121st General Meeting of the KCS

Type Poster Presentation
Area Analytical Chemistry
Room No. Event Hall
Time 4월 19일 (목요일) 11:00~12:30
Code ANAL.P-235
Subject Mechanism Studies of Free Radical Initiated Peptide Sequencing(FRIPS) MS of o-TEMPO-Bz-C(O)-GGR tripeptide
Authors Jae-ung Lee, Han Bin Oh*
Department of Chemistry, Sogang University, Korea
Abstract A method of free radical initiated peptide sequencing (FRIPS) is a radical-based tandem mass spectrometry method in which a radical cation precursor leads to backbone dissociation of peptides upon thermal activation. Its fragmentation characteristics are similar to those of odd-electron peptide backbone dissociation methods such as electron capture dissociation (ECD)/electron transfer dissociation (ETD). Although peptide sequencing and other applications using TEMPO-mediated FRIPS have been long studied, but its fragmentation mechanism study based on the theoretical calculations has not been yet performed. In this study, free radical initiated peptide sequencing (FRIPS) fragmentation behavior of o-TEMPO-Bz conjugated GGR as a simple model was carefully studied using tandem mass spectrometry experiments and a new group-theoretical computation approach. In particular, for computations, the so-called ‘ACE-reaction’ algorithm, which was recently coded for automatic predictions and exhaustive search of low-energy reaction pathways, was used. The low-energy reaction pathways were thoroughly explored through DFT calculations.
E-mail tnlatnlagho@naver.com