Benjamin J. Bythell
University of Missouri-St. Louis, USA
Title: Gas-phase Fragmentation Chemistry of Protonated Ions: Models, Structures, Energetics and Dynamics
Biography
Biography: Benjamin J. Bythell
Abstract
Fundamentally, chemical structure determines the properties and potential functions of any given molecule. Consequently, to effectively and consistently identify chemicals with tandem mass spectrometry the gas-phase structures occupied by our analyte ions will have direct influence on which fragmentation pathways are populated, and thus, on the resulting mass spectrum. Ideally, we desire the ability to decipher both the elemental composition (CcHhNnOoSsPp) and structural information on unknown compounds. To accomplish this successfully, an understanding of the gas-phase fragmentation chemistries likely to be in play is of substantial benefit. Consequently we need a reasonable means of modelling the processes occurring within the mass spectrometer or a spectral database of all possible compounds under the particular experimental conditions employed. The latter, optimal approach is impractical for many compound types as it requires reference spectra generated from prior confident identification of each possible synthesized/isolated analyte. Thus, we require a robust model for our particular compound class that is flexible and accurate enough to deal with how and why different analyte ions form particular conformations, and what affect this has on their gas-phase fragmentation chemistry and resultant mass spectra. I will discuss recent density functional theory and experimental findings and their implications for structural identification of protonated systems with MS/MS.