Experimental and Computational Studies of Dissociation Behavior and Structures of [M·pSer]+ (M = Li, Na, Ag, Rb, and Cs) Complexes. (25th December 2018)

• Record Type: Journal Article
• Authors: Patel, Urmi; Shin, Joong‐Won
• Is Part Of: Bulletin of the Korean Chemical Society. Volume 40:Number 2(2019)
• Page Start: 134
• Page End: 137
• Publication Date: 2018-12-25
• Subjects: mass spectrometry -- collision‐induced dissociation -- density functional theory -- phosphoserine; Chemistry -- Periodicals; 540.5
• DOI: 10.1002/bkcs.11656
• Languages: English
• ISSNs: 0253-2964

Abstract

Abstract : Complexes of metal monocations and phosphoserine (pSer) were generated by electrospray ionization (ESI), and were subjected to collision‐induced dissociation (CID). The primary fragmentation pathways of [Li·pSer] +, [Na·pSer] +, and [Ag·pSer] + are dephosphorylation, dehydration, and Ser residue loss whereas metal ion loss is dominant for [Rb·pSer] + and [Cs·pSer] + . Density functional theory (DFT) calculations suggest a correlation between structures, ion‐ligand binding energies, and fragmentation behavior: [Li·pSer] +, [Na·pSer] +, and [Ag·pSer] +, which exhibit a preference for charge‐solvated structures, have high binding energies and dissociate through intramolecular fragmentation of the ligand, whereas [Rb·pSer] + and [Cs·pSer] + likely have salt‐bridge structures with low binding energies, making the metal ion loss the dominant dissociation channel. Calculations also suggest that the salt‐bridge structure of [Na·pSer] + may be present in the current work. Abstract :