{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002817","ANALYSIS_ID":"AN004584","VERSION":"1","CREATED_ON":"July 28, 2023, 9:35 pm"},

"PROJECT":{"PROJECT_TITLE":"Investigation of metabolism in hypertrophic cardiomyopathy","PROJECT_SUMMARY":"We propose the use of targeted metabolomics to define the metabolic and molecular pathways altered in 2 mouse models (R92W-TnT and R403Q-MHC) of hypertrophic cardiomyopathy (HCM) that span the spectrum of human disease (heart failure and sudden death), with the goal of identifying treatment targets. Parallel targeted metabolomics studies will be performed in heart tissue and plasma at rest and following inotrope stimulation. Since energy compromise is expected to be most marked when the heart is subject to increased workload, as is the case during high-intensity exercise or inotropic stimulation, we propose metabolomics studies in heart tissue and plasma, at rest and following inotrope stimulation. We anticipate that the results of these studies will allow us to move forward with further investigations into specific metabolites of interest as biomarkers, to be tested in HCM patients in future studies.","INSTITUTE":"University of California, San Francisco","DEPARTMENT":"Hypertrophic Cardiomyopathy Center of Excellence","LABORATORY":"UCSF Smith Cardiovascular Research Building","LAST_NAME":"Abraham","FIRST_NAME":"Maria Roselle","ADDRESS":"555 Mission Bay Boulevard South, San Francisco, CA 94158","EMAIL":"Roselle.Abraham@ucsf.edu","PHONE":"415-502-3911","CONTRIBUTORS":"Arpana Vaniya (avaniya@ucdavis.edu), Anja Karlstaedt (Anja.Karlstaedt@cshs.org)"},

"STUDY":{"STUDY_TITLE":"Investigation of metabolism in hypertrophic cardiomyopathy","STUDY_SUMMARY":"We propose the use of targeted metabolomics to define the metabolic and molecular pathways altered in 2 mouse models (R92W-TnT and R403Q-MHC) of hypertrophic cardiomyopathy (HCM) that span the spectrum of human disease (heart failure and sudden death), with the goal of identifying treatment targets. Parallel targeted metabolomics studies will be performed in heart tissue and plasma at rest and following inotrope stimulation. Since energy compromise is expected to be most marked when the heart is subject to increased workload, as is the case during high-intensity exercise or inotropic stimulation, we propose metabolomics studies in heart tissue and plasma, at rest and following inotrope stimulation. We anticipate that the results of these studies will allow us to move forward with further investigations into specific metabolites of interest as biomarkers, to be tested in HCM patients in future studies.","INSTITUTE":"University of California, San Francisco","DEPARTMENT":"Hypertrophic Cardiomyopathy Center of Excellence","LABORATORY":"UCSF Smith Cardiovascular Research Building","LAST_NAME":"Abraham","FIRST_NAME":"Maria Roselle","ADDRESS":"555 Mission Bay Boulevard South, San Francisco, CA 94158","EMAIL":"Roselle.Abraham@ucsf.edu","PHONE":"415-502-3911","NUM_GROUPS":"2 groups of 2 (i.e., mutant vs control of two mouse models of HCM (R402Q-MyHC, R92W-TnT)","TOTAL_SUBJECTS":"32"},

"SUBJECT":{"SUBJECT_TYPE":"Mammal","SUBJECT_SPECIES":"Mus musculus","TAXONOMY_ID":"10090"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"M447",
"Factors":{"Treatment":"Control MHC"},
"Additional sample data":{"RAW_FILE_NAME":"Abraham028_MX441683_posCSH_M447-009_2.d","RAW_FILE_NAME":"Abraham028_MX441683_negCSH_M447-009_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"M499",
"Factors":{"Treatment":"Control MHC"},
"Additional sample data":{"RAW_FILE_NAME":"Abraham034_MX441683_posCSH_M499-010_2.d","RAW_FILE_NAME":"Abraham034_MX441683_negCSH_M499-010_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"M438",
"Factors":{"Treatment":"Control MHC"},
"Additional sample data":{"RAW_FILE_NAME":"Abraham026_MX441683_posCSH_M438-011_2.d","RAW_FILE_NAME":"Abraham026_MX441683_negCSH_M438-011_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"M440",
"Factors":{"Treatment":"Control MHC"},
"Additional sample data":{"RAW_FILE_NAME":"Abraham053_MX441683_posCSH_M440-012_2.d","RAW_FILE_NAME":"Abraham053_MX441683_negCSH_M440-012_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"M485",
"Factors":{"Treatment":"Control MHC"},
"Additional sample data":{"RAW_FILE_NAME":"Abraham023_MX441683_posCSH_M485-013_2.d","RAW_FILE_NAME":"Abraham023_MX441683_negCSH_M485-013_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"M487",
"Factors":{"Treatment":"Control MHC"},
"Additional sample data":{"RAW_FILE_NAME":"Abraham008_MX441683_posCSH_M487-014_2.d","RAW_FILE_NAME":"Abraham008_MX441683_negCSH_M487-014_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"M492",
"Factors":{"Treatment":"Control MHC"},
"Additional sample data":{"RAW_FILE_NAME":"Abraham045_MX441683_posCSH_M492-016_2.d","RAW_FILE_NAME":"Abraham045_MX441683_negCSH_M492-016_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"M503",
"Factors":{"Treatment":"Control MHC"},
"Additional sample data":{"RAW_FILE_NAME":"Abraham015_MX441683_posCSH_M503-025_2.d","RAW_FILE_NAME":"Abraham015_MX441683_negCSH_M503-025_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"T515",
"Factors":{"Treatment":"Control TNT"},
"Additional sample data":{"RAW_FILE_NAME":"Abraham043_MX441683_posCSH_T515-041_2.d","RAW_FILE_NAME":"Abraham043_MX441683_negCSH_T515-041_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"T518",
"Factors":{"Treatment":"Control TNT"},
"Additional sample data":{"RAW_FILE_NAME":"Abraham047_MX441683_posCSH_T518-042_2.d","RAW_FILE_NAME":"Abraham047_MX441683_negCSH_T518-042_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"T520",
"Factors":{"Treatment":"Control TNT"},
"Additional sample data":{"RAW_FILE_NAME":"Abraham059_MX441683_posCSH_T520-043_2.d","RAW_FILE_NAME":"Abraham059_MX441683_negCSH_T520-043_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"T522",
"Factors":{"Treatment":"Control TNT"},
"Additional sample data":{"RAW_FILE_NAME":"Abraham022_MX441683_posCSH_T522-044_2.d","RAW_FILE_NAME":"Abraham022_MX441683_negCSH_T522-044_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"T524",
"Factors":{"Treatment":"Control TNT"},
"Additional sample data":{"RAW_FILE_NAME":"Abraham039_MX441683_posCSH_T524-045_2.d","RAW_FILE_NAME":"Abraham039_MX441683_negCSH_T524-045_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"T544",
"Factors":{"Treatment":"Control TNT"},
"Additional sample data":{"RAW_FILE_NAME":"Abraham005_MX441683_posCSH_T544-046_2.d","RAW_FILE_NAME":"Abraham005_MX441683_negCSH_T544-046_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"T545",
"Factors":{"Treatment":"Control TNT"},
"Additional sample data":{"RAW_FILE_NAME":"Abraham060_MX441683_posCSH_T545-047_2.d","RAW_FILE_NAME":"Abraham060_MX441683_negCSH_T545-047_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"T547",
"Factors":{"Treatment":"Control TNT"},
"Additional sample data":{"RAW_FILE_NAME":"Abraham025_MX441683_posCSH_T547-048_2.d","RAW_FILE_NAME":"Abraham025_MX441683_negCSH_T547-048_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"M500",
"Factors":{"Treatment":"MHC"},
"Additional sample data":{"RAW_FILE_NAME":"Abraham048_MX441683_posCSH_M500-015_2.d","RAW_FILE_NAME":"Abraham048_MX441683_negCSH_M500-015_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"M439",
"Factors":{"Treatment":"MHC"},
"Additional sample data":{"RAW_FILE_NAME":"Abraham044_MX441683_posCSH_M439-026_2.d","RAW_FILE_NAME":"Abraham044_MX441683_negCSH_M439-026_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"M441",
"Factors":{"Treatment":"MHC"},
"Additional sample data":{"RAW_FILE_NAME":"Abraham017_MX441683_posCSH_M441-027_2.d","RAW_FILE_NAME":"Abraham017_MX441683_negCSH_M441-027_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"M504",
"Factors":{"Treatment":"MHC"},
"Additional sample data":{"RAW_FILE_NAME":"Abraham035_MX441683_posCSH_M504-028_2.d","RAW_FILE_NAME":"Abraham035_MX441683_negCSH_M504-028_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"M483",
"Factors":{"Treatment":"MHC"},
"Additional sample data":{"RAW_FILE_NAME":"Abraham014_MX441683_posCSH_M483-029_2.d","RAW_FILE_NAME":"Abraham014_MX441683_negCSH_M483-029_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"M486",
"Factors":{"Treatment":"MHC"},
"Additional sample data":{"RAW_FILE_NAME":"Abraham032_MX441683_posCSH_M486-030_2.d","RAW_FILE_NAME":"Abraham032_MX441683_negCSH_M486-030_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"M540",
"Factors":{"Treatment":"MHC"},
"Additional sample data":{"RAW_FILE_NAME":"Abraham030_MX441683_posCSH_M540-031_2.d","RAW_FILE_NAME":"Abraham030_MX441683_negCSH_M540-031_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"M498",
"Factors":{"Treatment":"MHC"},
"Additional sample data":{"RAW_FILE_NAME":"Abraham052_MX441683_posCSH_M498-032_2.d","RAW_FILE_NAME":"Abraham052_MX441683_negCSH_M498-032_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"T519",
"Factors":{"Treatment":"TNT"},
"Additional sample data":{"RAW_FILE_NAME":"Abraham018_MX441683_posCSH_T519-057_2.d","RAW_FILE_NAME":"Abraham018_MX441683_negCSH_T519-057_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"T521",
"Factors":{"Treatment":"TNT"},
"Additional sample data":{"RAW_FILE_NAME":"Abraham002_MX441683_posCSH_T521-058_2.d","RAW_FILE_NAME":"Abraham002_MX441683_negCSH_T521-058_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"T523",
"Factors":{"Treatment":"TNT"},
"Additional sample data":{"RAW_FILE_NAME":"Abraham031_MX441683_posCSH_T523-059_2.d","RAW_FILE_NAME":"Abraham031_MX441683_negCSH_T523-059_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"T525",
"Factors":{"Treatment":"TNT"},
"Additional sample data":{"RAW_FILE_NAME":"Abraham029_MX441683_posCSH_T525-060_2.d","RAW_FILE_NAME":"Abraham029_MX441683_negCSH_T525-060_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"T527",
"Factors":{"Treatment":"TNT"},
"Additional sample data":{"RAW_FILE_NAME":"Abraham062_MX441683_posCSH_T527-061_2.d","RAW_FILE_NAME":"Abraham062_MX441683_negCSH_T527-061_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"T540",
"Factors":{"Treatment":"TNT"},
"Additional sample data":{"RAW_FILE_NAME":"Abraham061_MX441683_posCSH_T540-062_2.d","RAW_FILE_NAME":"Abraham061_MX441683_negCSH_T540-062_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"T542",
"Factors":{"Treatment":"TNT"},
"Additional sample data":{"RAW_FILE_NAME":"Abraham058_MX441683_posCSH_T542-063_2.d","RAW_FILE_NAME":"Abraham058_MX441683_negCSH_T542-063_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"T546",
"Factors":{"Treatment":"TNT"},
"Additional sample data":{"RAW_FILE_NAME":"Abraham001_MX441683_posCSH_T546-064_2.d","RAW_FILE_NAME":"Abraham001_MX441683_negCSH_T546-064_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"Biorec001",
"Factors":{"Treatment":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"Biorec001_MX441683_posCSH_preAbraham001_2.d","RAW_FILE_NAME":"Biorec001_MX441683_negCSH_preAbraham001_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"Biorec002",
"Factors":{"Treatment":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"Biorec002_MX441683_posCSH_postAbraham010_2.d","RAW_FILE_NAME":"Biorec002_MX441683_negCSH_postAbraham010_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"Biorec003",
"Factors":{"Treatment":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"Biorec003_MX441683_posCSH_postAbraham020_2.d","RAW_FILE_NAME":"Biorec003_MX441683_negCSH_postAbraham020_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"Biorec004",
"Factors":{"Treatment":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"Biorec004_MX441683_posCSH_postAbraham030_2.d","RAW_FILE_NAME":"Biorec004_MX441683_negCSH_postAbraham030_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"Biorec005",
"Factors":{"Treatment":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"Biorec005_MX441683_posCSH_postAbraham040_2.d","RAW_FILE_NAME":"Biorec005_MX441683_negCSH_postAbraham040_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"Biorec006",
"Factors":{"Treatment":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"Biorec006_MX441683_posCSH_postAbraham050_2.d","RAW_FILE_NAME":"Biorec006_MX441683_negCSH_postAbraham050_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"Biorec007",
"Factors":{"Treatment":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"Biorec007_MX441683_posCSH_postAbraham060_2.d","RAW_FILE_NAME":"Biorec007_MX441683_negCSH_postAbraham060_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"Biorec008",
"Factors":{"Treatment":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"Biorec008_MX441683_posCSH_postAbraham064_2.d","RAW_FILE_NAME":"Biorec008_MX441683_negCSH_postAbraham064_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"MtdBlank001",
"Factors":{"Treatment":"Method Blank"},
"Additional sample data":{"RAW_FILE_NAME":"MtdBlank001_MX441683_posCSH_preAbraham001_2.d","RAW_FILE_NAME":"MtdBlank001_MX441683_negCSH_preAbraham001_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"MtdBlank002",
"Factors":{"Treatment":"Method Blank"},
"Additional sample data":{"RAW_FILE_NAME":"MtdBlank002_MX441683_posCSH_postAbraham010_2.d","RAW_FILE_NAME":"MtdBlank002_MX441683_negCSH_postAbraham010_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"MtdBlank003",
"Factors":{"Treatment":"Method Blank"},
"Additional sample data":{"RAW_FILE_NAME":"MtdBlank003_MX441683_posCSH_postAbraham020_2.d","RAW_FILE_NAME":"MtdBlank003_MX441683_negCSH_postAbraham020_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"MtdBlank004",
"Factors":{"Treatment":"Method Blank"},
"Additional sample data":{"RAW_FILE_NAME":"MtdBlank004_MX441683_posCSH_postAbraham030_2.d","RAW_FILE_NAME":"MtdBlank004_MX441683_negCSH_postAbraham030_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"MtdBlank005",
"Factors":{"Treatment":"Method Blank"},
"Additional sample data":{"RAW_FILE_NAME":"MtdBlank005_MX441683_posCSH_postAbraham040_2.d","RAW_FILE_NAME":"MtdBlank005_MX441683_negCSH_postAbraham040_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"MtdBlank006",
"Factors":{"Treatment":"Method Blank"},
"Additional sample data":{"RAW_FILE_NAME":"MtdBlank006_MX441683_posCSH_postAbraham050_2.d","RAW_FILE_NAME":"MtdBlank006_MX441683_negCSH_postAbraham050_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"MtdBlank007",
"Factors":{"Treatment":"Method Blank"},
"Additional sample data":{"RAW_FILE_NAME":"MtdBlank007_MX441683_posCSH_postAbraham060_2.d","RAW_FILE_NAME":"MtdBlank007_MX441683_negCSH_postAbraham060_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"MtdBlank008",
"Factors":{"Treatment":"Method Blank"},
"Additional sample data":{"RAW_FILE_NAME":"MtdBlank008_MX441683_posCSH_postAbraham064_2.d","RAW_FILE_NAME":"MtdBlank008_MX441683_negCSH_postAbraham064_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool001",
"Factors":{"Treatment":"Pool QC"},
"Additional sample data":{"RAW_FILE_NAME":"Pool001_MX441683_posCSH_preAbraham001_2.d","RAW_FILE_NAME":"Pool001_MX441683_negCSH_preAbraham001_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool002",
"Factors":{"Treatment":"Pool QC"},
"Additional sample data":{"RAW_FILE_NAME":"Pool002_MX441683_posCSH_postAbraham010_2.d","RAW_FILE_NAME":"Pool002_MX441683_negCSH_postAbraham010_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool003",
"Factors":{"Treatment":"Pool QC"},
"Additional sample data":{"RAW_FILE_NAME":"Pool003_MX441683_posCSH_postAbraham020_2.d","RAW_FILE_NAME":"Pool003_MX441683_negCSH_postAbraham020_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool004",
"Factors":{"Treatment":"Pool QC"},
"Additional sample data":{"RAW_FILE_NAME":"Pool004_MX441683_posCSH_postAbraham030_2.d","RAW_FILE_NAME":"Pool004_MX441683_negCSH_postAbraham030_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool005",
"Factors":{"Treatment":"Pool QC"},
"Additional sample data":{"RAW_FILE_NAME":"Pool005_MX441683_posCSH_postAbraham040_2.d","RAW_FILE_NAME":"Pool005_MX441683_negCSH_postAbraham040_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool006",
"Factors":{"Treatment":"Pool QC"},
"Additional sample data":{"RAW_FILE_NAME":"Pool006_MX441683_posCSH_postAbraham050_2.d","RAW_FILE_NAME":"Pool006_MX441683_negCSH_postAbraham050_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool007",
"Factors":{"Treatment":"Pool QC"},
"Additional sample data":{"RAW_FILE_NAME":"Pool007_MX441683_posCSH_postAbraham060_2.d","RAW_FILE_NAME":"Pool007_MX441683_negCSH_postAbraham060_2.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool008",
"Factors":{"Treatment":"Pool QC"},
"Additional sample data":{"RAW_FILE_NAME":"Pool008_MX441683_posCSH_postAbraham064_2.d","RAW_FILE_NAME":"Pool008_MX441683_negCSH_postAbraham064_2.d"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Excision while the heart still beating and flash freeze within 15 seconds of excision","SAMPLE_TYPE":"Heart"},

"TREATMENT":{"TREATMENT_SUMMARY":"Saline IP and heparine SC injection in control & mutant group. After 10 minutes of saline injection we performed cervical dislocation, whole heart excision and flash freeze within 15 seconds of excision."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"2 mg of lyophilized tissue extracted with 225 uL MeOH + 188 uL H2O + 750 uL MTBE. 350 uL of the organic layer was dried and resuspended 90:10 MeOH + Toluene with internal standards."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"-","CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Agilent 1290","COLUMN_NAME":"Waters ACQUITY UPLC CSH C18 (100 x 1mm,1.7um)","SOLVENT_A":"60:40 v/v acetonitrile:water + 10 mM ammonium formate + 0.1% formic acid","SOLVENT_B":"90:10 v/v isopropanol:acetonitrile + 10 mM ammonium formate + 0.1% formic acid","FLOW_GRADIENT":"0 min 15% (B), 0–2 min 30% (B), 2–2.5 min 48% (B), 2.5–11 min 82% (B), 11–11.5 min 99% (B), 11.5– 12 min 99% (B), 12–12.1 min 15% (B), 12.1–15 min 15% (B)","FLOW_RATE":"0.6 mL/min","COLUMN_TEMPERATURE":"65C"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","LABORATORY_NAME":"UC Davis West Coast Metabolomics Center"},

"MS":{"INSTRUMENT_NAME":"Agilent 6530 QTOF","INSTRUMENT_TYPE":"QTOF","MS_TYPE":"ESI","ION_MODE":"POSITIVE","MS_COMMENTS":"The quadrupole/time-of-flight (QTOF) mass spectrometers are operated with electrospray ionization (ESI) performing full scan in the mass range m/z 65–1700 in positive (Agilent 6530, equipped with a JetStreamSource) and negative (Agilent 6550, equipped with a dual JetStream Source) modes producing both unique and complementary spectra. Instrument parameters are as follows (positive mode) Gas Temp 325°C, Gas Flow 8 l/min, Nebulizer 35 psig, Sheath Gas 350°C, Sheath Gas Flow 11, Capillary Voltage 3500 V, Nozzle Voltage 1000V, Fragmentor 120V, Skimmer 65V. Data (both profile and centroid) are collected at a rate of 2 scans per second. In negative ion mode, Gas Temp 200°C, Gas Flow 14 l/min, Fragmentor 175V, with the other parameters identical to positive ion mode. For the 6530 QTOF, a reference solution generating ions of 121.050 and 922.007 m/z in positive mode and 119.036 and 966.0007 m/z in negative mode, and these are used for continuous mass correction. For the 6550, the reference solution is introduced via a dual spray ESI, with the same ions and continuous mass correction"},

"MS_METABOLITE_DATA":{
"Units":"peak heights",

"Data":[{"Metabolite":"1_CE(22:1) 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