{ "METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001030","ANALYSIS_ID":"AN001689","VERSION":"1","CREATED_ON":"August 8, 2018, 2:40 pm"}, "PROJECT":{"PROJECT_TITLE":"Primary Metabolite CCS Library","PROJECT_TYPE":"Ion Mobility Database","PROJECT_SUMMARY":"Library CCS values for primary metabolites based on purchased analytical standards","INSTITUTE":"Vanderbilt University","DEPARTMENT":"Chemistry","LABORATORY":"McLean Lab","LAST_NAME":"Dodds","FIRST_NAME":"James","ADDRESS":"7330 Stevenson Ct., Nashville, Tennessee, 37235, USA","EMAIL":"james.n.dodds@vanderbilt.edu","PHONE":"6787235637","FUNDING_SOURCE":"NIH NIGMS R01GM092218, NIH NCI 1R03CA222452-01"}, "STUDY":{"STUDY_TITLE":"Untargeted Discovery in Primary Metabolism: Collision Cross Section as a Molecular Descriptor in Ion Mobility Spectrometry","STUDY_TYPE":"Database Library","STUDY_SUMMARY":"In this work we have established a collision cross section (CCS) library of primary metabolites based on analytical standards in the Mass Spectrometry Metabolite Library of Standards (MSMLS). Using a commercially available ion mobility-mass spectrometer (IM-MS, Agilent 6560), from the 554 unique compounds in the MSMLS plate library we obtained a total of 1246 CCS measurements over a wide range of biochemical classes and adduct types. Resulting data analysis showed that the curated CCS library provides broad molecular coverage of metabolic pathways and highlights intrinsic mass/mobility relationships for specific metabolite superclasses. The separation and characterization of isomeric metabolites were assessed as well as an investigation to determine the analytical separation efficiency in both the mass (m/z) and mobility (CCS/ΔCCS) dimension required for untargeted metabolomic analyses. To further demonstrate the analytical utility of CCS as an additional molecular descriptor, a well characterized biological sample of human plasma serum (NIST 1950) was examined by LC-IM-MS and a detailed analysis of carbohydrate isomers by ion mobility is presented.","INSTITUTE":"Vanderbilt University","DEPARTMENT":"Chemistry","LABORATORY":"McLean Laboratory","LAST_NAME":"Dodds","FIRST_NAME":"James","ADDRESS":"7330 Stevenson Ct., Nashville, Tennessee, 37235, USA","EMAIL":"james.n.dodds@vanderbilt.edu","PHONE":"6787235637"}, "SUBJECT":{"SUBJECT_TYPE":"Other","SUBJECT_SPECIES":"Chemical Standards"}, "SUBJECT_SAMPLE_FACTORS":[ { "Subject ID":"-", "Sample ID":"(2-AMINOETHYL)PHOSPHONATE", "Factors":{"SampleType":"Standard"} }, { "Subject ID":"-", "Sample ID":"1,3-DIAMINOPROPANE", "Factors":{"SampleType":"Standard"} }, { "Subject ID":"-", "Sample ID":"10-HYDROXYDECANOATE", "Factors":{"SampleType":"Standard"} }, { "Subject ID":"-", "Sample ID":"1-AMINOCYCLOPROPANECARBOXYLATE", 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{ "Subject ID":"-", "Sample ID":"SHIKIMATE", "Factors":{"SampleType":"Standard"} }, { "Subject ID":"-", "Sample ID":"SORBATE", "Factors":{"SampleType":"Standard"} }, { "Subject ID":"-", "Sample ID":"SORBITOL", "Factors":{"SampleType":"Standard"} }, { "Subject ID":"-", "Sample ID":"SORBOSE", "Factors":{"SampleType":"Standard"} }, { "Subject ID":"-", "Sample ID":"SPERMIDINE", "Factors":{"SampleType":"Standard"} }, { "Subject ID":"-", "Sample ID":"SPERMINE", "Factors":{"SampleType":"Standard"} }, { "Subject ID":"-", "Sample ID":"SPHINGANINE", "Factors":{"SampleType":"Standard"} }, { "Subject ID":"-", "Sample ID":"SPHINGOMYELIN", "Factors":{"SampleType":"Standard"} }, { "Subject ID":"-", "Sample ID":"SQUALENE", "Factors":{"SampleType":"Standard"} }, { "Subject ID":"-", "Sample ID":"STACHYOSE", "Factors":{"SampleType":"Standard"} }, { "Subject ID":"-", "Sample ID":"STEARATE", "Factors":{"SampleType":"Standard"} }, { "Subject ID":"-", "Sample ID":"SUBERATE", 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DIPHOSPHATE-N-ACETYLGLUCOSAMINE", "Factors":{"SampleType":"Standard"} }, { "Subject ID":"-", "Sample ID":"URIDINE MONOPHOSPHATE", "Factors":{"SampleType":"Standard"} }, { "Subject ID":"-", "Sample ID":"URIDINE TRIPHOSPHATE", "Factors":{"SampleType":"Standard"} }, { "Subject ID":"-", "Sample ID":"UROCANATE", "Factors":{"SampleType":"Standard"} }, { "Subject ID":"-", "Sample ID":"URSODEOXYCHOLATE", "Factors":{"SampleType":"Standard"} }, { "Subject ID":"-", "Sample ID":"VALINE", "Factors":{"SampleType":"Standard"} }, { "Subject ID":"-", "Sample ID":"VITAMIN D2", "Factors":{"SampleType":"Standard"} }, { "Subject ID":"-", "Sample ID":"XANTHINE", "Factors":{"SampleType":"Standard"} }, { "Subject ID":"-", "Sample ID":"XANTHOSINE", "Factors":{"SampleType":"Standard"} }, { "Subject ID":"-", "Sample ID":"XANTHOSINE-MONOPHOSPHATE", "Factors":{"SampleType":"Standard"} }, { "Subject ID":"-", "Sample ID":"XANTHURENATE", "Factors":{"SampleType":"Standard"} }, { "Subject ID":"-", "Sample ID":"XYLITOL", "Factors":{"SampleType":"Standard"} }, { "Subject ID":"-", "Sample ID":"XYLOSE", "Factors":{"SampleType":"Standard"} } ], "COLLECTION":{"COLLECTION_SUMMARY":"No Biological Samples, Samples were obtained as analytical standards from Sigma Aldrich supplied by IROA technologies.","SAMPLE_TYPE":"N/a"}, "TREATMENT":{"TREATMENT_SUMMARY":"Samples were diluted with 1:9 MeOH/Water and analyzed with IM-MS by direct injection."}, "SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Library of analytical standards. Standards were diluted with 1:9 MeOH/Water and analyzed by IM-MS with direct injection."}, "CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"No LC used.","CHROMATOGRAPHY_TYPE":"None (Direct infusion)","INSTRUMENT_NAME":"None","COLUMN_NAME":"none"}, "ANALYSIS":{"ANALYSIS_TYPE":"MS"}, "MS":{"MS_COMMENTS":"-","INSTRUMENT_NAME":"Agilent 6560 Ion Mobility","INSTRUMENT_TYPE":"QTOF","MS_TYPE":"ESI","ION_MODE":"POSITIVE","CAPILLARY_TEMPERATURE":"300 C","CAPILLARY_VOLTAGE":"3500 V","COLLISION_ENERGY":"0 V","DRY_GAS_FLOW":"8 L/min","DRY_GAS_TEMP":"250 C","ION_SOURCE_TEMPERATURE":"300 C","MS_RESULTS_FILE":"ST001030_AN001689_Results.txt UNITS:Exact mass, m/z"} }