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MolFind2: A Protocol for Acquiring and Integrating MS3 Data to Improve In Silico Chemical Structure Elucidation for Metabolomics.
Samaraweera, Milinda A; Hill, Dennis W; Grant, David F.
Afiliación
  • Samaraweera MA; Department of Pharmaceutical Sciences, University of Connecticut, Storrs, CT, USA.
  • Hill DW; Department of Pharmaceutical Sciences, University of Connecticut, Storrs, CT, USA.
  • Grant DF; Department of Pharmaceutical Sciences, University of Connecticut, Storrs, CT, USA. david.grant@uconn.edu.
Methods Mol Biol ; 2084: 283-295, 2020.
Article en En | MEDLINE | ID: mdl-31729668
Structure elucidation of metabolites (<1000 Da) in biofluids is extremely challenging due to the diversity and complexity of chemical structure space. Generally, due to lack of reference tandem mass data (MS2), in silico fragmenters are used to rank candidates acquired from chemical databases as a function on how well they explain an experimental collision-induced dissociation spectrum. However, multistage fragmentation data (i.e., MS3) have not been adequately utilized in current metabolomics structure elucidation pipelines. To address this shortcoming, here we describe an experimental (nontargeted direct infusion ion mobility-mass spectrometry-based) and computational workflow to acquire and utilize multistage mass (MS3) spectrometry data for database-assisted structure elucidation.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Programas Informáticos / Biología Computacional / Espectrometría de Masas en Tándem / Metabolómica Idioma: En Revista: Methods Mol Biol Asunto de la revista: BIOLOGIA MOLECULAR Año: 2020 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Estados Unidos

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Programas Informáticos / Biología Computacional / Espectrometría de Masas en Tándem / Metabolómica Idioma: En Revista: Methods Mol Biol Asunto de la revista: BIOLOGIA MOLECULAR Año: 2020 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Estados Unidos