{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000896","ANALYSIS_ID":"AN001458","VERSION":"1","CREATED_ON":"November 9, 2017, 3:55 pm"},

"PROJECT":{"PROJECT_TITLE":"Analysis of the effects of Tyrosine Kinase Inhibitors Sunitinib and Erlotinib on Heart, Muscle, Liver, and Serum Metabolism In Vivo using Non-Targeted Metabolomics Analysis","PROJECT_TYPE":"GC-MS non targeted analysis","PROJECT_SUMMARY":"Non targeted metabolomic analysis on samples from rats expressing human amylin.","INSTITUTE":"University of North Carolina","DEPARTMENT":"McAllister heart Institute, Department of Pathology & Laboratory Medicine","LABORATORY":"Multiple Centers","LAST_NAME":"Willis","FIRST_NAME":"Monte","ADDRESS":"111 Mason Farm road, Chapel Hill, North Carolina, 27599-7126, USA","EMAIL":"monte_willis@med.unc.edu","PHONE":"919-360-7599","FUNDING_SOURCE":"NIH, Fondation Leducq"},

"STUDY":{"STUDY_TITLE":"Analysis of the effects of Tyrosine Kinase Inhibitors Sunitinib and Erlotinib on Muscle Metabolism In Vivo","STUDY_SUMMARY":"Background.More than 90 tyrosine kinases have been implicated in the pathogenesis of malignant transformation and tumor angiogenesis. Tyrosine kinase inhibitors (TKIs) have emerged as effective therapies in treating cancer by exploiting this kinase dependency. The tyrosine kinase inhibitor erlotinib targets epidermal growth factor receptor (EGFR), whereas sunitinib targets primarily vascular endothelial growth factor receptor (VEGRF) and platelet-derived growth factor receptor (PDGFR). TKIs impact the function of non-malignant cells had have on- and off-target toxicities, including cardiotoxicities. Most of the reports of sunitinib have identified cardiotoxic effects, whereas erlotinib was less often found to have these effects. We hypothesized that the deleterious effects of TKIs were related to their impact on cardiac metabolism. Methods. C57BL/6 mice (10/group) were treated with therapeutic doses of sunitinib (40 mg/kg), erlotinib (50 mg/kg), or vehicle daily for 2 weeks. Echocardiographic assessment of the heart in vivo identified significant systolic dysfunction consistent with cardiotoxicity compared to vehicle treated controls. Heart, skeletal muscle, liver, and serum were flash frozen and prepped for non-targeted GC-MS metabolomics analysis. Results. Compared to vehicle treated controls, sunitinib treated mice had significant decreases insystolic function, whereas erlotinib treated mice did not. Non-Targeted metabolomics analysis of heart identified identified significant decreases in Docosahexaenoic acid (DHA), Arachidonic Acid/Eicosapentaenoic acid (EPA), O-Phosphocolamine, and 6-Hydroxynicotinic acid after sunitinib treatment. DHA was significantly decreased in skeletal muscle (quadriceps femoris), with elevations in cholesterol were identified in liver and elevated ethanol amine in serum. In contrast, erlotinib affected only one metabolite elevated (spermidine significantly increased).Conclusions.Mice treated with sunitinib had exhibited systolic dysfunction within two weeks, with significantly lower heart and skeletal muscle levels of long chain omega-3 fatty acids docosahexaenoic acid (DHA), arachidonic acid (AA)/eicosapentaenoic acid (EPA) and increased serum O-Phosphocholine phospholipid. This is the first link between sunitinib-induced cardiotoxicity and depletion in the polyunsaturated fatty acids (PUFAs) and inflammatory mediators DHA and AA/EPA in the heart, possibly by affecting mitochondria function where they have vital roles on calcium channels.","INSTITUTE":"University of North Carolina","DEPARTMENT":"McAllister heart Institute, Department of Internal medicine","LABORATORY":"Multiple Centers","LAST_NAME":"Willis","FIRST_NAME":"Monte","ADDRESS":"111 Mason Farm road, Chapel Hill, North Carolina, 27599-7126, USA","EMAIL":"monte_willis@med.unc.edu","PHONE":"919-360-7599","STUDY_COMMENTS":"Cardiac tissue, Gastrocnemius Muscle, Liver, and Serum"},

"SUBJECT":{"SUBJECT_TYPE":"Animal","SUBJECT_SPECIES":"Mus musculus","TAXONOMY_ID":"10090"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"M1",
"Factors":{"Treatment":"PBS Ctl"}
},
{
"Subject ID":"-",
"Sample ID":"M2",
"Factors":{"Treatment":"PBS Ctl"}
},
{
"Subject ID":"-",
"Sample ID":"M3",
"Factors":{"Treatment":"PBS Ctl"}
},
{
"Subject ID":"-",
"Sample ID":"M4",
"Factors":{"Treatment":"PBS Ctl"}
},
{
"Subject ID":"-",
"Sample ID":"M5",
"Factors":{"Treatment":"PBS Ctl"}
},
{
"Subject ID":"-",
"Sample ID":"M31",
"Factors":{"Treatment":"PBS Ctl"}
},
{
"Subject ID":"-",
"Sample ID":"M32",
"Factors":{"Treatment":"PBS Ctl"}
},
{
"Subject ID":"-",
"Sample ID":"M33",
"Factors":{"Treatment":"PBS Ctl"}
},
{
"Subject ID":"-",
"Sample ID":"M34",
"Factors":{"Treatment":"PBS Ctl"}
},
{
"Subject ID":"-",
"Sample ID":"M35",
"Factors":{"Treatment":"PBS Ctl"}
},
{
"Subject ID":"-",
"Sample ID":"M16",
"Factors":{"Treatment":"40mg/kg Sun"}
},
{
"Subject ID":"-",
"Sample ID":"M17",
"Factors":{"Treatment":"40mg/kg Sun"}
},
{
"Subject ID":"-",
"Sample ID":"M18",
"Factors":{"Treatment":"40mg/kg Sun"}
},
{
"Subject ID":"-",
"Sample ID":"M19",
"Factors":{"Treatment":"40mg/kg Sun"}
},
{
"Subject ID":"-",
"Sample ID":"M20",
"Factors":{"Treatment":"40mg/kg Sun"}
},
{
"Subject ID":"-",
"Sample ID":"M36",
"Factors":{"Treatment":"40mg/kg Sun"}
},
{
"Subject ID":"-",
"Sample ID":"M37",
"Factors":{"Treatment":"40mg/kg Sun"}
},
{
"Subject ID":"-",
"Sample ID":"M38",
"Factors":{"Treatment":"40mg/kg Sun"}
},
{
"Subject ID":"-",
"Sample ID":"M39",
"Factors":{"Treatment":"40mg/kg Sun"}
},
{
"Subject ID":"-",
"Sample ID":"M40",
"Factors":{"Treatment":"40mg/kg Sun"}
},
{
"Subject ID":"-",
"Sample ID":"M26",
"Factors":{"Treatment":"50mg/kg Erl"}
},
{
"Subject ID":"-",
"Sample ID":"M27",
"Factors":{"Treatment":"50mg/kg Erl"}
},
{
"Subject ID":"-",
"Sample ID":"M28",
"Factors":{"Treatment":"50mg/kg Erl"}
},
{
"Subject ID":"-",
"Sample ID":"M29",
"Factors":{"Treatment":"50mg/kg Erl"}
},
{
"Subject ID":"-",
"Sample ID":"M30",
"Factors":{"Treatment":"50mg/kg Erl"}
},
{
"Subject ID":"-",
"Sample ID":"M46",
"Factors":{"Treatment":"50mg/kg Erl"}
},
{
"Subject ID":"-",
"Sample ID":"M47",
"Factors":{"Treatment":"50mg/kg Erl"}
},
{
"Subject ID":"-",
"Sample ID":"M48",
"Factors":{"Treatment":"50mg/kg Erl"}
},
{
"Subject ID":"-",
"Sample ID":"M49",
"Factors":{"Treatment":"50mg/kg Erl"}
},
{
"Subject ID":"-",
"Sample ID":"M50",
"Factors":{"Treatment":"50mg/kg Erl"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Skeletal muscle tissue was harvested and immediately flash frozen in a cryo tube in iquid nitrogen. Skeletal muscle tissue was harvested and immediately flash frozen in a cryo tube in iquid nitrogen."},

"TREATMENT":{"TREATMENT_SUMMARY":"Fraction of muscle 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 ~20 s and placed on dry ice/stored at - 80C. Fraction of muscle 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 ~20 s and placed on dry ice/stored at - 80C."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Fraction of muscle 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 ~20 s and placed on dry ice/stored at - 80C. Fraction of muscle 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 ~20 s and placed on dry ice/stored at - 80C. 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. 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, 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":"Peak values (Log transformed)",

"Data":[{"Metabolite":"1,5-Anhydroglucitol","M1":"20.12","M2":"19.28","M3":"19.16","M4":"20.81","M5":"20.45","M31":"19.8","M32":"20.83","M33":"19.52","M34":"20.15","M35":"20.4","M16":"20.03","M17":"19.71","M18":"19.9","M19":"19.75","M20":"19.12","M36":"20.04","M37":"20.26","M38":"20.38","M39":"19.3","M40":"19.57","M26":"19.9","M27":"19.58","M28":"19.63","M29":"20.48","M30":"19.55","M46":"19.46","M47":"20.23","M48":"20.17","M49":"20.06","M50":"19.83"},{"Metabolite":"2-Aminoadipic acid","M1":"21.76","M2":"19.09","M3":"21.47","M4":"21.57","M5":"22.07","M31":"21.96","M32":"22.13","M33":"21.17","M34":"18.93","M35":"21.91","M16":"22.11","M17":"21.73","M18":"21.42","M19":"20.61","M20":"21.91","M36":"21.64","M37":"22.14","M38":"21.74","M39":"21.52","M40":"21.16","M26":"21.75","M27":"21.36","M28":"21.74","M29":"21.64","M30":"21.63","M46":"21.98","M47":"22.14","M48":"21.42","M49":"21.9","M50":"21.73"},{"Metabolite":"2-Hydroxypyridine","M1":"19.36","M2":"19.14","M3":"19","M4":"19.07","M5":"19.26","M31":"19.12","M32":"19.45","M33":"18.79","M34":"17.87","M35":"19.33","M16":"19.09","M17":"19.02","M18":"18.95","M19":"18.07","M20":"18.69","M36":"18.99","M37":"19.02","M38":"19.6","M39":"18.09","M40":"18.46","M26":"19.1","M27":"19.08","M28":"19.04","M29":"19.18","M30":"18.46","M46":"19","M47":"19.39","M48":"18.85","M49":"19.21","M50":"18.91"},{"Metabolite":"3-Aminoisobutyric acid/beta-Alanine","M1":"16.41","M2":"15.39","M3":"15.59","M4":"16.54","M5":"16.32","M31":"16.17","M32":"17.15","M33":"15.42","M34":"17.11","M35":"17.05","M16":"16.19","M17":"16.15","M18":"16.53","M19":"15.59","M20":"16.31","M36":"15.87","M37":"16.6","M38":"16.98","M39":"15.61","M40":"15.15","M26":"16.49","M27":"15.95","M28":"16.28","M29":"16.38","M30":"15.6","M46":"16.07","M47":"16.84","M48":"15.91","M49":"16.52","M50":"16.07"},{"Metabolite":"3-Phosphoglyceric acid","M1":"17.89","M2":"","M3":"17.29","M4":"16.37","M5":"16.16","M31":"17.79","M32":"16.81","M33":"16.86","M34":"14.72","M35":"18.18","M16":"17.04","M17":"16.07","M18":"17.63","M19":"","M20":"18.29","M36":"17.2","M37":"17.47","M38":"17.33","M39":"14.59","M40":"15.48","M26":"16.58","M27":"17.2","M28":"18.72","M29":"15.86","M30":"14.18","M46":"16.79","M47":"17.64","M48":"17.58","M49":"17.1","M50":"16.48"},{"Metabolite":"5'-Deoxy-5'-(methylthio) adenosine","M1":"","M2":"15.74","M3":"","M4":"","M5":"","M31":"14.12","M32":"15.11","M33":"","M34":"14.85","M35":"14.93","M16":"","M17":"13.61","M18":"","M19":"","M20":"","M36":"","M37":"","M38":"14.33","M39":"","M40":"","M26":"","M27":"","M28":"","M29":"15.57","M30":"","M46":"","M47":"15.23","M48":"13.79","M49":"","M50":""},{"Metabolite":"6-Hydroxynicotinic acid","M1":"13.09","M2":"","M3":"14.23","M4":"","M5":"","M31":"16.52","M32":"16.25","M33":"13.18","M34":"15.08","M35":"14.55","M16":"","M17":"","M18":"","M19":"13.59","M20":"","M36":"13.7","M37":"","M38":"13.24","M39":"13.31","M40":"14.55","M26":"","M27":"12.83","M28":"","M29":"14.87","M30":"13.68","M46":"15.46","M47":"","M48":"14.86","M49":"14.95","M50":""},{"Metabolite":"Acetoacetate/2-Aminoisobutanoic acid","M1":"","M2":"","M3":"16.62","M4":"","M5":"","M31":"","M32":"16.92","M33":"","M34":"17.28","M35":"","M16":"16.57","M17":"","M18":"","M19":"","M20":"","M36":"","M37":"","M38":"","M39":"","M40":"","M26":"","M27":"","M28":"","M29":"","M30":"","M46":"16.53","M47":"","M48":"","M49":"","M50":"16.02"},{"Metabolite":"Adenine","M1":"18.4","M2":"15.27","M3":"17.59","M4":"18","M5":"18.44","M31":"19.07","M32":"17.74","M33":"17.39","M34":"15.92","M35":"18.38","M16":"18.71","M17":"17.29","M18":"17.84","M19":"15.9","M20":"17.28","M36":"18.34","M37":"17.42","M38":"18.44","M39":"","M40":"17.63","M26":"17.91","M27":"18.45","M28":"18.39","M29":"18.06","M30":"16.94","M46":"17.35","M47":"18.51","M48":"17.63","M49":"17.72","M50":"17.82"},{"Metabolite":"Adenosine-5-monophosphate","M1":"","M2":"","M3":"20.09","M4":"","M5":"","M31":"21.15","M32":"21.06","M33":"20.72","M34":"17.55","M35":"22.68","M16":"18.78","M17":"","M18":"19.85","M19":"","M20":"19.59","M36":"20.13","M37":"20.34","M38":"19.24","M39":"","M40":"17.08","M26":"19.6","M27":"","M28":"20.32","M29":"19.75","M30":"","M46":"17.73","M47":"20.93","M48":"21.78","M49":"21.74","M50":"21.2"},{"Metabolite":"Adenosine/Inosine","M1":"16.35","M2":"16.2","M3":"15.67","M4":"15.08","M5":"16.36","M31":"17.09","M32":"16.37","M33":"16.05","M34":"17.19","M35":"16.35","M16":"15.88","M17":"15.2","M18":"15.59","M19":"15.2","M20":"16.67","M36":"16.22","M37":"15.03","M38":"16.03","M39":"13.38","M40":"16.21","M26":"16.34","M27":"15.26","M28":"15.54","M29":"17.56","M30":"16.22","M46":"16.38","M47":"15.66","M48":"17.44","M49":"15.88","M50":"15.82"},{"Metabolite":"Alanine","M1":"21.4","M2":"","M3":"19.19","M4":"21.36","M5":"21.57","M31":"21.07","M32":"22.48","M33":"20.89","M34":"19.98","M35":"21.61","M16":"20.74","M17":"21.25","M18":"21.23","M19":"20.83","M20":"21.17","M36":"21.21","M37":"21.35","M38":"22.24","M39":"20.51","M40":"18.34","M26":"21.21","M27":"21.46","M28":"21.16","M29":"21.46","M30":"18.94","M46":"19.74","M47":"22.01","M48":"20.71","M49":"21.66","M50":"20.75"},{"Metabolite":"Aldopentoses","M1":"","M2":"","M3":"","M4":"","M5":"","M31":"","M32":"","M33":"","M34":"","M35":"","M16":"15.29","M17":"","M18":"","M19":"","M20":"","M36":"","M37":"","M38":"","M39":"","M40":"13.8","M26":"","M27":"","M28":"","M29":"","M30":"14.51","M46":"14.8","M47":"","M48":"","M49":"","M50":""},{"Metabolite":"alpha Ketoglutaric acid","M1":"","M2":"","M3":"","M4":"","M5":"15.82","M31":"","M32":"","M33":"","M34":"","M35":"15.03","M16":"","M17":"","M18":"","M19":"","M20":"","M36":"","M37":"","M38":"","M39":"12.08","M40":"","M26":"13.07","M27":"","M28":"","M29":"","M30":"","M46":"","M47":"","M48":"","M49":"","M50":""},{"Metabolite":"alpha-Monopalmitin","M1":"25.01","M2":"24.52","M3":"24.76","M4":"24.77","M5":"25","M31":"24.93","M32":"25.9","M33":"24.66","M34":"24.25","M35":"24.92","M16":"25.19","M17":"24.85","M18":"24.84","M19":"24.19","M20":"24.59","M36":"24.81","M37":"25.09","M38":"25.47","M39":"24.54","M40":"24.67","M26":"24.72","M27":"24.91","M28":"25.28","M29":"25.19","M30":"24.72","M46":"25.21","M47":"25.24","M48":"24.77","M49":"24.69","M50":"24.95"},{"Metabolite":"alpha-Monostearin","M1":"27.25","M2":"26.83","M3":"26.99","M4":"27.17","M5":"26.34","M31":"27.15","M32":"27.44","M33":"26.9","M34":"26.89","M35":"27.16","M16":"26.44","M17":"27.19","M18":"27.15","M19":"26.77","M20":"27.09","M36":"27.16","M37":"26.32","M38":"27.47","M39":"26.95","M40":"26.86","M26":"27.16","M27":"27.35","M28":"26.64","M29":"26.64","M30":"27.09","M46":"26.63","M47":"27.39","M48":"27.03","M49":"27.08","M50":"27.1"},{"Metabolite":"alpha-Tocopherol","M1":"14.23","M2":"","M3":"13.54","M4":"15.48","M5":"","M31":"14.85","M32":"14.66","M33":"","M34":"","M35":"","M16":"","M17":"13.95","M18":"13.83","M19":"","M20":"15.46","M36":"13.77","M37":"","M38":"14.43","M39":"","M40":"14.12","M26":"13.77","M27":"13.64","M28":"14.64","M29":"14.23","M30":"13.85","M46":"","M47":"13.4","M48":"14.26","M49":"12.83","M50":"12.87"},{"Metabolite":"Aminomalonic acid","M1":"18.99","M2":"","M3":"18.1","M4":"19.49","M5":"18.99","M31":"19.47","M32":"20.14","M33":"18.11","M34":"","M35":"19.64","M16":"18.45","M17":"17.99","M18":"18.34","M19":"17.76","M20":"19.02","M36":"19.58","M37":"18","M38":"20.19","M39":"18.5","M40":"","M26":"18.57","M27":"17.96","M28":"18.86","M29":"18.96","M30":"18.38","M46":"18.43","M47":"19.38","M48":"19.35","M49":"19.61","M50":"17.68"},{"Metabolite":"Arachidic acid/ 1-Heneicosanol","M1":"18.53","M2":"","M3":"18.83","M4":"17.58","M5":"18.44","M31":"18.15","M32":"18.88","M33":"17.9","M34":"16.19","M35":"18.61","M16":"18.36","M17":"18.28","M18":"18.23","M19":"17.29","M20":"17.97","M36":"18.46","M37":"19.18","M38":"18.2","M39":"18.14","M40":"18.04","M26":"18.37","M27":"17.2","M28":"18.58","M29":"17.01","M30":"18.31","M46":"18.65","M47":"18.77","M48":"17.59","M49":"18.24","M50":"18.81"},{"Metabolite":"Arachidonic acid (also Eicosapentaenoic acid)","M1":"15.68","M2":"19.34","M3":"19.76","M4":"16.13","M5":"17.26","M31":"19.2","M32":"18.52","M33":"18.18","M34":"20.19","M35":"17.53","M16":"18.64","M17":"16.29","M18":"17.02","M19":"18.55","M20":"17.93","M36":"16.89","M37":"16.9","M38":"17.39","M39":"16.42","M40":"18.6","M26":"16.86","M27":"17.16","M28":"17.13","M29":"19.65","M30":"17.85","M46":"19.83","M47":"17.75","M48":"18.76","M49":"18.5","M50":"16.98"},{"Metabolite":"Ascorbic acid/Isoascorbic 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hydrocarbon","CAS":"","Fiehn_reten_index":"2221.22"},{"Metabolite":"Campesterol","CAS":"474-62-4","Fiehn_reten_index":"2924.20"},{"Metabolite":"Carnitine","CAS":"541-15-1","Fiehn_reten_index":"1390.18"},{"Metabolite":"Carnosine","CAS":"305-84-0","Fiehn_reten_index":"2407.41"},{"Metabolite":"Cholesterol","CAS":"57-88-5","Fiehn_reten_index":"2819.56"},{"Metabolite":"Citric acid/isocitric acid","CAS":"5949-29-1","Fiehn_reten_index":"1478.35"},{"Metabolite":"Creatinine","CAS":"60-27-5","Fiehn_reten_index":"1214.42"},{"Metabolite":"Decanoic acid","CAS":"334-48-5","Fiehn_reten_index":"1119.78"},{"Metabolite":"Dehydroalanine (possibly from cysteine)","CAS":"52-90-4","Fiehn_reten_index":"871.25"},{"Metabolite":"Dehydroascorbic acid (possibly alpha-ketoglutarate)","CAS":"490-83-5","Fiehn_reten_index":"1510.21"},{"Metabolite":"deuterated Myristic Acid (RTL std)","CAS":"","Fiehn_reten_index":"1496.50"},{"Metabolite":"Dihydroxyacetone phosphate","CAS":"62147-49-3","Fiehn_reten_index":"1402.12"},{"Metabolite":"Disaccharide","CAS":"6138-23-4","Fiehn_reten_index":"2396.23"},{"Metabolite":"Docosahexaenoic acid","CAS":"6217-54-5","Fiehn_reten_index":"2238.40"},{"Metabolite":"Docosanoic acid","CAS":"112-85-6","Fiehn_reten_index":"2315.77"},{"Metabolite":"Erythritol/Theitol","CAS":"149-32-6","Fiehn_reten_index":"1160.82"},{"Metabolite":"Ethanolamine","CAS":"141-43-5","Fiehn_reten_index":"933.47"},{"Metabolite":"Fructose or similar ketohexose","CAS":"57-48-7","Fiehn_reten_index":"1528.78"},{"Metabolite":"Fructose-6-phosphate","CAS":"643-13-0","Fiehn_reten_index":"1970.49"},{"Metabolite":"Fumaric acid","CAS":"110-17-8","Fiehn_reten_index":"1013.16"},{"Metabolite":"gamma-Hydroxybutyric acid","CAS":"502-85-2","Fiehn_reten_index":"906.49"},{"Metabolite":"gamma-Tocopherol","CAS":"54-28-4","Fiehn_reten_index":"2662.97"},{"Metabolite":"Glucose and other aldohexoses","CAS":"50-99-7","Fiehn_reten_index":"1555.32"},{"Metabolite":"Glucose-6-phosphate or similar","CAS":"3672-15-9","Fiehn_reten_index":"1983.39"},{"Metabolite":"Glutamic acid","CAS":"56-86-0","Fiehn_reten_index":"1278.12"},{"Metabolite":"Glutamine","CAS":"56-85-9","Fiehn_reten_index":"1436.09"},{"Metabolite":"Glutathione (reduced)","CAS":"70-18-8","Fiehn_reten_index":"1842.73"},{"Metabolite":"Glycerol","CAS":"56-81-5","Fiehn_reten_index":"937.71"},{"Metabolite":"Glycerol 1-phosphate","CAS":"34363-28-5","Fiehn_reten_index":"1418.77"},{"Metabolite":"Glycine","CAS":"56-40-6","Fiehn_reten_index":"970.74"},{"Metabolite":"Glyoxylic acid","CAS":"563-96-2","Fiehn_reten_index":"717.13"},{"Metabolite":"Gly-Pro","CAS":"704-15-4","Fiehn_reten_index":"1626.57"},{"Metabolite":"Heptadecanoic acid/Octadecanol","CAS":"506-12-7","Fiehn_reten_index":"1820.50"},{"Metabolite":"Hexanoic acid (and/or Glycolic acid)","CAS":"142-62-1","Fiehn_reten_index":"773.35"},{"Metabolite":"Hexitols","CAS":"50-70-4","Fiehn_reten_index":"1594.78"},{"Metabolite":"Homoserine","CAS":"672-15-1","Fiehn_reten_index":"1326.85"},{"Metabolite":"Hydroxyprolines","CAS":"618-27-9","Fiehn_reten_index":"1134.08"},{"Metabolite":"Hypotaurine","CAS":"300-84-5","Fiehn_reten_index":"1261.16"},{"Metabolite":"Hypoxanthine","CAS":"68-94-0","Fiehn_reten_index":"1475.02"},{"Metabolite":"Inosine 5'-monophosphate","CAS":"131-99-7","Fiehn_reten_index":"2646.10"},{"Metabolite":"Inosine/Adenosine","CAS":"58-63-9","Fiehn_reten_index":"2242.12"},{"Metabolite":"Isoleucine/Leucine","CAS":"443-79-8","Fiehn_reten_index":"957.78"},{"Metabolite":"Lactic acid","CAS":"79-33-4","Fiehn_reten_index":"761.83"},{"Metabolite":"Lauric acid","CAS":"143-07-7","Fiehn_reten_index":"1316.53"},{"Metabolite":"Linoleic acid","CAS":"60-33-3","Fiehn_reten_index":"1890.00"},{"Metabolite":"Lysine","CAS":"56-87-1","Fiehn_reten_index":"1587.18"},{"Metabolite":"Malic acid","CAS":"617-48-1","Fiehn_reten_index":"1144.54"},{"Metabolite":"Malonic acid","CAS":"141-82-2","Fiehn_reten_index":"1060.06"},{"Metabolite":"Methionine","CAS":"63-68-3","Fiehn_reten_index":"1179.10"},{"Metabolite":"Methionine sulfoxide","CAS":"3226-65-1","Fiehn_reten_index":"1523.79"},{"Metabolite":"MSTFA artifact","CAS":"","Fiehn_reten_index":"996.38"},{"Metabolite":"Myoinositol","CAS":"87-89-8","Fiehn_reten_index":"1755.97"},{"Metabolite":"Myoinositol-2-phosphate","CAS":"103529-92-6","Fiehn_reten_index":"2081.60"},{"Metabolite":"Myristic acid or Pentadecanol","CAS":"629-76-5","Fiehn_reten_index":"1517.53"},{"Metabolite":"N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine","CAS":"100-61-8","Fiehn_reten_index":"849.30"},{"Metabolite":"Nonadecanoic acid","CAS":"646-30-0","Fiehn_reten_index":"2020.77"},{"Metabolite":"Nonanoic acid","CAS":"112-05-0","Fiehn_reten_index":"1024.82"},{"Metabolite":"Oleic acid","CAS":"112-80-1","Fiehn_reten_index":"1895.63"},{"Metabolite":"O-Methylphosphate","CAS":"812-00-0","Fiehn_reten_index":"854.22"},{"Metabolite":"O-Phosphocolamine","CAS":"1071-23-4","Fiehn_reten_index":"1443.42"},{"Metabolite":"Palmitic acid","CAS":"57-10-3","Fiehn_reten_index":"1719.93"},{"Metabolite":"Palmitoleic acid","CAS":"373-49-9","Fiehn_reten_index":"1699.65"},{"Metabolite":"Pantothenic acid","CAS":"137-08-6","Fiehn_reten_index":"1658.21"},{"Metabolite":"Pentadecanoic acid/Hexadecanol","CAS":"1002-84-2","Fiehn_reten_index":"1618.80"},{"Metabolite":"Pentitols","CAS":"488-82-4","Fiehn_reten_index":"1377.21"},{"Metabolite":"Phenol","CAS":"108-95-2","Fiehn_reten_index":"758.40"},{"Metabolite":"Phenylalanine","CAS":"63-91-2","Fiehn_reten_index":"1288.79"},{"Metabolite":"Phosphoenolpyruvic acid","CAS":"138-08-9","Fiehn_reten_index":"1255.73"},{"Metabolite":"Phosphoric acid","CAS":"7664-38-2","Fiehn_reten_index":"937.61"},{"Metabolite":"Proline","CAS":"147-85-3","Fiehn_reten_index":"964.18"},{"Metabolite":"Prunetin or similar isoflavone","CAS":"552-59-0","Fiehn_reten_index":"2540.39"},{"Metabolite":"Pseudouridine","CAS":"1445-07-4","Fiehn_reten_index":"2000.40"},{"Metabolite":"Pyrophosphate","CAS":"2466-09-3","Fiehn_reten_index":"1317.59"},{"Metabolite":"Pyrrole -2-carboxylic acid","CAS":"634-97-9","Fiehn_reten_index":"1044.98"},{"Metabolite":"Pyruvic acid","CAS":"127-17-3","Fiehn_reten_index":"758.85"},{"Metabolite":"Serine","CAS":"56-45-1","Fiehn_reten_index":"1019.30"},{"Metabolite":"Siloxanes_R1","CAS":"","Fiehn_reten_index":"740.41"},{"Metabolite":"Siloxanes_R2","CAS":"","Fiehn_reten_index":"814.61"},{"Metabolite":"Siloxanes_R3","CAS":"","Fiehn_reten_index":"841.14"},{"Metabolite":"Siloxanes_R4","CAS":"","Fiehn_reten_index":"875.00"},{"Metabolite":"Siloxanes_R5","CAS":"","Fiehn_reten_index":"1012.05"},{"Metabolite":"Siloxanes_R6","CAS":"","Fiehn_reten_index":"1123.98"},{"Metabolite":"Siloxanes_R7","CAS":"","Fiehn_reten_index":"1286.43"},{"Metabolite":"Siloxanes_R8","CAS":"","Fiehn_reten_index":"1440.99"},{"Metabolite":"Siloxanes_R9","CAS":"","Fiehn_reten_index":"1733.43"},{"Metabolite":"Siloxanes_R10","CAS":"","Fiehn_reten_index":"1871.95"},{"Metabolite":"Siloxanes_R11","CAS":"","Fiehn_reten_index":"2393.25"},{"Metabolite":"Spermidine","CAS":"124-20-9","Fiehn_reten_index":"1873.25"},{"Metabolite":"Squalene","CAS":"111-02-4","Fiehn_reten_index":"2492.85"},{"Metabolite":"Stearamide","CAS":"124-26-5","Fiehn_reten_index":"2124.87"},{"Metabolite":"Stearic acid","CAS":"57-11-4","Fiehn_reten_index":"1921.37"},{"Metabolite":"Succinic acid","CAS":"110-15-6","Fiehn_reten_index":"978.50"},{"Metabolite":"Sucrose and similar disaccharides","CAS":"57-50-1","Fiehn_reten_index":"2297.06"},{"Metabolite":"Taurine","CAS":"107-35-7","Fiehn_reten_index":"1331.94"},{"Metabolite":"Tetradecanedioic acid","CAS":"821-38-5","Fiehn_reten_index":"1849.13"},{"Metabolite":"Threonic acid/erythronic acid","CAS":"55220-79-6","Fiehn_reten_index":"1036.00"},{"Metabolite":"Threonine","CAS":"72-19-5","Fiehn_reten_index":"1043.53"},{"Metabolite":"Tiglic acid","CAS":"80-59-1","Fiehn_reten_index":"747.02"},{"Metabolite":"Trisaccharide","CAS":"1109-28-0","Fiehn_reten_index":"3255.27"},{"Metabolite":"Tryptamine/Norepinephrine","CAS":"61-54-1","Fiehn_reten_index":"1858.27"},{"Metabolite":"Tyrosine","CAS":"60-18-4","Fiehn_reten_index":"1605.91"},{"Metabolite":"Unknown-possibly propylene glycol","CAS":"","Fiehn_reten_index":"718.96"},{"Metabolite":"Uracil","CAS":"66-22-8","Fiehn_reten_index":"1000.15"},{"Metabolite":"Urea","CAS":"57-13-6","Fiehn_reten_index":"917.83"},{"Metabolite":"Uric acid","CAS":"69-93-2","Fiehn_reten_index":"1766.30"},{"Metabolite":"Uridine","CAS":"58-96-8","Fiehn_reten_index":"2171.76"},{"Metabolite":"Valine","CAS":"72-18-4","Fiehn_reten_index":"887.37"}]
}

}