernatant was then transferred to new Eppendorf tubes and centrifuged again with the same parameters. After centrifugation, the extracts were transferred to glass LC-MS vials.","COLLECTION_PROTOCOL_FILENAME":"DM_metabolomics_samples.txt","SAMPLE_TYPE":"Brain, Heart, Liver, Blood(plasma)","COLLECTION_METHOD":"80% methanol extraction for organs, 90% for plasma","STORAGE_CONDITIONS":"-80℃","COLLECTION_VIALS":"1.5 ml plastic centrifuge tubes","STORAGE_VIALS":"1.5 ml plastic centrifuge tubes"},

"TREATMENT":{"TREATMENT_SUMMARY":"Cells were grown in RPMI-1640 supplemented with 10% dialyzed FBS and treated with various concentrations of dimethylmalonate (DMM) for 24 h.","TREATMENT_COMPOUND":"Fasnall (1-benzyl-N-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-amine, Enamine EN300-14327544)","TREATMENT_VEHICLE":"1:1 DMSO:PBS"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Plasma metabolomics samples were prepared from whole blood mixed with EDTA to 10 mM final concentration. To separate plasma, blood samples were centrifuged at 2,000 g and 4 °C for 10 min. Then, 50 µl of plasma were mixed with 450 µl of 100% methanol to reach 90% final methanol concentration. Tissue metabolite extracts were prepared from ~50 mg snap-frozen tissue samples. Each sample was weighed while frozen. Frozen samples were ground at the temperature of liquid nitrogen by Retch Cryomill. Then, 80% methanol was added to each tube at a ratio of 1 ml per 50 mg of tissue. Regardless of the type of metabolite extracts, all samples were centrifuged at 18,000 g and 4 °C for 20 min. The supernatant was then transferred to new Eppendorf tubes and centrifuged again with the same parameters. After centrifugation, the extracts were transferred to glass LC-MS vials.","SAMPLEPREP_PROTOCOL_FILENAME":"DM_metabolomics_samples.txt","PROCESSING_STORAGE_CONDITIONS":"4℃","EXTRACTION_METHOD":"80% methanol for organs, 90% for plasma","EXTRACT_ENRICHMENT":"None","EXTRACT_CLEANUP":"None","EXTRACT_STORAGE":"-80℃","SAMPLE_RESUSPENSION":"None","SAMPLE_DERIVATIZATION":"None","SAMPLE_SPIKING":"None","SUBCELLULAR_LOCATION":"Intracellular metabolites and medium metabolites"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Shimadzu 20AD","COLUMN_NAME":"Merck SeQuant ZIC-HILIC (150 x 2.1mm,5um)","SOLVENT_A":"100% Water; 0.01% ammonium hydroxide; 20 mM ammonium bicarbonate","SOLVENT_B":"100% Acetonitrile","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, 80% B","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 min, 0.2 ml/min; 22.1-22.5 min, 0.2 ml/min","COLUMN_TEMPERATURE":"40","COLUMN_PRESSURE":"900-3000 psi","INJECTION_TEMPERATURE":"4","SAMPLE_INJECTION":"1-5 ul"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","LABORATORY_NAME":"Schug''s Lab","OPERATOR_NAME":"Dzmitry Mukha, Ph.D.","DETECTOR_TYPE":"High Energy Dynode (HED) and High-Capacity CEM (Continuous Electron Multiplier)","SOFTWARE_VERSION":"SCIEX Analyst 1.7.3","ACQUISITION_DATE":"09/12/2023","DATA_FORMAT":".WIFF"},

"MS":{"INSTRUMENT_NAME":"ABI Sciex 5500 QTrap","INSTRUMENT_TYPE":"QTRAP","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"Data were analyzed with SCIEX Multiquant 3.0.3.","CAPILLARY_TEMPERATURE":"500 °C","CAPILLARY_VOLTAGE":"-4500","DRY_GAS_FLOW":"70","DRY_GAS_TEMP":"500 °C","ION_SOURCE_TEMPERATURE":"500 °C","ION_SPRAY_VOLTAGE":"-4500","MASS_ACCURACY":"UNIT","SOURCE_TEMPERATURE":"500 °C","SPRAY_VOLTAGE":"-4500","DESOLVATION_GAS_FLOW":"70","DESOLVATION_TEMPERATURE":"500 °C"},

"MS_METABOLITE_DATA":{
"Units":"Counts per second (cps)",

"Data":[{"Metabolite":"Formic PAR","01 Blank":"1035338.84","02 DMEM/F12 no adds":"5582136.553","03 Plasma Fasnall Std 0.2 ng/ml":"3556735.158","04 Plasma Fasnall Std 1 ng/ml":"1442363.984","05 Plasma Fasnall Std 2 ng/ml":"1597738.685","06 Plasma Fasnall Std 10 ng/ml":"1346693.377","07 Plasma Fasnall Std 20 ng/ml":"1489756.926","08 Plasma Fasnall Std 100 ng/ml":"5424861.414","09 Plasma Fasnall Std 250 ng/ml":"1161174.304","10 Plasma Fasnall Std 500 ng/ml":"1594405.82","11 Plasma Fasnall Std 1 ug/ml":"4558001.381","12 Plasma Fasnall Std 2.5 ug/ml":"3930745.645","13 Plasma Fasnall Std 5 ug/ml":"2527169.073","14 Plasma Fasnall Std 10 ug/ml":"2103972.868","15 Plasma Fasnall Std 25 ug/ml":"2917873.666","16 Plasma Fasnall Std 50 ug/ml":"771122.5672","17 Blank":"1409260.498","18 Fasnall PK 1908 6 hrs Plasma":"4249185.029","19 Fasnall PK 1907 6 hrs Plasma":"1400337.673","20 Fasnall PK 1906 6 hrs Plasma":"6193744.355","21 Fasnall PK 1905 4 hrs Plasma":"2985590.727","22 Fasnall PK 1904 4 hrs Plasma":"3768347.599","23 Fasnall PK 1903 4 hrs Plasma":"2272170.653","24 Fasnall PK 1902 3 hrs Plasma":"6401837.883","25 Fasnall PK 1901 3 hrs Plasma":"2597404.048","26 Fasnall PK 1900 3 hrs Plasma":"2558327.685","27 Fasnall PK 1899 2 hrs Plasma":"2043138.986","28 Fasnall PK 1898 2 hrs Plasma":"1719905.229","29 Fasnall PK 1897 2 hrs Plasma":"5020656.457","30 Fasnall PK 1896 1 hr Plasma":"1245156.923","31 Fasnall PK 1895 1 hr Plasma":"4474468.676","32 Fasnall PK 1894 1 hr Plasma":"521390.2889","33 Fasnall PK 1892 15 min Plasma":"1618619.969","34 Fasnall PK 1891 15 min Plasma":"2771751.008","35 Fasnall PK 1892 15 min Plasma":"1760627.782","36 Fasnall PK 1891 15 min Plasma":"6794537.015","37 Fasnall PK Control Heart":"6804295.168","38 Fasnall PK Control Heart":"5627632.5","39 Fasnall PK Control Heart":"31559582.79","40 Fasnall PK 1908 6 hrs Heart":"4945138.916","41 Fasnall PK 1907 6 hrs Heart":"2753970.852","42 Fasnall PK 1906 6 hrs Heart":"7966525.93","43 Fasnall PK 1905 4 hrs Heart":"2970728.815","44 Fasnall PK 1904 4 hrs Heart":"3129718.978","45 Fasnall PK 1903 4 hrs Heart":"5629026.634","46 Fasnall PK 1902 3 hrs Heart":"4362434.614","47 Fasnall PK 1901 3 hrs Heart":"2124877.745","48 Fasnall PK 1900 3 hrs Heart":"3853891.671","49 Fasnall PK 1899 2 hrs Heart":"2840404.754","50 Fasnall PK 1898 2 hrs Heart":"2826389.994","51 Fasnall PK 1897 2 hrs Heart":"4638861.576","52 Fasnall PK 1896 1 hr Heart":"5223051.033","53 Fasnall PK 1895 1 hr Heart":"4589152.054","54 Fasnall PK 1894 1 hr Heart":"3568215.616","55 Fasnall PK 1893 15 min Heart":"1450365.282","56 Fasnall PK 1892 15 min Heart":"5308412.084","57 Fasnall PK 1891 15 min Heart":"2336634.196","58 F12 Blue":"3807663.152","59 F11 Blue":"4213778.681","60 F10 Blue":"1774200.265","61 F09 Blue":"2695691.41","62 F08 Blue":"1868117.898","63 F07 Blue":"3226971.486","64 F06 Blue":"4140368.963","65 F05 Blue":"1507878.188","66 F04 Blue":"1857755.315","67 F03 Blue 25 uM":"2359127.536","68 F02 Blue 50 uM":"2836589.797","69 F01 Blue 100 uM Fasnall in dFBS":"1324150.595","70 Blank":"2323173.486","71 DMEM/F12 no adds":"9724787.18","72 F12 Red":"2873148.863","73 F11 Red":"1001325.054","74 F10 Red":"1951773.21","75 F09 Red":"4261948.433","76 F08 Red":"2229420.908","77 F07 Red":"4339182.512","78 F06 Red":"3336720.036","79 F05 Red":"2708806.104","80 F04 Red":"2445789.551","81 F03 Red 25 uM":"3723334.757","82 F02 Red 50 uM":"1374038.542","83 F01 Red 100 uM Fasnall in dFBS":"4268602.001","84 Blank":"1071103.78","85 Fasnall PK Control Liver":"5160855.569","86 Fasnall PK Control Liver":"1092770.693","87 Fasnall PK Control Liver":"4835220.034","88 Fasnall PK 1908 6 hrs Liver":"8037107.266","89 Fasnall PK 1907 6 hrs Liver":"6304113.444","90 Fasnall PK 1906 6 hrs Liver":"5733689.4","91 Fasnall PK 1905 4 hrs Liver":"3006834.687","92 Fasnall PK 1904 4 hrs Liver":"3277115.341","93 Fasnall PK 1903 4 hrs Liver":"1516536.869","94 Fasnall PK 1902 3 hrs Liver":"6605238.198","95 Fasnall PK 1901 3 hrs Liver":"6481165.884","96 Fasnall PK 1900 3 hrs Liver":"3309075.036","97 Fasnall PK 1899 2 hrs Liver":"2075323.844","98 Fasnall PK 1897 2 hrs Liver":"3965298.344","99 Fasnall PK 1899 2 hrs Liver":"4770644.984","100 Fasnall PK 1896 1 hr Liver":"3546641.553","101 Fasnall PK 1895 1 hr Liver":"5908142.632","102 Fasnall PK 1894 1 hr Liver":"5890304.769","103 Fasnall PK 1893 15 min Liver":"4376431.479","104 Fasnall PK 1892 15 min Liver":"6767758.631","105 Fasnall PK 1891 15 min Liver":"9220043.054","106 Fasnall PK Control Brain":"2319698.657","107 Fasnall PK Control Brain":"2939242.945","108 Fasnall PK Control Brain":"7992667.247","109 Fasnall PK 1908 6 hrs Brain":"4727447.685","110 Fasnall PK 1907 6 hrs Brain":"4767442.938","111 Fasnall PK 1906 6 hrs Brain":"3288166.512","112 Fasnall PK 1905 4 hrs Brain":"3279536.679","113 Fasnall PK 1904 4 hrs Brain":"4414012.766","114 Fasnall PK 1903 4 hrs Brain":"2927907.98","115 Fasnall PK 1902 3 hrs Brain":"3894503.301","116 Fasnall PK 1901 3 hrs Brain":"6507082.188","117 Fasnall PK 1900 3 hrs Brain":"8335142.853","118 Fasnall PK 1899 2 hrs Brain":"3816600.954","119 Fasnall PK 1898 2 hrs Brain":"2681410.586","120 Fasnall PK 1897 2 hrs Brain":"5058290.211","121 Fasnall PK 1896 1 hr Brain":"1197594.587","122 Fasnall PK 1895 1 hr Brain":"4064416.316","123 Fasnall PK 1894 1 hr Brain":"4882211.91","124 Fasnall PK 1893 15 min Brain":"2188713.045","125 Fasnall PK 1892 15 min Brain":"2872162.475","126 Fasnall PK 1891 15 min Brain":"3701925.863","127 DMEM/F12 no adds":"8743139.559","128 Blank":"1361582.308"},{"Metabolite":"Acetic PAR","01 Blank":"322894.776","02 DMEM/F12 no adds":"4349666.26","03 Plasma Fasnall Std 0.2 ng/ml":"639947.9005","04 Plasma Fasnall Std 1 ng/ml":"962044.2631","05 Plasma Fasnall Std 2 ng/ml":"1399267.889","06 Plasma Fasnall Std 10 ng/ml":"996049.22","07 Plasma Fasnall Std 20 ng/ml":"836674.8049","08 Plasma Fasnall Std 100 ng/ml":"961941.1447","09 Plasma Fasnall Std 250 ng/ml":"1180473.262","10 Plasma Fasnall Std 500 ng/ml":"1176539.753","11 Plasma Fasnall Std 1 ug/ml":"1319139.725","12 Plasma Fasnall Std 2.5 ug/ml":"1422019.233","13 Plasma Fasnall Std 5 ug/ml":"2105143.658","14 Plasma Fasnall Std 10 ug/ml":"1154047.29","15 Plasma Fasnall Std 25 ug/ml":"1437396.542","16 Plasma Fasnall Std 50 ug/ml":"949810.8499","17 Blank":"512599.147","18 Fasnall PK 1908 6 hrs Plasma":"1160727.865","19 Fasnall PK 1907 6 hrs Plasma":"1213137.825","20 Fasnall PK 1906 6 hrs Plasma":"1115495.551","21 Fasnall PK 1905 4 hrs Plasma":"1060380.084","22 Fasnall PK 1904 4 hrs Plasma":"909354.5441","23 Fasnall PK 1903 4 hrs Plasma":"650239.8997","24 Fasnall PK 1902 3 hrs Plasma":"2081231.641","25 Fasnall PK 1901 3 hrs Plasma":"993074.9261","26 Fasnall PK 1900 3 hrs Plasma":"1436335.687","27 Fasnall PK 1899 2 hrs Plasma":"1261035.154","28 Fasnall PK 1898 2 hrs Plasma":"2181277.429","29 Fasnall PK 1897 2 hrs Plasma":"1847879.614","30 Fasnall PK 1896 1 hr Plasma":"1958091.916","31 Fasnall PK 1895 1 hr Plasma":"982562.3062","32 Fasnall PK 1894 1 hr Plasma":"1479290.899","33 Fasnall PK 1892 15 min Plasma":"2419474.645","34 Fasnall PK 1891 15 min Plasma":"1964270.527","35 Fasnall PK 1892 15 min Plasma":"2108868.572","36 Fasnall PK 1891 15 min Plasma":"2105049.48","37 Fasnall PK Control Heart":"4316777.613","38 Fasnall PK Control Heart":"3060776.479","39 Fasnall PK Control Heart":"8622701.055","40 Fasnall PK 1908 6 hrs Heart":"2921670.008","41 Fasnall PK 1907 6 hrs Heart":"2869397.698","42 Fasnall PK 1906 6 hrs Heart":"3017151.387","43 Fasnall PK 1905 4 hrs Heart":"2426638.625","44 Fasnall PK 1904 4 hrs Heart":"3117986.999","45 Fasnall PK 1903 4 hrs Heart":"1880787.469","46 Fasnall PK 1902 3 hrs Heart":"3033114.215","47 Fasnall PK 1901 3 hrs Heart":"3807842.698","48 Fasnall PK 1900 3 hrs Heart":"2557638.225","49 Fasnall PK 1899 2 hrs Heart":"3889678.076","50 Fasnall PK 1898 2 hrs Heart":"2113772.708","51 Fasnall PK 1897 2 hrs Heart":"2143972.282","52 Fasnall PK 1896 1 hr Heart":"2865574.318","53 Fasnall PK 1895 1 hr Heart":"3276324.408","54 Fasnall PK 1894 1 hr Heart":"2675855.526","55 Fasnall PK 1893 15 min Heart":"3600467.689","56 Fasnall PK 1892 15 min Heart":"3321222.914","57 Fasnall PK 1891 15 min Heart":"3552809.09","58 F12 Blue":"740899.5042","59 F11 Blue":"1962480.546","60 F10 Blue":"571601.084","61 F09 Blue":"1236277.645","62 F08 Blue":"836482.0881","63 F07 Blue":"1581610.059","64 F06 Blue":"870059.1055","65 F05 Blue":"926989.7325","66 F04 Blue":"777278.216","67 F03 Blue 25 uM":"1282580.062","68 F02 Blue 50 uM":"1423282.516","69 F01 Blue 100 uM Fasnall in dFBS":"1622608.648","70 Blank":"249048.0648","71 DMEM/F12 no adds":"2491097.623","72 F12 Red":"1467792.474","73 F11 Red":"1605482.964","74 F10 Red":"652277.5997","75 F09 Red":"1079886.587","76 F08 Red":"707307.2794","77 F07 Red":"1773627.843","78 F06 Red":"1717512.915","79 F05 Red":"1195375.724","80 F04 Red":"1072387.158","81 F03 Red 25 uM":"555691.5832","82 F02 Red 50 uM":"1148072.62","83 F01 Red 100 uM Fasnall in dFBS":"364344.0326","84 Blank":"1150599.64","85 Fasnall PK Control Liver":"8478111.839","86 Fasnall PK Control Liver":"4568126.306","87 Fasnall PK Control Liver":"7790120.263","88 Fasnall PK 1908 6 hrs Liver":"2301817.088","89 Fasnall PK 1907 6 hrs Liver":"2494459.418","90 Fasnall PK 1906 6 hrs Liver":"2144965.127","91 Fasnall PK 1905 4 hrs Liver":"2063701.767","92 Fasnall PK 1904 4 hrs Liver":"2086312.065","93 Fasnall PK 1903 4 hrs Liver":"1834612.764","94 Fasnall PK 1902 3 hrs Liver":"2680994.652","95 Fasnall PK 1901 3 hrs Liver":"2225990.205","96 Fasnall PK 1900 3 hrs Liver":"2718872.097","97 Fasnall PK 1899 2 hrs Liver":"3000415.566","98 Fasnall PK 1897 2 hrs Liver":"2456080.943","99 Fasnall PK 1899 2 hrs Liver":"2671431.419","100 Fasnall PK 1896 1 hr Liver":"2579413.934","101 Fasnall PK 1895 1 hr Liver":"3175685.298","102 Fasnall PK 1894 1 hr Liver":"3124082.783","103 Fasnall PK 1893 15 min Liver":"5675273.943","104 Fasnall PK 1892 15 min Liver":"4897261.268","105 Fasnall PK 1891 15 min Liver":"5136277.899","106 Fasnall PK Control Brain":"5771443.165","107 Fasnall PK Control Brain":"5800710.456","108 Fasnall PK Control Brain":"5396538.155","109 Fasnall PK 1908 6 hrs Brain":"2146687.742","110 Fasnall PK 1907 6 hrs Brain":"3399329.589","111 Fasnall PK 1906 6 hrs Brain":"4320806.948","112 Fasnall PK 1905 4 hrs Brain":"2729285.981","113 Fasnall PK 1904 4 hrs Brain":"3665704.91","114 Fasnall PK 1903 4 hrs Brain":"5311719.671","115 Fasnall PK 1902 3 hrs Brain":"4498219.227","116 Fasnall PK 1901 3 hrs Brain":"3880330.564","117 Fasnall PK 1900 3 hrs Brain":"4537573.563","118 Fasnall PK 1899 2 hrs Brain":"4823209.791","119 Fasnall PK 1898 2 hrs Brain":"4012589.424","120 Fasnall PK 1897 2 hrs Brain":"3369929.484","121 Fasnall PK 1896 1 hr Brain":"3794787.438","122 Fasnall PK 1895 1 hr Brain":"3574119.18","123 Fasnall PK 1894 1 hr Brain":"4868818.9","124 Fasnall PK 1893 15 min Brain":"3732459.894","125 Fasnall PK 1892 15 min 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Fasnall PK 1907 6 hrs Heart":"2206.62873","42 Fasnall PK 1906 6 hrs Heart":"4033.516106","43 Fasnall PK 1905 4 hrs Heart":"582.910367","44 Fasnall PK 1904 4 hrs Heart":"3151.268512","45 Fasnall PK 1903 4 hrs Heart":"578.7475628","46 Fasnall PK 1902 3 hrs Heart":"461.5591508","47 Fasnall PK 1901 3 hrs Heart":"1742.917681","48 Fasnall PK 1900 3 hrs Heart":"4052.862058","49 Fasnall PK 1899 2 hrs Heart":"1929.116262","50 Fasnall PK 1898 2 hrs Heart":"326.6610565","51 Fasnall PK 1897 2 hrs Heart":"1277.692587","52 Fasnall PK 1896 1 hr Heart":"580.3129762","53 Fasnall PK 1895 1 hr Heart":"698.0277573","54 Fasnall PK 1894 1 hr Heart":"1271.768396","55 Fasnall PK 1893 15 min Heart":"581.1775277","56 Fasnall PK 1892 15 min Heart":"1167.735507","57 Fasnall PK 1891 15 min Heart":"700.3232146","58 F12 Blue":"113.7282024","59 F11 Blue":"","60 F10 Blue":"114.2515587","61 F09 Blue":"","62 F08 Blue":"338.8160867","63 F07 Blue":"","64 F06 Blue":"338.8846892","65 F05 Blue":"","66 F04 Blue":"","67 F03 Blue 25 uM":"","68 F02 Blue 50 uM":"114.1814266","69 F01 Blue 100 uM Fasnall in dFBS":"221.3383421","70 Blank":"111.4814175","71 DMEM/F12 no adds":"","72 F12 Red":"","73 F11 Red":"","74 F10 Red":"","75 F09 Red":"114.9628232","76 F08 Red":"","77 F07 Red":"118.7296963","78 F06 Red":"344.9161018","79 F05 Red":"","80 F04 Red":"115.5267192","81 F03 Red 25 uM":"","82 F02 Red 50 uM":"119.8646963","83 F01 Red 100 uM Fasnall in dFBS":"","84 Blank":"","85 Fasnall PK Control Liver":"234.6837425","86 Fasnall PK Control Liver":"2941.422383","87 Fasnall PK Control Liver":"4079.90974","88 Fasnall PK 1908 6 hrs Liver":"1646.436783","89 Fasnall PK 1907 6 hrs Liver":"1523.912337","90 Fasnall PK 1906 6 hrs Liver":"10055.70156","91 Fasnall PK 1905 4 hrs Liver":"7884.604288","92 Fasnall PK 1904 4 hrs Liver":"14597.00044","93 Fasnall PK 1903 4 hrs Liver":"6212.378341","94 Fasnall PK 1902 3 hrs Liver":"1042.387701","95 Fasnall PK 1901 3 hrs Liver":"3332.536378","96 Fasnall PK 1900 3 hrs 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"Metabolites":[{"Metabolite":"Formic PAR","compound group name":"Formic","expected retention time":"3.72","retention time":"3.59","transition":"45.0 / 45.0","pubchem id":"284","kegg id":"C00058","regno":"37099"},{"Metabolite":"Acetic PAR","compound group name":"Acetic","expected retention time":"3.4","retention time":"3.31","transition":"59.0 / 59.0","pubchem id":"176","kegg id":"C00033","regno":"24"},{"Metabolite":"Acetic PAR ATTN","compound group name":"Acetic","expected retention time":"3.4","retention time":"3.31","transition":"59.0 / 59.0","pubchem id":"176","kegg id":"C00033","regno":"24"},{"Metabolite":"[D3] Acetic PAR","compound group name":"[D3] Acetic acid","expected retention time":"3.4","retention time":"3.34","transition":"62.0 / 62.0","pubchem id":"176","kegg id":"C00033","regno":"24"},{"Metabolite":"Glyoxylic 45","compound group name":"Glyoxylic acid","expected retention time":"2.88","retention time":"3.05","transition":"73.0 / 45.0","pubchem id":"760","kegg id":"C00048","regno":"37082"},{"Metabolite":"Propionic PAR","compound group name":"Propionic","expected retention time":"3","retention time":"3.08","transition":"73.0 / 73.0","pubchem id":"1032","kegg id":"C00163","regno":"25"},{"Metabolite":"Pyruvic 32","compound group name":"Pyruvic","expected retention time":"2.8","retention time":"3.05","transition":"87.0 / 32.0","pubchem id":"1060","kegg id":"C00022","regno":"1584"},{"Metabolite":"Butyric PAR","compound group name":"Butyric","expected retention time":"2.5","retention time":"2.63","transition":"88.1 / 88.1","pubchem id":"264","kegg id":"C00246","regno":"26"},{"Metabolite":"Oxalic 61","compound group name":"Oxalic","expected retention time":"8.42","retention time":"8.27","transition":"89.0 / 61.0","pubchem id":"971","kegg id":"C00209","regno":"38125"},{"Metabolite":"Lactic 87","compound group name":"Lactic","expected retention time":"3.1","retention time":"3.05","transition":"89.0 / 87.0","pubchem id":"612","kegg id":"C01432","regno":"122706"},{"Metabolite":"Lactic 71","compound group name":"Lactic","expected retention time":"3.1","retention time":"3.05","transition":"89.0 / 71.0","pubchem id":"612","kegg id":"C01432","regno":"122706"},{"Metabolite":"Valeric PAR","compound group name":"Valeric","expected retention time":"1.63","retention time":"1.71","transition":"101.1 / 101.0","pubchem id":"7991","kegg id":"C00803","regno":"27"},{"Metabolite":"Malonic 59","compound group name":"Malonic","expected retention time":"7.12","retention time":"6.71","transition":"103.0 / 59.0","pubchem id":"867","kegg id":"C00383","regno":"1964"},{"Metabolite":"2-Hydroxybutyric 17","compound group name":"2-Hydroxybutyric","expected retention time":"2.45","retention time":"2.46","transition":"103.0 / 17.0","pubchem id":"11266","kegg id":"C05984","regno":"1281"},{"Metabolite":"3-Hydroxybutyric 17","compound group name":"3-Hydroxybutyric","expected retention time":"2.96","retention time":"2.86","transition":"103.0 / 17.0","pubchem id":"441","kegg id":"C01089","regno":"1282"},{"Metabolite":"2-Hydroxybutyric 57","compound group name":"2-Hydroxybutyric","expected retention time":"2.45","retention time":"2.53","transition":"103.0 / 57.0","pubchem id":"11266","kegg id":"C05984","regno":"1281"},{"Metabolite":"3-Hydroxybutyric 59","compound group name":"3-Hydroxybutyric","expected retention time":"2.96","retention time":"2.84","transition":"103.0 / 59.0","pubchem id":"441","kegg id":"C01089","regno":"1282"},{"Metabolite":"3-Hydroxyisobutyric 73","compound group name":"3-Hydroxyisobutyric","expected retention time":"3.12","retention time":"3.13","transition":"103.0 / 73.0","pubchem id":"87","kegg id":"C01188","regno":"107776"},{"Metabolite":"Fumaric 71","compound group name":"Fumaric","expected retention time":"7.63","retention time":"7.22","transition":"115.0 / 71.0","pubchem id":"444972","kegg id":"C00122","regno":"37095"},{"Metabolite":"Maleic 71","compound group name":"Maleic","expected retention time":"3.32","retention time":"3.16","transition":"115.0 / 71.0","pubchem id":"444266","kegg id":"C01384","regno":"37118"},{"Metabolite":"Maleic 27","compound group name":"Maleic","expected retention time":"3.32","retention time":"","transition":"115.0 / 27.0","pubchem id":"444266","kegg id":"C01384","regno":"37118"},{"Metabolite":"N-Acetylglycine 74","compound group name":"N-Acetylglycine","expected retention time":"3.8","retention time":"3.33","transition":"116.0 / 74.0","pubchem id":"10972","kegg id":"","regno":"37295"},{"Metabolite":"Succinic 73","compound group name":"Succinic","expected retention time":"6.83","retention time":"6.65","transition":"117.0 / 73.0","pubchem id":"1110","kegg id":"C00042","regno":"1966"},{"Metabolite":"Succinic 99","compound group name":"Succinic","expected retention time":"6.83","retention time":"6.65","transition":"117.0 / 99.0","pubchem id":"1110","kegg id":"C00042","regno":"1966"},{"Metabolite":"Methylmalonic 55","compound group name":"Methylmalonic","expected retention time":"6","retention time":"5.99","transition":"117.0 / 55.0","pubchem id":"487","kegg id":"C02170","regno":"2030"},{"Metabolite":"Methylmalonic 73","compound group name":"Methylmalonic","expected retention time":"6","retention time":"5.99","transition":"117.0 / 73.0","pubchem id":"487","kegg id":"C02170","regno":"2030"},{"Metabolite":"Benzoic 77","compound group name":"Benzoic","expected retention time":"1.87","retention time":"1.76","transition":"121.0 / 77.0","pubchem id":"243","kegg id":"C00180","regno":"37901"},{"Metabolite":"Taurine 80","compound group name":"Taurine","expected retention time":"6.5","retention time":"6.34","transition":"124.0 / 80.0","pubchem id":"1123","kegg id":"C00245","regno":"37162"},{"Metabolite":"Ethyl sulfate 97","compound group name":"Ethyl sulfate","expected retention time":"2.5","retention time":"2.5","transition":"125.0 / 97.0","pubchem id":"6004","kegg id":"","regno":"44769"},{"Metabolite":"Ethyl sulfate 80","compound group name":"Ethyl sulfate","expected retention time":"2.22","retention time":"2.51","transition":"125.0 / 80.0","pubchem id":"6004","kegg id":"","regno":"44769"},{"Metabolite":"Pyroglutamic 82","compound group name":"Pyroglutamic","expected retention time":"3.6","retention time":"3.49","transition":"128.0 / 82.0","pubchem id":"7405","kegg id":"C01879","regno":"37171"},{"Metabolite":"Citraconic 85","compound group name":"Citraconic","expected retention time":"3.15","retention time":"3.17","transition":"129.0 / 85.0","pubchem id":"643798","kegg id":"C02226","regno":"2018"},{"Metabolite":"Itaconic 85","compound group name":"Itaconic","expected retention time":"6.9","retention time":"6.73","transition":"129.0 / 85.0","pubchem id":"811","kegg id":"C00490","regno":"1984"},{"Metabolite":"Itaconic 41","compound group name":"Itaconic","expected retention time":"6.9","retention time":"6.79","transition":"129.0 / 41.0","pubchem id":"811","kegg id":"C00490","regno":"1984"},{"Metabolite":"Oxaloacetic 87","compound group name":"Oxaloacetic","expected retention time":"8","retention time":"7.9","transition":"131.0 / 87.0","pubchem id":"970","kegg id":"C00036","regno":"2032"},{"Metabolite":"Asparagine 113","compound group name":"Asparagine","expected retention time":"6.68","retention time":"6.64","transition":"131.0 / 113.0","pubchem id":"6267","kegg id":"C00152","regno":"37114"},{"Metabolite":"S-2-hydroxyisocaproic 85","compound group name":"S-2-hydroxyisocaproic","expected retention time":"1.72","retention time":"1.66","transition":"131.1 / 85.0","pubchem id":"83697","kegg id":"C03264","regno":"1518"},{"Metabolite":"S-2-hydroxyisocaproic 113","compound group name":"S-2-hydroxyisocaproic","expected retention time":"1.72","retention time":"1.72","transition":"131.1 / 113.0","pubchem id":"83697","kegg id":"C03264","regno":"1518"},{"Metabolite":"Aspartic 88","compound group name":"Aspartic","expected retention time":"6.5","retention time":"6.47","transition":"132.0 / 88.0","pubchem id":"5960","kegg id":"C0004","regno":"37126"},{"Metabolite":"Aspartic 115","compound group name":"Aspartic","expected retention time":"6.5","retention time":"6.47","transition":"132.0 / 115.0","pubchem id":"5960","kegg id":"C0004","regno":"37126"},{"Metabolite":"Malic 115","compound group name":"Malic","expected retention time":"7.3","retention time":"7.21","transition":"133.0 / 115.0","pubchem id":"222656","kegg id":"C00149","regno":"37105"},{"Metabolite":"Malic 71","compound group name":"Malic","expected retention time":"7.3","retention time":"7.21","transition":"133.0 / 71.0","pubchem id":"222656","kegg id":"C00149","regno":"37105"},{"Metabolite":"Ethanolamine phosphate 79","compound group name":"Ethanolamine phosphate","expected retention time":"7.25","retention time":"7.19","transition":"140.0 / 79.0","pubchem id":"1015","kegg id":"C00346","regno":"37145"},{"Metabolite":"Ethanolamine phosphate 63","compound group name":"Ethanolamine phosphate","expected retention time":"7.25","retention time":"7.18","transition":"140.0 / 63.0","pubchem id":"1015","kegg id":"C00346","regno":"37145"},{"Metabolite":"Octanoic PAR","compound group name":"Octanoic","expected retention time":"1.5","retention time":"1.48","transition":"143.1 / 143.1","pubchem id":"379","kegg id":"C06423","regno":"30"},{"Metabolite":"Ketoglutaric 101","compound group name":"alpha-Ketoglutaric","expected retention time":"7","retention time":"6.87","transition":"145.0 / 101.0","pubchem id":"51","kegg id":"C00026","regno":"37135"},{"Metabolite":"Ketoglutaric 57","compound group name":"alpha-Ketoglutaric","expected retention time":"7","retention time":"6.86","transition":"145.0 / 57.1","pubchem id":"51","kegg id":"C00026","regno":"37135"},{"Metabolite":"O-Acetylserine 116","compound group name":"O-Acetylserine","expected retention time":"3.82","retention time":"3.72","transition":"146.0 / 116.0","pubchem id":"99478","kegg id":"C00979","regno":"38234"},{"Metabolite":"Glutamic 102","compound group name":"Glutamic","expected retention time":"6.34","retention time":"6.21","transition":"146.0 / 102.1","pubchem id":"33032","kegg id":"C00025","regno":"37101"},{"Metabolite":"Glutamic 128","compound group name":"Glutamic","expected retention time":"6.34","retention time":"6.21","transition":"146.0 / 128.0","pubchem id":"33032","kegg id":"C00025","regno":"37101"},{"Metabolite":"Xanthine 108","compound group name":"Xanthine","expected retention time":"4.36","retention time":"4.27","transition":"151.0 / 108.0","pubchem id":"1188","kegg id":"C00385","regno":"37186"},{"Metabolite":"Orotic 111","compound group name":"Orotic","expected retention time":"3.66","retention time":"3.52","transition":"155.0 / 111.0","pubchem id":"967","kegg id":"C00295","regno":"37146"},{"Metabolite":"Orotic 67","compound group name":"Orotic","expected retention time":"3.66","retention time":"3.52","transition":"155.0 / 67.0","pubchem id":"967","kegg id":"C00295","regno":"37146"},{"Metabolite":"N-Formylleucine 114","compound group name":"N-Formylleucine","expected retention time":"1.64","retention time":"1.68","transition":"158.1 / 114.0","pubchem id":"9880216","kegg id":"","regno":""},{"Metabolite":"Indole-3-carboxylic 116","compound group name":"Indole-3-carboxylic","expected retention time":"3","retention time":"2.92","transition":"160.0 / 116.0","pubchem id":"69867","kegg id":"C19837","regno":"38287"},{"Metabolite":"N-Acetylcysteine 84","compound group name":"N-Acetylcysteine","expected retention time":"2.65","retention time":"2.6","transition":"162.0 / 84.0","pubchem id":"12035","kegg id":"C06809","regno":"37912"},{"Metabolite":"N-Acetylcysteine 120","compound group name":"N-Acetylcysteine","expected retention time":"2.65","retention time":"2.62","transition":"162.0 / 120.0","pubchem id":"12035","kegg id":"C06809","regno":"37912"},{"Metabolite":"Phenylalanine 147","compound group name":"Phenylalanine","expected retention time":"3.9","retention time":"3.7","transition":"164.1 / 147.0","pubchem id":"6140","kegg id":"C00079","regno":"37108"},{"Metabolite":"Phenylalanine 72","compound group name":"Phenylalanine","expected retention time":"3.9","retention time":"3.7","transition":"164.1 / 103.0","pubchem id":"6140","kegg id":"C00079","regno":"37108"},{"Metabolite":"Phenyllactic 147","compound group name":"Phenyllactic","expected retention time":"1.76","retention time":"1.68","transition":"165.1 / 147.0","pubchem id":"643327","kegg id":"C05607","regno":"37405"},{"Metabolite":"PEP 79","compound group name":"PEP","expected retention time":"8.45","retention time":"8.34","transition":"167.0 / 79.0","pubchem id":"1005","kegg id":"C00074","regno":"37169"},{"Metabolite":"Uric 124","compound group name":"Uric","expected retention time":"5.3","retention time":"5.02","transition":"167.0 / 124.0","pubchem id":"1175","kegg id":"C00366","regno":"37183"},{"Metabolite":"Uric 96","compound group name":"Uric","expected retention time":"5.3","retention time":"4.98","transition":"167.0 / 96.0","pubchem id":"1175","kegg id":"C00366","regno":"37183"},{"Metabolite":"DHAP 79","compound group name":"DHAP/GA3P","expected retention time":"6.85","retention time":"6.74","transition":"169.0 / 79.0","pubchem id":"668","kegg id":"C00111","regno":"37815"},{"Metabolite":"DHAP 97","compound group name":"DHAP/GA3P","expected retention time":"6.85","retention time":"6.74","transition":"169.0 / 97.0","pubchem id":"668","kegg id":"C00111","regno":"37815"},{"Metabolite":"Glycerol 1-phosphate 79","compound group name":"Glycerol 1-phosphate","expected retention time":"6.05","retention time":"6.06","transition":"171.0 / 79.0","pubchem id":"","kegg id":"","regno":""},{"Metabolite":"Glycerol 2-phosphate 79","compound group name":"Glycerol 2-phosphate","expected retention time":"6.3","retention time":"6.33","transition":"171.0 / 79.0","pubchem id":"2526","kegg id":"C02979","regno":"38172"},{"Metabolite":"Glycerol 3-phosphate 79","compound group name":"Glycerol 3-phosphate","expected retention time":"6.7","retention time":"6.56","transition":"171.0 / 79.0","pubchem id":"439162","kegg id":"C00093","regno":"37088"},{"Metabolite":"N-Acetylleucine 130","compound group name":"N-Acetylleucine","expected retention time":"1.68","retention time":"1.65","transition":"172.1 / 130.0","pubchem id":"70912","kegg id":"C02710","regno":"41523"},{"Metabolite":"cis-Aconitic 85","compound group name":"cis-Aconitic","expected retention time":"8.27","retention time":"8.48","transition":"173.0 / 111.0","pubchem id":"643757","kegg id":"C00417","regno":"37059"},{"Metabolite":"cis-Aconitic 111","compound group name":"cis-Aconitic","expected retention time":"8.27","retention time":"8.1","transition":"173.0 / 85.0","pubchem id":"643757","kegg id":"C00417","regno":"37059"},{"Metabolite":"N-Acetyl-L-aspartic 88","compound group name":"N-Acetyl-L-aspartic","expected retention time":"6.62","retention time":"6.34","transition":"174.0 / 88.0","pubchem id":"65065","kegg id":"C01042","regno":"37441"},{"Metabolite":"N-Acetyl-L-aspartic 156","compound group name":"N-Acetyl-L-aspartic","expected retention time":"6.62","retention time":"6.35","transition":"174.0 / 156.0","pubchem id":"65065","kegg id":"C01042","regno":"37441"},{"Metabolite":"Citrulline 131","compound group name":"Citrulline","expected retention time":"7.05","retention time":"7","transition":"174.1 / 131.1","pubchem id":"9750","kegg id":"C00327","regno":"37494"},{"Metabolite":"Ascorbic 157","compound group name":"Ascorbic","expected retention time":"7","retention time":"7.09","transition":"175.0 / 157.0","pubchem id":"54670067","kegg id":"C00072","regno":"42577"},{"Metabolite":"Ascorbic 79","compound group name":"Ascorbic","expected retention time":"7","retention time":"7.11","transition":"175.0 / 79.0","pubchem id":"54670067","kegg id":"C00072","regno":"42577"},{"Metabolite":"fMet 128","compound group name":"fMet","expected retention time":"1.65","retention time":"1.72","transition":"176.0 / 128.0","pubchem id":"439750","kegg id":"C03145","regno":"37551"},{"Metabolite":"Glucono-1,5-lactone 129","compound group name":"Glucono-1,5-lactone","expected retention time":"5.88","retention time":"5.83","transition":"177.0 / 129.0","pubchem id":"7027","kegg id":"C00198","regno":"37103"},{"Metabolite":"Hippuric 134","compound group name":"Hippuric","expected retention time":"1.8","retention time":"1.65","transition":"178.1 / 134.0","pubchem id":"464","kegg id":"C01586","regno":"37382"},{"Metabolite":"Glucose 59","compound group name":"Glucose","expected retention time":"6.4","retention time":"6.22","transition":"179.1 / 59.0","pubchem id":"5793","kegg id":"C00031","regno":"37084"},{"Metabolite":"Glucose 71","compound group name":"Glucose","expected retention time":"6.4","retention time":"6.22","transition":"179.1 / 71.0","pubchem id":"5793","kegg id":"C00031","regno":"37084"},{"Metabolite":"myo-Inositol 161","compound group name":"myo-Inositol","expected retention time":"7.6","retention time":"7.57","transition":"179.1 / 161.1","pubchem id":"892","kegg id":"C00137","regno":"49811"},{"Metabolite":"Fructose 89","compound group name":"Frucose","expected retention time":"5.56","retention time":"5.5","transition":"179.1 / 89.0","pubchem id":"439163","kegg id":"C00095","regno":"55672"},{"Metabolite":"Glucose 89","compound group name":"Glucose","expected retention time":"6.3","retention time":"6.2","transition":"179.1 / 89.0","pubchem id":"5793","kegg id":"C00031","regno":"37084"},{"Metabolite":"Mannose 59","compound group name":"Mannose","expected retention time":"5.92","retention time":"6.06","transition":"179.1 / 59.0","pubchem id":"18950","kegg id":"C00159","regno":"37115"},{"Metabolite":"Mannose 95","compound group name":"Mannose","expected retention time":"5.92","retention time":"6.04","transition":"179.1 / 95.0","pubchem id":"18950","kegg id":"C00159","regno":"37115"},{"Metabolite":"Mannitol 89","compound group name":"Mannitol","expected retention time":"5.91","retention time":"5.75","transition":"181.1 / 89.0","pubchem id":"6251","kegg id":"C00392","regno":"37414"},{"Metabolite":"Sorbitol 71","compound group name":"Sorbitol","expected retention time":"5.75","retention time":"5.75","transition":"181.1 / 71.0","pubchem id":"5780","kegg id":"C00794","regno":"37159"},{"Metabolite":"Saccharin 42","compound group name":"Saccharin","expected retention time":"1.8","retention time":"1.61","transition":"182.0 / 42.0","pubchem id":"5143","kegg id":"C12283","regno":"44013"},{"Metabolite":"Homocysteic 80","compound group name":"Homocysteic","expected retention time":"7.35","retention time":"7.2","transition":"182.0 / 80.0","pubchem id":"177491","kegg id":"C16511","regno":"38074"},{"Metabolite":"O-Phospho-L-serine 97","compound group name":"O-Phospho-L-serine","expected retention time":"7.76","retention time":"7.58","transition":"184.0 / 97.0","pubchem id":"68841","kegg id":"C01005","regno":"37174"},{"Metabolite":"O-Phospho-L-serine 79","compound group name":"O-Phospho-L-serine","expected retention time":"7.76","retention time":"7.62","transition":"184.0 / 79.0","pubchem id":"68841","kegg id":"C01005","regno":"37174"},{"Metabolite":"3PGA 97","compound group name":"3-Phosphoglyceric","expected retention time":"8.3","retention time":"8.1","transition":"185.0 / 97.0","pubchem id":"439183","kegg id":"C00197","regno":"51044"},{"Metabolite":"Citric 87","compound group name":"Citric","expected retention time":"8.75","retention time":"8.62","transition":"191.0 / 87.0","pubchem id":"311","kegg id":"C00158","regno":"37071"},{"Metabolite":"Isocitric 73","compound group name":"Isocitric","expected retention time":"9.11","retention time":"8.88","transition":"191.0 / 73.0","pubchem id":"1198","kegg id":"C00311","regno":"142389"},{"Metabolite":"Isocitric 117","compound group name":"Isocitric","expected retention time":"9.11","retention time":"8.88","transition":"191.0 / 117.0","pubchem id":"1198","kegg id":"C00311","regno":"142389"},{"Metabolite":"Citric/Isocitric 111","compound group name":"Citric/Isocitric","expected retention time":"8.75","retention time":"8.63","transition":"191.0 / 111.0","pubchem id":"311","kegg id":"C00158","regno":"37071"},{"Metabolite":"Citric/Isocitric 173","compound group name":"Citric/Isocitric","expected retention time":"8.75","retention time":"8.85","transition":"191.0 / 173.0","pubchem id":"311","kegg id":"C00158","regno":"37071"},{"Metabolite":"Sunset Yellow 2- 171","compound group name":"Sunset Yellow","expected retention time":"2.95","retention time":"3","transition":"203.0 / 171.0","pubchem id":"17730","kegg id":"","regno":""},{"Metabolite":"Lipoic 171","compound group name":"Lipoic","expected retention time":"1.6","retention time":"1.61","transition":"205.0 / 171.0","pubchem id":"6112","kegg id":"C16241","regno":"1887"},{"Metabolite":"Lipoic 137","compound group name":"Lipoic","expected retention time":"1.6","retention time":"1.63","transition":"205.0 / 137.0","pubchem id":"6112","kegg id":"C16241","regno":"1887"},{"Metabolite":"Phosphocreatine 79","compound group name":"Phosphocreatine","expected retention time":"6.93","retention time":"6.75","transition":"210.0 / 79.0","pubchem id":"9548602","kegg id":"C02305","regno":"37839"},{"Metabolite":"Deoxyuridine 111","compound group name":"Deoxyuridine","expected retention time":"2.75","retention time":"2.83","transition":"227.1 / 111.0","pubchem id":"13712","kegg id":"C00526","regno":"37024"},{"Metabolite":"Myristic PAR","compound group name":"Myristic","expected retention time":"1.37","retention time":"1.39","transition":"227.2 / 227.2","pubchem id":"11005","kegg id":"C06424","regno":"36"},{"Metabolite":"Tartrazine 2- 211","compound group name":"Tartrazine","expected retention time":"9.76","retention time":"9.86","transition":"233.0 / 211.0","pubchem id":"164825","kegg id":"C07574","regno":""},{"Metabolite":"HEPES 80","compound group name":"HEPES 1","expected retention time":"4","retention time":"4.13","transition":"237.1 / 80.0","pubchem id":"23831","kegg id":"","regno":"166279"},{"Metabolite":"HEPES 107","compound group name":"HEPES 2","expected retention time":"4","retention time":"4.12","transition":"237.1 / 107.0","pubchem id":"23831","kegg id":"","regno":"166279"},{"Metabolite":"Cystine 120","compound group name":"Cystine","expected retention time":"7.3","retention time":"7.1","transition":"239.0 / 120.0","pubchem id":"67678","kegg id":"C00491","regno":"37127"},{"Metabolite":"Cystine 74","compound group name":"Cystine","expected retention time":"7.3","retention time":"7.11","transition":"239.0 / 74.0","pubchem id":"67678","kegg id":"C00491","regno":"37127"},{"Metabolite":"Uridine 111","compound group name":"Uridine","expected retention time":"3.73","retention time":"3.65","transition":"243.1 / 111.0","pubchem id":"6029","kegg id":"C00299","regno":"37190"},{"Metabolite":"C75 209","compound group name":"C75 (contaminated signal)","expected retention time":"1.4","retention time":"1.41","transition":"253.1 / 209.0","pubchem id":"4248455","kegg id":"","regno":""},{"Metabolite":"Palmitoleic PAR","compound group name":"Palmitoleic","expected retention time":"1.37","retention time":"1.36","transition":"253.2 / 253.2","pubchem id":"445638","kegg id":"C08362","regno":"490"},{"Metabolite":"Palmitic PAR","compound group name":"Palmitic","expected retention time":"1.37","retention time":"1.37","transition":"255.2 / 255.2","pubchem id":"985","kegg id":"C00249","regno":"23"},{"Metabolite":"Glucose 1-phosphate 79","compound group name":"Glucose 1-phosphate","expected retention time":"7.2","retention time":"7.2","transition":"259.0 / 79.0","pubchem id":"65533","kegg id":"C00103","regno":"37876"},{"Metabolite":"Glucose 1-phosphate 151","compound group name":"Glucose 1-phosphate","expected retention time":"7.2","retention time":"7.22","transition":"259.0 / 151.0","pubchem id":"65533","kegg id":"C00103","regno":"37876"},{"Metabolite":"Glucose 6-phosphate 97","compound group name":"Glucose 6-phosphate","expected retention time":"7.8","retention time":"7.73","transition":"259.0 / 97.0","pubchem id":"5958","kegg id":"C00092","regno":"37776"},{"Metabolite":"Glucose 6-phosphate 139","compound group name":"Glucose 6-phosphate","expected retention time":"7.8","retention time":"7.73","transition":"259.0 / 139.0","pubchem id":"5958","kegg id":"C00092","regno":"37776"},{"Metabolite":"Stearic PAR","compound group name":"Stearic","expected retention time":"1.37","retention time":"1.38","transition":"269.2 / 269.2","pubchem id":"5281","kegg id":"C01530","regno":"39"},{"Metabolite":"Xanthosine 151","compound group name":"Xanthosine","expected retention time":"4.85","retention time":"4.81","transition":"283.1 / 151.0","pubchem id":"64959","kegg id":"C01762","regno":"181421"},{"Metabolite":"EDTA 273","compound group name":"EDTA","expected retention time":"6.35","retention time":"6.3","transition":"291.1 / 273.0","pubchem id":"6049","kegg id":"C00284","regno":"43228"},{"Metabolite":"Mevalonate pyrophosphate 79","compound group name":"Mevalonate pyrophosphate","expected retention time":"7.35","retention time":"7.24","transition":"307.0 / 79.0","pubchem id":"439418","kegg id":"C01143","regno":"1521"},{"Metabolite":"Penicillin G 289","compound group name":"Penicillin G","expected retention time":"2.61","retention time":"2.8","transition":"333.1 / 289.0","pubchem id":"5904","kegg id":"C05551","regno":"43291"},{"Metabolite":"Fasnall 178","compound group name":"Fasnall","expected retention time":"1.98","retention time":"1.67","transition":"337.1 / 178.1","pubchem id":"16230362","kegg id":"","regno":""},{"Metabolite":"Fructose-1,6-bisphosphate 97","compound group name":"Fructose-1,6-bisphosphate","expected retention time":"6.95","retention time":"6.74","transition":"339.0 / 97.0","pubchem id":"10267","kegg id":"C05378","regno":"49892"},{"Metabolite":"Fructose-1,6-bisphosphate 177","compound group name":"Fructose-1,6-bisphosphate","expected retention time":"6.95","retention time":"6.76","transition":"339.0 / 177.0","pubchem id":"10267","kegg id":"C05378","regno":"49892"},{"Metabolite":"Cellobiose 161","compound group name":"Cellobiose","expected retention time":"6.9","retention time":"6.96","transition":"341.1 / 161.0","pubchem id":"10712","kegg id":"C00185","regno":"37048"},{"Metabolite":"Sucrose 89","compound group name":"Sucrose","expected retention time":"6.57","retention time":"6.94","transition":"341.1 / 89.0","pubchem id":"5988","kegg id":"C00089","regno":"37166"},{"Metabolite":"Trehalose 59","compound group name":"Trehalose","expected retention time":"7.15","retention time":"6.98","transition":"341.1 / 59.0","pubchem id":"7427","kegg id":"C01083","regno":"37528"},{"Metabolite":"AMP 79","compound group name":"AMP","expected retention time":"5.96","retention time":"5.76","transition":"346.1 / 79.0","pubchem id":"6083","kegg id":"C00020","regno":"37043"},{"Metabolite":"AMP 193","compound group name":"AMP","expected retention time":"5.96","retention time":"5.76","transition":"346.1 / 193.0","pubchem id":"6083","kegg id":"C00020","regno":"37043"},{"Metabolite":"IMP 79","compound group name":"IMP","expected retention time":"6","retention time":"5.76","transition":"347.0 / 79.0","pubchem id":"135398640","kegg id":"C00130","regno":"37117"},{"Metabolite":"Phenol Red 93","compound group name":"Phenol Red","expected retention time":"1.78","retention time":"1.48","transition":"353.0 / 93.0","pubchem id":"4766","kegg id":"C12600","regno":"154042"},{"Metabolite":"Phenol Red 195","compound group name":"Phenol Red","expected retention time":"1.78","retention time":"1.69","transition":"353.0 / 195.0","pubchem id":"4766","kegg id":"C12600","regno":"154042"},{"Metabolite":"GMP 79","compound group name":"GMP","expected retention time":"7.76","retention time":"7.57","transition":"362.1 / 79.0","pubchem id":"135398631","kegg id":"C00144","regno":"37773"},{"Metabolite":"FAICAR 79","compound group name":"FAICAR","expected retention time":"7.64","retention time":"7.55","transition":"365.1 / 79.0","pubchem id":"166760","kegg id":"C04734","regno":"37801"},{"Metabolite":"Riboflavin 243","compound group name":"Riboflavin","expected retention time":"3","retention time":"2.96","transition":"375.1 / 243.0","pubchem id":"493570","kegg id":"C00255","regno":"37156"},{"Metabolite":"CDP","compound group name":"CDP","expected retention time":"8.15","retention time":"8.02","transition":"402.0 / 79.0","pubchem id":"6132","kegg id":"C00112","regno":"71911"},{"Metabolite":"UDP 111","compound group name":"UDP","expected retention time":"7.8","retention time":"7.7","transition":"403.0 / 111.0","pubchem id":"6031","kegg id":"C00015","regno":"37189"},{"Metabolite":"UDP 79","compound group name":"UDP","expected retention time":"7.8","retention time":"7.71","transition":"403.0 / 79.0","pubchem id":"6031","kegg id":"C00015","regno":"37189"},{"Metabolite":"Cholic 343","compound group name":"Cholic","expected retention time":"1.75","retention time":"1.57","transition":"407.3 / 343.0","pubchem id":"221493","kegg id":"C00695","regno":"36243"},{"Metabolite":"dGDP 79","compound group name":"dGDP","expected retention time":"7.25","retention time":"7","transition":"426.0 / 79.0","pubchem id":"135398595","kegg id":"C00361","regno":"37523"},{"Metabolite":"Pemetrexed 297","compound group name":"Pemetrexed","expected retention time":"5.7","retention time":"5.66","transition":"426.1 / 297.0","pubchem id":"135410875","kegg id":"D07472","regno":"62865"},{"Metabolite":"Pemetrexed 321","compound group name":"Pemetrexed","expected retention time":"5.7","retention time":"","transition":"426.1 / 321.0","pubchem id":"135410875","kegg id":"D07472","regno":"62865"},{"Metabolite":"Folic 311","compound group name":"Folic","expected retention time":"7.65","retention time":"7.57","transition":"440.1 / 311.0","pubchem id":"135398658","kegg id":"C00504","regno":"37083"},{"Metabolite":"UTP 79","compound group name":"UTP","expected retention time":"8.6","retention time":"8.59","transition":"483.0 / 79.0","pubchem id":"6133","kegg id":"C00075","regno":"37180"},{"Metabolite":"UDP-glucose 323","compound group name":"UDP-glucose","expected retention time":"7.52","retention time":"7.42","transition":"565.0 / 323.0","pubchem id":"8629","kegg id":"C00029","regno":"37181"},{"Metabolite":"UDP-glucose 273","compound group name":"UDP-glucose","expected retention time":"7.52","retention time":"7.42","transition":"565.0 / 273.0","pubchem id":"8629","kegg id":"C00029","regno":"37181"},{"Metabolite":"UDP-N-acetyl-D-glucosamine 79","compound group name":"UDP-N-acetyl-D-glucosamine","expected retention time":"6.86","retention time":"6.68","transition":"606.1 / 79.0","pubchem id":"445675","kegg id":"C00043","regno":"29179"},{"Metabolite":"GSSG 306","compound group name":"L-Glutathione oxidized","expected retention time":"8.05","retention time":"7.96","transition":"611.1 / 306.0","pubchem id":"65359","kegg id":"C00127","regno":"49863"},{"Metabolite":"GSSG 179","compound group name":"L-Glutathione oxidized","expected retention time":"8.05","retention time":"7.96","transition":"611.1 / 179.0","pubchem id":"65359","kegg id":"C00127","regno":"49863"},{"Metabolite":"NAD+ 540","compound group name":"NAD+","expected retention time":"6","retention time":"5.94","transition":"662.1 / 540.0","pubchem id":"5892","kegg id":"C00006","regno":"71883"},{"Metabolite":"NAD+ 273","compound group name":"NAD+","expected retention time":"6","retention time":"5.94","transition":"662.1 / 272.9","pubchem id":"5892","kegg id":"C00006","regno":"71883"},{"Metabolite":"NADH 408","compound group name":"NADH","expected retention time":"5.85","retention time":"5.72","transition":"664.1 / 408.0","pubchem id":"439153","kegg id":"C00004","regno":"42581"},{"Metabolite":"NADH 335","compound group name":"NADH","expected retention time":"5.85","retention time":"5.71","transition":"664.1 / 335.0","pubchem id":"439153","kegg id":"C00004","regno":"42581"},{"Metabolite":"NADP+ 620","compound group name":"NADP+","expected retention time":"7.85","retention time":"7.75","transition":"742.1 / 620.0","pubchem id":"5886","kegg id":"C00006","regno":"67508"},{"Metabolite":"NADP+ 134","compound group name":"NADP+","expected retention time":"7.85","retention time":"7.75","transition":"742.1 / 134.0","pubchem id":"5886","kegg id":"C00006","regno":"67508"},{"Metabolite":"NADP+ 408","compound group name":"NADP+","expected retention time":"7.85","retention time":"7.75","transition":"742.1 / 408.0","pubchem id":"5886","kegg id":"C00006","regno":"67508"},{"Metabolite":"NADPH 408","compound group name":"NADPH","expected retention time":"8.1","retention time":"8.12","transition":"744.1 / 408.0","pubchem id":"5884","kegg id":"C00005","regno":"50514"},{"Metabolite":"NADPH 328","compound group name":"NADPH","expected retention time":"8.1","retention time":"8.15","transition":"744.1 / 328.0","pubchem id":"5884","kegg id":"C00005","regno":"50514"},{"Metabolite":"Coenzyme A 79","compound group name":"Coenzyme A","expected retention time":"6.25","retention time":"6.19","transition":"766.1 / 79.0","pubchem id":"87642","kegg id":"C00010","regno":"50040"},{"Metabolite":"Coenzyme A 408","compound group name":"Coenzyme A","expected retention time":"6.25","retention time":"6.19","transition":"766.1 / 408.0","pubchem id":"87642","kegg id":"C00010","regno":"50040"},{"Metabolite":"FAD 79","compound group name":"FAD","expected retention time":"4.8","retention time":"4.51","transition":"784.2 / 79.0","pubchem id":"643975","kegg id":"C00016","regno":"67574"},{"Metabolite":"FAD 517","compound group name":"FAD","expected retention time":"4.8","retention time":"4.48","transition":"784.2 / 517.0","pubchem id":"643975","kegg id":"C00016","regno":"67574"},{"Metabolite":"Formyl-CoA 408","compound group name":"Formyl-CoA","expected retention time":"6.22","retention time":"6.14","transition":"794.1 / 408.0","pubchem id":"3082032","kegg id":"C00798","regno":"50136"},{"Metabolite":"Formyl-CoA 79","compound group name":"Formyl-CoA","expected retention time":"6.22","retention time":"6.13","transition":"794.1 / 79.0","pubchem id":"3082032","kegg id":"C00798","regno":"50136"},{"Metabolite":"Acetyl-CoA 79","compound group name":"Acetyl-CoA","expected retention time":"5.5","retention time":"5.41","transition":"808.1 / 79.0","pubchem id":"444493","kegg id":"C00024","regno":"50043"},{"Metabolite":"Acetyl-CoA 408","compound group name":"Acetyl-CoA","expected retention time":"5.5","retention time":"5.4","transition":"808.1 / 408.0","pubchem id":"444493","kegg id":"C00024","regno":"50043"},{"Metabolite":"Acetyl-CoA 461","compound group name":"Acetyl-CoA","expected retention time":"5.5","retention time":"5.4","transition":"808.1 / 461.0","pubchem id":"444493","kegg id":"C00024","regno":"50043"},{"Metabolite":"Propionyl-CoA 408","compound group name":"Propionyl-CoA","expected retention time":"5.25","retention time":"4.89","transition":"822.1 / 408.0","pubchem id":"92753","kegg id":"C00100","regno":"50150"},{"Metabolite":"Butyryl-CoA 79","compound group name":"Butyryl-CoA","expected retention time":"4.95","retention time":"4.96","transition":"836.2 / 79.0","pubchem id":"122283","kegg id":"C00136","regno":"50132"},{"Metabolite":"Butyryl-CoA 408","compound group name":"Butyryl-CoA","expected retention time":"4.95","retention time":"5.02","transition":"836.2 / 408.0","pubchem id":"122283","kegg id":"C00136","regno":"50132"},{"Metabolite":"Methylcrotonyl-CoA 79","compound group name":"Methylcrotonyl-CoA","expected retention time":"6.24","retention time":"5.95","transition":"848.2 / 79.0","pubchem id":"6443760","kegg id":"C03345","regno":"37996"},{"Metabolite":"Methylcrotonyl-CoA 408","compound group name":"Methylcrotonyl-CoA","expected retention time":"6.24","retention time":"5.96","transition":"848.2 / 408.0","pubchem id":"6443760","kegg id":"C03345","regno":"37996"},{"Metabolite":"Malonyl-CoA 408","compound group name":"Malonyl-CoA","expected retention time":"7.9","retention time":"7.81","transition":"852.1 / 408.0","pubchem id":"644066","kegg id":"C00083","regno":"50143"},{"Metabolite":"Malonyl-CoA 426","compound group name":"Malonyl-CoA","expected retention time":"7.9","retention time":"7.81","transition":"852.1 / 426.0","pubchem id":"644066","kegg id":"C00083","regno":"50143"},{"Metabolite":"Succinyl-CoA 408","compound group name":"Succinyl-CoA","expected retention time":"7.63","retention time":"7.46","transition":"866.1 / 408.0","pubchem id":"92133","kegg id":"C00091","regno":"50056"},{"Metabolite":"HMG-CoA 408","compound group name":"HMG-CoA","expected retention time":"7.38","retention time":"7.27","transition":"910.2 / 408.0","pubchem id":"445127","kegg id":"C00356","regno":"50087"},{"Metabolite":"HMG-CoA 426","compound group name":"HMG-CoA","expected retention time":"7.38","retention time":"7.1","transition":"910.2 / 426.0","pubchem id":"445127","kegg id":"C00356","regno":"50087"},{"Metabolite":"Lauroyl-CoA 408","compound group name":"Lauroyl-CoA","expected retention time":"2.5","retention time":"2.63","transition":"948.3 / 408.0","pubchem id":"165436","kegg id":"C01832","regno":"4404"},{"Metabolite":"alpha-Cyclodextrin 161","compound group name":"alpha-Cyclodextrin","expected retention time":"7.45","retention time":"7.47","transition":"971.3 / 161.0","pubchem id":"444913","kegg id":"D08846","regno":""},{"Metabolite":"alpha-Cyclodextrin 101","compound group name":"alpha-Cyclodextrin","expected retention time":"7.45","retention time":"","transition":"971.3 / 101.0","pubchem id":"444913","kegg id":"D08846","regno":""},{"Metabolite":"Myristoyl-CoA 408","compound group name":"Myristoyl-CoA","expected retention time":"2.5","retention time":"2.62","transition":"976.3 / 408.0","pubchem id":"11966124","kegg id":"C02593","regno":"37846"},{"Metabolite":"Palmitoleyl-CoA (16:1) 79","compound group name":"Palmitoleyl-CoA (16:1)","expected retention time":"2.5","retention time":"2.62","transition":"1002.3 / 79.0","pubchem id":"25244394","kegg id":"C21072","regno":"58565"},{"Metabolite":"Palmitoyl-CoA (16:0) 79","compound group name":"Palmitoyl-CoA (16:0)","expected retention time":"2.5","retention time":"2.62","transition":"1004.3 / 79.0","pubchem id":"644109","kegg id":"C00154","regno":"50139"},{"Metabolite":"Oleoyl-CoA (18:1) 79","compound group name":"Oleoyl-CoA (18:1)","expected retention time":"2.5","retention time":"2.63","transition":"1030.4 / 79.0","pubchem id":"5497111","kegg id":"C00510","regno":"50146"}]
}

}