{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000426","ANALYSIS_ID":"AN000676","VERSION":"1","CREATED_ON":"July 22, 2016, 12:10 pm"},

"PROJECT":{"PROJECT_TITLE":"Lung injury-induced skeletal muscle wasting in aged mice is linked to alterations in long chain fatty acid metabolism","PROJECT_TYPE":"GC-MS non targeted analysis","PROJECT_SUMMARY":"Non targeted and targeted metabolomic analysis on gastrocnemius tissue samples obtained from skeletal muscle of adult and old mice after inducing lung injury","INSTITUTE":"University of North Carolina","DEPARTMENT":"McAllister Heart Institute, Department of Internal Medicine","LABORATORY":"Multiple Centers","LAST_NAME":"Willis, Ilaiwy","FIRST_NAME":"Monte, Amro","ADDRESS":"111 Mason Farm road, Chapel Hill, North Carolina, 27599-7126, USA","EMAIL":"monte_willis@med.unc.edu, amroilaiwy@gmail.com","PHONE":"210-596-0171","FUNDING_SOURCE":"NIH, Fondation Leducq, Claude D. Pepper Older Americans Independence Center, the American Thoracic Society Foundation"},

"STUDY":{"STUDY_TITLE":"Non targeted metabolomics of gastrocnemius tissue samples obtained from 6 month old (adult) mice- Both Sham and after inducing lung injury","STUDY_TYPE":"Non targeted metabolomic analysis","STUDY_SUMMARY":"Introduction: Older patients are more likely to acquire and die from acute respiratory distress syndrome (ARDS) and muscle weakness may be more significant in older survivors. Recent data implicate muscle ring finger protein 1 (MuRF1) in lung injury-induced skeletal muscle atrophy in young mice and identify an alternative role for MuRF1 in cardiac metabolism regulation through inhibition of fatty acid oxidation. Objectives: To develop a model of lung injury-induced muscle wasting in old mice and to evaluate the skeletal muscle metabolomic profile of adult and old acute lung injury (ALI) mice. Methods: Young (2 month), adult (6 month) and old (20 month) male C57Bl6J mice underwent Sham (intratracheal H2O) or ALI [intratracheal E. coli lipopolysaccharide (i.t. LPS)] conditions and muscle functional testing. Metabolomic analysis on gastrocnemius muscle was performed using gas chromatography-mass spectrometry (GC-MS). Results: Old ALI mice had increased mortality and failed to recover skeletal muscle function compared to adult ALI mice. Muscle MuRF1 expression was increased in old ALI mice at day 3. Non-targeted muscle metabolomics revealed alterations in amino acid biosynthesis and fatty acid metabolism in old ALI mice. Targeted metabolomics of fatty acid intermediates (acyl-carnitines) and amino acids revealed a reduction in long chain acyl-carnitines in old ALI mice. Conclusion: This study demonstrates age-associated susceptibility to ALI-induced muscle wasting which parallels a metabolomic profile suggestive of altered muscle fatty acid metabolism. MuRF1 activation may contribute to both atrophy and impaired fatty acid oxidation, which may synergistically impair muscle function in old ALI mice.","INSTITUTE":"University of North Carolina, Duke University","DEPARTMENT":"UNC McAllister Heart Institute, Duke Molecular Physiology Institute","LABORATORY":"Multiple Centers","LAST_NAME":"Willis, Ilaiwy","FIRST_NAME":"Monte, Amro","ADDRESS":"111 Mason Farm road, Chapel Hill, North Carolina, 27599-7126, USA","EMAIL":"monte_willis@med.unc.edu, amroilaiwy@gmail.com","PHONE":"210-596-0171"},

"SUBJECT":{"SUBJECT_TYPE":"Animal","SUBJECT_SPECIES":"Mus musculus","TAXONOMY_ID":"10090"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"M10",
"Factors":{"Group":"Sham 6mth"}
},
{
"Subject ID":"-",
"Sample ID":"M11",
"Factors":{"Group":"Sham 6mth"}
},
{
"Subject ID":"-",
"Sample ID":"M12",
"Factors":{"Group":"Sham 6mth"}
},
{
"Subject ID":"-",
"Sample ID":"M28",
"Factors":{"Group":"Sham 6mth"}
},
{
"Subject ID":"-",
"Sample ID":"M29",
"Factors":{"Group":"Sham 6mth"}
},
{
"Subject ID":"-",
"Sample ID":"M30",
"Factors":{"Group":"Sham 6mth"}
},
{
"Subject ID":"-",
"Sample ID":"M53",
"Factors":{"Group":"Sham 6mth"}
},
{
"Subject ID":"-",
"Sample ID":"M54",
"Factors":{"Group":"Sham 6mth"}
},
{
"Subject ID":"-",
"Sample ID":"M55",
"Factors":{"Group":"Sham 6mth"}
},
{
"Subject ID":"-",
"Sample ID":"M9",
"Factors":{"Group":"Sham 6mth"}
},
{
"Subject ID":"-",
"Sample ID":"M35",
"Factors":{"Group":"ALI 6mth"}
},
{
"Subject ID":"-",
"Sample ID":"M36",
"Factors":{"Group":"ALI 6mth"}
},
{
"Subject ID":"-",
"Sample ID":"M37",
"Factors":{"Group":"ALI 6mth"}
},
{
"Subject ID":"-",
"Sample ID":"M38",
"Factors":{"Group":"ALI 6mth"}
},
{
"Subject ID":"-",
"Sample ID":"M39",
"Factors":{"Group":"ALI 6mth"}
},
{
"Subject ID":"-",
"Sample ID":"M62",
"Factors":{"Group":"ALI 6mth"}
},
{
"Subject ID":"-",
"Sample ID":"M63",
"Factors":{"Group":"ALI 6mth"}
},
{
"Subject ID":"-",
"Sample ID":"M64",
"Factors":{"Group":"ALI 6mth"}
},
{
"Subject ID":"-",
"Sample ID":"M65",
"Factors":{"Group":"ALI 6mth"}
},
{
"Subject ID":"-",
"Sample ID":"M66",
"Factors":{"Group":"ALI 6mth"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Gastrocnemius tissue was harvested and then flash frozen in a liquid nitrogen cooled biopress"},

"TREATMENT":{"TREATMENT_SUMMARY":"Fraction of gastrocnemius tissue weighed (25–50 mg wet weight), then the finely cut up tissue quickly added to fresh pre-made buffer (50 % acetyl-nitrile, 50 % water, 0.3% formic acid) at a standard concentration of 25 mg/475 mcl buffer then fully homogenized on ice for 10–25 s and placed on dry ice/stored at - 80C"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"The samples were crash deprotonized by methanol precipitation and spiked with D27-deuterated myristic acid (D27-C14:0) as an internal standard for retention-time locking and dried. The trimethylsilyl-D27-C14:0 standard retention time (RT) was set at 16.727 min. Reactive carbonyls were stabilized at 50C with methoxyamine hydrochloride in dry pyridine. Metabolites were made volatile with TMS groups using N-methyl-N-(trimethylsilyl) trifluoroacetamide or MSTFA with catalytic trimethylchlorosilane at 50C."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"GC/MS methods follow previous studies using a 6890 N GC connected to a 5975 Inert single quadrupole MS (Agilent Technologies, Santa Clara, CA) (Bonikos et al. 1975; Fiehn 2008; Kind et al. 2009). The two wall-coated, open-tubular GC columns connected in series are both from J&W/Agilent (part 122–5512), DB5-MS, 15 meters in length, 0.25 mm in diameter, with an 0.25-l m luminal film. Positive ions generated with conventional electron-ionization at 70 eV are scanned broadly from 600 to 50 m/z in the detector throughout the 45 min cycle time.","CHROMATOGRAPHY_TYPE":"GC","INSTRUMENT_NAME":"Agilent 6890N","COLUMN_NAME":"Agilent DB5-MS (15m × 0.25mm, 0.25um)"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS"},

"MS":{"MS_COMMENTS":"-","INSTRUMENT_NAME":"Agilent 5975","INSTRUMENT_TYPE":"Single quadrupole","MS_TYPE":"EI","ION_MODE":"POSITIVE"},

"MS_METABOLITE_DATA":{
"Units":"Log transformed peak values",

"Data":[{"Metabolite":"2-Hydroxypyridine","M10":"18.06","M11":"16.34","M12":"16.29","M28":"16.26","M29":"16.14","M30":"16.35","M53":"16.46","M54":"16.23","M55":"16.23","M9":"16.88","M35":"16.13","M36":"16.22","M37":"16.63","M38":"16.13","M39":"16.70","M62":"16.12","M63":"16.35","M64":"16.95","M65":"16.37","M66":"16.54"},{"Metabolite":"Pyruvic acid","M10":"18.57","M11":"15.88","M12":"16.15","M28":"17.33","M29":"17.57","M30":"17.53","M53":"17.85","M54":"17.24","M55":"15.08","M9":"18.15","M35":"15.22","M36":"17.29","M37":"17.46","M38":"15.72","M39":"16.19","M62":"17.38","M63":"16.90","M64":"18.29","M65":"16.71","M66":"16.62"},{"Metabolite":"Lactic acid","M10":"26.25","M11":"24.55","M12":"24.39","M28":"24.60","M29":"25.10","M30":"24.51","M53":"24.55","M54":"24.37","M55":"22.81","M9":"25.59","M35":"23.96","M36":"24.52","M37":"24.50","M38":"23.37","M39":"23.96","M62":"25.34","M63":"24.18","M64":"25.50","M65":"23.96","M66":"23.96"},{"Metabolite":"Alanine","M10":"21.16","M11":"19.22","M12":"19.11","M28":"18.45","M29":"19.25","M30":"18.84","M53":"18.49","M54":"19.03","M55":"18.82","M9":"19.63","M35":"18.85","M36":"18.81","M37":"19.20","M38":"18.33","M39":"18.97","M62":"19.01","M63":"18.41","M64":"19.40","M65":"18.87","M66":"18.41"},{"Metabolite":"beta-Hydroxybutyric acid","M10":"17.47","M11":"14.12","M12":"15.00","M28":"15.20","M29":"","M30":"","M53":"","M54":"","M55":"","M9":"15.43","M35":"16.29","M36":"15.36","M37":"15.91","M38":"16.11","M39":"16.06","M62":"14.63","M63":"15.71","M64":"17.61","M65":"","M66":"15.06"},{"Metabolite":"O-Methylphosphate","M10":"14.22","M11":"","M12":"","M28":"","M29":"","M30":"","M53":"","M54":"","M55":"14.92","M9":"","M35":"","M36":"","M37":"","M38":"12.99","M39":"13.01","M62":"","M63":"","M64":"","M65":"","M66":"13.53"},{"Metabolite":"Dehydroalanine (possibly from cysteine)","M10":"14.56","M11":"16.74","M12":"16.87","M28":"16.69","M29":"16.61","M30":"16.02","M53":"14.28","M54":"17.22","M55":"16.73","M9":"17.38","M35":"16.06","M36":"16.53","M37":"16.29","M38":"16.05","M39":"16.79","M62":"16.94","M63":"16.73","M64":"16.83","M65":"16.79","M66":"16.86"},{"Metabolite":"Valine","M10":"17.98","M11":"16.63","M12":"16.53","M28":"16.65","M29":"16.48","M30":"15.51","M53":"15.34","M54":"15.73","M55":"16.25","M9":"17.42","M35":"16.32","M36":"15.68","M37":"15.95","M38":"16.92","M39":"16.69","M62":"16.17","M63":"16.51","M64":"16.89","M65":"17.34","M66":"16.57"},{"Metabolite":"gamma-Hydroxybutyric acid","M10":"16.15","M11":"16.11","M12":"15.77","M28":"15.08","M29":"","M30":"","M53":"","M54":"","M55":"","M9":"16.08","M35":"","M36":"","M37":"","M38":"","M39":"","M62":"","M63":"","M64":"","M65":"","M66":""},{"Metabolite":"Urea","M10":"24.52","M11":"22.84","M12":"22.59","M28":"23.22","M29":"23.07","M30":"22.64","M53":"22.13","M54":"22.41","M55":"22.55","M9":"24.12","M35":"22.91","M36":"22.94","M37":"23.28","M38":"22.63","M39":"23.05","M62":"22.57","M63":"22.85","M64":"23.51","M65":"23.01","M66":"22.89"},{"Metabolite":"Benzoic acid","M10":"17.60","M11":"16.02","M12":"15.85","M28":"15.80","M29":"14.33","M30":"11.34","M53":"16.09","M54":"15.69","M55":"15.69","M9":"16.91","M35":"15.83","M36":"15.78","M37":"16.14","M38":"15.70","M39":"16.37","M62":"15.27","M63":"16.11","M64":"16.70","M65":"15.94","M66":"16.28"},{"Metabolite":"Ethanolamine","M10":"15.14","M11":"15.15","M12":"15.70","M28":"15.14","M29":"15.62","M30":"14.37","M53":"14.26","M54":"15.26","M55":"14.41","M9":"14.33","M35":"","M36":"14.74","M37":"14.71","M38":"15.06","M39":"14.82","M62":"14.96","M63":"15.48","M64":"","M65":"15.79","M66":"14.68"},{"Metabolite":"Phosphoric acid","M10":"26.18","M11":"25.38","M12":"25.34","M28":"25.08","M29":"25.28","M30":"25.19","M53":"24.67","M54":"25.14","M55":"24.87","M9":"25.95","M35":"25.20","M36":"25.35","M37":"25.02","M38":"25.25","M39":"25.34","M62":"25.42","M63":"25.16","M64":"25.83","M65":"25.65","M66":"25.43"},{"Metabolite":"Glycerol","M10":"22.01","M11":"19.35","M12":"19.99","M28":"19.83","M29":"20.33","M30":"18.99","M53":"19.29","M54":"16.87","M55":"21.95","M9":"20.00","M35":"18.90","M36":"19.26","M37":"19.38","M38":"18.99","M39":"19.59","M62":"","M63":"18.91","M64":"19.84","M65":"","M66":"19.25"},{"Metabolite":"Isoleucine","M10":"16.85","M11":"15.07","M12":"15.97","M28":"15.37","M29":"15.33","M30":"14.49","M53":"14.44","M54":"14.23","M55":"15.15","M9":"15.61","M35":"15.34","M36":"14.44","M37":"15.59","M38":"15.10","M39":"15.52","M62":"15.11","M63":"15.80","M64":"16.91","M65":"15.55","M66":"16.03"},{"Metabolite":"Proline","M10":"14.61","M11":"","M12":"","M28":"12.74","M29":"12.36","M30":"","M53":"","M54":"","M55":"","M9":"","M35":"12.64","M36":"","M37":"","M38":"12.36","M39":"","M62":"14.15","M63":"","M64":"14.12","M65":"","M66":"12.43"},{"Metabolite":"Glycine","M10":"21.75","M11":"20.96","M12":"21.10","M28":"20.88","M29":"20.48","M30":"20.96","M53":"21.00","M54":"20.72","M55":"21.11","M9":"21.89","M35":"21.06","M36":"21.39","M37":"22.28","M38":"21.73","M39":"21.42","M62":"21.37","M63":"21.51","M64":"22.37","M65":"20.23","M66":"21.57"},{"Metabolite":"Succinic acid","M10":"19.49","M11":"18.58","M12":"18.89","M28":"17.02","M29":"","M30":"","M53":"","M54":"","M55":"9.04","M9":"16.74","M35":"16.68","M36":"","M37":"","M38":"17.72","M39":"18.14","M62":"","M63":"16.04","M64":"","M65":"17.82","M66":"18.08"},{"Metabolite":"Fumaric acid","M10":"17.73","M11":"16.72","M12":"16.63","M28":"15.55","M29":"16.21","M30":"15.26","M53":"14.73","M54":"16.02","M55":"14.09","M9":"16.02","M35":"16.83","M36":"16.11","M37":"15.71","M38":"16.21","M39":"16.00","M62":"15.96","M63":"15.93","M64":"16.01","M65":"15.79","M66":"15.56"},{"Metabolite":"Serine","M10":"18.72","M11":"17.25","M12":"17.28","M28":"17.05","M29":"16.87","M30":"17.13","M53":"16.92","M54":"17.30","M55":"17.67","M9":"17.50","M35":"17.99","M36":"17.06","M37":"17.57","M38":"17.86","M39":"17.69","M62":"18.20","M63":"17.84","M64":"18.72","M65":"17.64","M66":"18.11"},{"Metabolite":"Threonine","M10":"19.20","M11":"17.76","M12":"17.75","M28":"17.35","M29":"17.14","M30":"17.23","M53":"16.58","M54":"17.76","M55":"17.81","M9":"18.23","M35":"18.63","M36":"17.70","M37":"17.84","M38":"17.71","M39":"18.14","M62":"18.23","M63":"17.90","M64":"18.46","M65":"17.93","M66":"17.78"},{"Metabolite":"beta-Alanine","M10":"15.49","M11":"15.98","M12":"15.49","M28":"15.91","M29":"15.27","M30":"15.93","M53":"15.97","M54":"15.91","M55":"15.73","M9":"15.99","M35":"16.43","M36":"15.65","M37":"16.93","M38":"16.46","M39":"17.65","M62":"16.72","M63":"16.94","M64":"17.47","M65":"15.91","M66":"17.21"},{"Metabolite":"Aminomalonic acid","M10":"14.91","M11":"15.36","M12":"15.69","M28":"15.49","M29":"14.56","M30":"15.16","M53":"16.00","M54":"15.62","M55":"16.16","M9":"16.10","M35":"15.74","M36":"16.13","M37":"17.25","M38":"16.59","M39":"16.51","M62":"16.23","M63":"16.29","M64":"16.78","M65":"16.22","M66":"16.63"},{"Metabolite":"Malic acid","M10":"20.48","M11":"19.88","M12":"19.84","M28":"18.75","M29":"19.16","M30":"18.54","M53":"17.87","M54":"18.69","M55":"17.10","M9":"19.11","M35":"20.04","M36":"19.28","M37":"18.87","M38":"19.56","M39":"18.71","M62":"19.09","M63":"18.57","M64":"19.27","M65":"18.50","M66":"18.51"},{"Metabolite":"Mandelic acid","M10":"","M11":"","M12":"14.74","M28":"","M29":"15.53","M30":"14.79","M53":"15.61","M54":"15.08","M55":"15.06","M9":"15.18","M35":"15.25","M36":"","M37":"14.76","M38":"14.65","M39":"","M62":"16.01","M63":"15.30","M64":"17.08","M65":"15.65","M66":"15.23"},{"Metabolite":"Nicotinamide","M10":"","M11":"","M12":"14.74","M28":"14.25","M29":"15.53","M30":"14.79","M53":"15.61","M54":"15.08","M55":"15.06","M9":"15.18","M35":"15.25","M36":"14.73","M37":"14.76","M38":"14.65","M39":"15.48","M62":"16.01","M63":"15.30","M64":"17.08","M65":"15.65","M66":"15.23"},{"Metabolite":"Aspartic acid","M10":"17.50","M11":"","M12":"15.93","M28":"","M29":"","M30":"15.67","M53":"16.05","M54":"16.41","M55":"17.66","M9":"","M35":"15.62","M36":"15.51","M37":"15.79","M38":"15.40","M39":"16.50","M62":"16.30","M63":"16.25","M64":"17.02","M65":"17.70","M66":"17.03"},{"Metabolite":"Methionine","M10":"17.50","M11":"15.83","M12":"15.93","M28":"16.50","M29":"16.13","M30":"15.67","M53":"16.05","M54":"","M55":"","M9":"15.90","M35":"15.62","M36":"","M37":"","M38":"","M39":"","M62":"16.24","M63":"","M64":"17.02","M65":"","M66":""},{"Metabolite":"Hydroxyprolines","M10":"16.43","M11":"15.60","M12":"14.53","M28":"15.06","M29":"14.53","M30":"15.73","M53":"15.89","M54":"15.79","M55":"15.62","M9":"15.87","M35":"15.86","M36":"15.08","M37":"16.34","M38":"15.46","M39":"17.31","M62":"17.33","M63":"16.72","M64":"18.59","M65":"16.79","M66":"17.62"},{"Metabolite":"Creatinine","M10":"24.30","M11":"23.12","M12":"22.96","M28":"22.48","M29":"22.78","M30":"22.49","M53":"22.29","M54":"22.58","M55":"22.12","M9":"23.06","M35":"22.73","M36":"22.72","M37":"22.87","M38":"22.56","M39":"22.70","M62":"22.66","M63":"22.86","M64":"23.93","M65":"22.90","M66":"22.90"},{"Metabolite":"2-Hydroxyglutaric acid","M10":"16.61","M11":"15.76","M12":"16.03","M28":"15.11","M29":"15.60","M30":"14.75","M53":"13.22","M54":"13.55","M55":"14.59","M9":"14.87","M35":"15.04","M36":"14.22","M37":"14.84","M38":"14.75","M39":"15.21","M62":"15.49","M63":"15.14","M64":"14.38","M65":"15.16","M66":"15.40"},{"Metabolite":"Phosphoenolpyruvic acid","M10":"14.39","M11":"","M12":"13.00","M28":"13.96","M29":"14.23","M30":"13.23","M53":"14.13","M54":"13.51","M55":"13.31","M9":"12.74","M35":"","M36":"","M37":"14.15","M38":"","M39":"14.87","M62":"12.57","M63":"13.85","M64":"15.58","M65":"13.65","M66":"13.16"},{"Metabolite":"Hypotaurine","M10":"16.64","M11":"16.23","M12":"17.82","M28":"16.00","M29":"16.59","M30":"16.62","M53":"15.60","M54":"16.99","M55":"17.00","M9":"16.74","M35":"16.16","M36":"16.30","M37":"17.76","M38":"17.57","M39":"17.63","M62":"16.51","M63":"17.39","M64":"","M65":"16.82","M66":"16.60"},{"Metabolite":"Glutamic acid","M10":"17.42","M11":"17.82","M12":"17.85","M28":"17.20","M29":"17.13","M30":"17.61","M53":"18.00","M54":"19.32","M55":"19.66","M9":"16.96","M35":"18.07","M36":"17.93","M37":"18.51","M38":"17.03","M39":"18.62","M62":"19.86","M63":"19.68","M64":"19.72","M65":"20.19","M66":"19.86"},{"Metabolite":"Phenylalanine","M10":"16.97","M11":"15.89","M12":"15.77","M28":"15.66","M29":"15.23","M30":"15.74","M53":"15.57","M54":"15.85","M55":"15.82","M9":"15.61","M35":"15.82","M36":"14.39","M37":"15.16","M38":"15.77","M39":"16.03","M62":"16.49","M63":"16.04","M64":"17.46","M65":"16.55","M66":"16.50"},{"Metabolite":"N-Acetylaspartic 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"Metabolites":[{"Metabolite":"2-Hydroxypyridine","CAS":"0142-08-05","Retention Time":"6.4598","Reverse":"97.6","SimPeak":"9"},{"Metabolite":"Pyruvic acid","CAS":"127-17-3","Retention Time":"6.6255","Reverse":"95.1","SimPeak":"11"},{"Metabolite":"Lactic acid","CAS":"79-33-4","Retention Time":"6.791","Reverse":"98.2","SimPeak":"15"},{"Metabolite":"Alanine","CAS":"56-41-7","Retention Time":"7.4341","Reverse":"98","SimPeak":"19"},{"Metabolite":"beta-Hydroxybutyric acid","CAS":"150-83-4","Retention Time":"8.2805","Reverse":"81.3","SimPeak":"28"},{"Metabolite":"O-Methylphosphate","CAS":"812-00-0","Retention Time":"8.566","Reverse":"78.9","SimPeak":"30"},{"Metabolite":"Dehydroalanine (possibly from cysteine)","CAS":"52-90-4","Retention Time":"8.8168","Reverse":"91.3","SimPeak":"33"},{"Metabolite":"Valine","CAS":"72-18-4","Retention Time":"9.1038","Reverse":"95.8","SimPeak":"38"},{"Metabolite":"gamma-Hydroxybutyric acid","CAS":"502-85-2","Retention Time":"9.3937","Reverse":"78.2","SimPeak":"42"},{"Metabolite":"Urea","CAS":"57-13-6","Retention Time":"9.5251","Reverse":"98.8","SimPeak":"44"},{"Metabolite":"Benzoic acid","CAS":"65-85-0","Retention Time":"9.6276","Reverse":"95","SimPeak":"46"},{"Metabolite":"Ethanolamine","CAS":"141-43-5","Retention Time":"9.8592","Reverse":"75","SimPeak":"49"},{"Metabolite":"Phosphoric acid","CAS":"7664-38-2","Retention Time":"9.8939","Reverse":"97.7","SimPeak":"50"},{"Metabolite":"Glycerol","CAS":"56-81-5","Retention Time":"9.9159","Reverse":"79.7","SimPeak":"51"},{"Metabolite":"Isoleucine","CAS":"443-79-8","Retention Time":"10.2133","Reverse":"88.1","SimPeak":"55"},{"Metabolite":"Proline","CAS":"147-85-3","Retention Time":"10.2897","Reverse":"85.1","SimPeak":"57"},{"Metabolite":"Glycine","CAS":"56-40-6","Retention Time":"10.4032","Reverse":"99","SimPeak":"59"},{"Metabolite":"Succinic acid","CAS":"110-15-6","Retention Time":"10.4924","Reverse":"90","SimPeak":"60"},{"Metabolite":"Fumaric acid","CAS":"110-17-8","Retention Time":"10.9967","Reverse":"95.5","SimPeak":"63"},{"Metabolite":"Serine","CAS":"56-45-1","Retention Time":"11.1137","Reverse":"96.9","SimPeak":"64"},{"Metabolite":"Threonine","CAS":"72-19-5","Retention Time":"11.4594","Reverse":"96.5","SimPeak":"66"},{"Metabolite":"beta-Alanine","CAS":"107-95-9","Retention Time":"12.044","Reverse":"92","SimPeak":"69"},{"Metabolite":"Aminomalonic acid","CAS":"1068-84-4","Retention Time":"12.5555","Reverse":"59.1","SimPeak":"74"},{"Metabolite":"Malic acid","CAS":"617-48-1","Retention Time":"12.7785","Reverse":"96.4","SimPeak":"76"},{"Metabolite":"Mandelic acid","CAS":"90-64-2","Retention Time":"12.8206","Reverse":"81.7","SimPeak":"77"},{"Metabolite":"Nicotinamide","CAS":"98-92-0","Retention Time":"12.821","Reverse":"86.9","SimPeak":"78"},{"Metabolite":"Aspartic acid","CAS":"56-84-8","Retention Time":"13.1915","Reverse":"85.4","SimPeak":"81"},{"Metabolite":"Methionine","CAS":"63-68-3","Retention Time":"13.1978","Reverse":"79.3","SimPeak":"82"},{"Metabolite":"Hydroxyprolines","CAS":"51-35-4","Retention Time":"13.2775","Reverse":"95.6","SimPeak":"84"},{"Metabolite":"Creatinine","CAS":"60-27-5","Retention Time":"13.642","Reverse":"96.4","SimPeak":"89"},{"Metabolite":"2-Hydroxyglutaric acid","CAS":"13095-48-2","Retention Time":"13.8534","Reverse":"92.2","SimPeak":"90"},{"Metabolite":"Phosphoenolpyruvic acid","CAS":"0138-08-09","Retention Time":"14.1244","Reverse":"73","SimPeak":"92"},{"Metabolite":"Hypotaurine","CAS":"300-84-5","Retention Time":"14.2006","Reverse":"90.4","SimPeak":"94"},{"Metabolite":"Glutamic acid","CAS":"56-86-0","Retention Time":"14.3985","Reverse":"97.4","SimPeak":"95"},{"Metabolite":"Phenylalanine","CAS":"63-91-2","Retention Time":"14.5151","Reverse":"94.9","SimPeak":"96"},{"Metabolite":"N-Acetylaspartic acid","CAS":"997-55-7","Retention Time":"14.8164","Reverse":"72.8","SimPeak":"99"},{"Metabolite":"Pyrophosphate","CAS":"2466-09-03","Retention Time":"14.8482","Reverse":"97.8","SimPeak":"100"},{"Metabolite":"Taurine","CAS":"107-35-7","Retention Time":"14.999","Reverse":"99","SimPeak":"103"},{"Metabolite":"2-Aminoadipic acid","CAS":"542-32-5","Retention Time":"15.4525","Reverse":"84.4","SimPeak":"109"},{"Metabolite":"Pentitols","CAS":"488-82-4","Retention Time":"15.5315","Reverse":"76.4","SimPeak":"110"},{"Metabolite":"Dihydroxyacetone phosphate","CAS":"62147-49-3","Retention Time":"15.7737","Reverse":"71.8","SimPeak":"111"},{"Metabolite":"Glycerol 1-phosphate","CAS":"34363-28-5","Retention Time":"15.983","Reverse":"98.8","SimPeak":"114"},{"Metabolite":"Glutamine","CAS":"56-85-9","Retention Time":"16.1448","Reverse":"90.4","SimPeak":"116"},{"Metabolite":"2-Phosphoglyceric acid","CAS":"70195-25-4","Retention Time":"16.1656","Reverse":"69.8","SimPeak":"117"},{"Metabolite":"O-Phosphocolamine","CAS":"1071-23-4","Retention Time":"16.2394","Reverse":"85.3","SimPeak":"118"},{"Metabolite":"3-Phosphoglyceric acid","CAS":"0820-11-1","Retention Time":"16.4685","Reverse":"94.3","SimPeak":"120"},{"Metabolite":"Hypoxanthine","CAS":"68-94-0","Retention Time":"16.5299","Reverse":"82.8","SimPeak":"121"},{"Metabolite":"Citric acid/isocitric acid","CAS":"5949-29-1","Retention Time":"16.6159","Reverse":"95.3","SimPeak":"122"},{"Metabolite":"Ornithine","CAS":"70-26-8","Retention Time":"16.6374","Reverse":"80.4","SimPeak":"123"},{"Metabolite":"Dehydroascorbic acid","CAS":"490-83-5","Retention Time":"16.94","Reverse":"90.6","SimPeak":"127"},{"Metabolite":"Myristic acid or Pentadecanol","CAS":"544-63-8","Retention Time":"16.9875","Reverse":"95.4","SimPeak":"128"},{"Metabolite":"Fructose or similar ketohexose","CAS":"57-48-7","Retention Time":"17.2195","Reverse":"84","SimPeak":"131"},{"Metabolite":"Adenine","CAS":"73-24-5","Retention Time":"17.192","Reverse":"87.6","SimPeak":"132"},{"Metabolite":"Glucose and other aldohexoses","CAS":"50-99-7","Retention Time":"17.4407","Reverse":"98.8","SimPeak":"137"},{"Metabolite":"Lysine","CAS":"56-87-1","Retention Time":"17.7248","Reverse":"97.1","SimPeak":"141"},{"Metabolite":"Hexitols","CAS":"50-70-4","Retention Time":"17.8162","Reverse":"84.4","SimPeak":"142"},{"Metabolite":"Hexuronic acid","CAS":"14982-50-4","Retention Time":"17.8353","Reverse":"78.7","SimPeak":"145"},{"Metabolite":"Tyrosine","CAS":"60-18-4","Retention Time":"17.8956","Reverse":"95.5","SimPeak":"146"},{"Metabolite":"Pentadecanoic acid/Hexadecanol","CAS":"1002-84-2","Retention Time":"17.9985","Reverse":"87","SimPeak":"148"},{"Metabolite":"Ononitol or similar methoxyinositol","CAS":"6090-97-7","Retention Time":"18.0521","Reverse":"63.4","SimPeak":"149"},{"Metabolite":"Pantothenic acid","CAS":"0137-08-06","Retention Time":"18.3986","Reverse":"72.9","SimPeak":"153"},{"Metabolite":"Palmitoleic acid","CAS":"373-49-9","Retention Time":"18.7562","Reverse":"77","SimPeak":"154"},{"Metabolite":"Palmitic acid","CAS":"57-10-3","Retention Time":"18.9683","Reverse":"98","SimPeak":"157"},{"Metabolite":"Myoinositol","CAS":"87-89-8","Retention Time":"19.3843","Reverse":"95.2","SimPeak":"159"},{"Metabolite":"Uric acid","CAS":"69-93-2","Retention Time":"19.4218","Reverse":"82.8","SimPeak":"160"},{"Metabolite":"Ketopentose-5-phosphate","CAS":"60802-29-1","Retention Time":"19.4779","Reverse":"75.3","SimPeak":"161"},{"Metabolite":"Heptadecanoic acid/Octadecanol","CAS":"0506-12-7","Retention Time":"19.8973","Reverse":"89.4","SimPeak":"164"},{"Metabolite":"Glutathione (reduced)","CAS":"70-18-8","Retention Time":"20.0757","Reverse":"87.7","SimPeak":"166"},{"Metabolite":"Linoleic acid","CAS":"60-33-3","Retention Time":"20.5077","Reverse":"80","SimPeak":"169"},{"Metabolite":"Tryptophan","CAS":"73-22-3","Retention Time":"20.5357","Reverse":"83.2","SimPeak":"170"},{"Metabolite":"Oleic acid","CAS":"112-80-1","Retention Time":"20.5592","Reverse":"95","SimPeak":"171"},{"Metabolite":"Stearic acid","CAS":"57-11-4","Retention Time":"20.7888","Reverse":"96.4","SimPeak":"173"},{"Metabolite":"Fructose-6-phosphate","CAS":"643-13-0","Retention Time":"21.3031","Reverse":"81.4","SimPeak":"174"},{"Metabolite":"Glucose-6-phosphate","CAS":"56-73-5","Retention Time":"21.3924","Reverse":"98.2","SimPeak":"175"},{"Metabolite":"Arachidonic acid (also Eicosapentaenoic acid)","CAS":"506-32-1","Retention Time":"21.8775","Reverse":"76.9","SimPeak":"178"},{"Metabolite":"Myoinositol-2-phosphate","CAS":"103529-92-6","Retention Time":"22.2273","Reverse":"73","SimPeak":"179"},{"Metabolite":"Arachidic acid/ 1-Heneicosanol","CAS":"506-30-9","Retention Time":"22.4642","Reverse":"76.6","SimPeak":"180"},{"Metabolite":"beta-Monopalmitin","CAS":"23470-00-0","Retention Time":"23.3322","Reverse":"89","SimPeak":"182"},{"Metabolite":"Docosahexaenoic acid","CAS":"6217-54-5","Retention Time":"23.4072","Reverse":"98","SimPeak":"183"},{"Metabolite":"Adenosine/Inosine","CAS":"58-61-7","Retention Time":"23.4721","Reverse":"74.6","SimPeak":"184"},{"Metabolite":"alpha-Monopalmitin","CAS":"542-44-9","Retention Time":"23.5968","Reverse":"98.3","SimPeak":"185"},{"Metabolite":"Sucrose and similar disaccharides","CAS":"57-50-1","Retention Time":"23.9669","Reverse":"72.4","SimPeak":"187"},{"Metabolite":"Fructose 1,6-bisphosphate","CAS":"488-69-7","Retention Time":"24.4949","Reverse":"75","SimPeak":"188"},{"Metabolite":"Maltose or similar disaccharide","CAS":"69-79-4","Retention Time":"24.7387","Reverse":"82.2","SimPeak":"189"},{"Metabolite":"beta-Monostearin","CAS":"31566-31-1","Retention Time":"24.7783","Reverse":"93.9","SimPeak":"190"},{"Metabolite":"alpha-Monostearin","CAS":"123-94-4","Retention Time":"25.0394","Reverse":"99","SimPeak":"192"},{"Metabolite":"Squalene","CAS":"0111-02-04","Retention Time":"25.3599","Reverse":"65.7","SimPeak":"193"},{"Metabolite":"Inosine 5'-monophosphate","CAS":"131-99-7","Retention Time":"26.4791","Reverse":"97.4","SimPeak":"196"},{"Metabolite":"Adenosine-5-monophosphate","CAS":"61-19-8","Retention Time":"26.9745","Reverse":"90.5","SimPeak":"197"},{"Metabolite":"alpha-Tocopherol","CAS":"10191-41-0","Retention Time":"27.5482","Reverse":"79.9","SimPeak":"198"},{"Metabolite":"Cholesterol","CAS":"57-88-5","Retention Time":"27.7068","Reverse":"95.4","SimPeak":"200"},{"Metabolite":"Campesterol","CAS":"474-62-4","Retention Time":"28.4394","Reverse":"80.8","SimPeak":"201"},{"Metabolite":"Trisaccharide","CAS":"1109-28-0","Retention Time":"30.7688","Reverse":"83.3","SimPeak":"202"}]
}

}