title: Effect of protonation and deprotonation on the gas-phase reactivity of fluorinated 1,2,4-triazines.
abstract: Positive and negative electrospray mass spectrometry (MS), in-time and in-space MS(n) experiments, high-resolution and accurate mass measurements obtained with an Orbitrap, together with density functional theory calculations have been used to study the gas-phase ion chemistry of a series of fluorinated 1,2,4-triazines. As a result of low-energy collision-induced dissociations, occurring in an ion trap and in a triple quadrupole, their protonated and deprotonated molecules show interesting features depending on the nature and structure of the precursor ions. The occurrence of elimination/hydration reactions produced by positive ions in the ion trap is noteworthy. Decompositions of deprotonated molecules, initiated by elimination of a hydroxyl radical from [M-H](-), are dominated by radical anions. Theoretical calculations have allowed us to obtain information on atom sites involved in the protonation and deprotonation reactions.
authors.affiliation: Dipartimento di Chimica, Università degli Studi di Siena, Siena, Italy. gianluca.giorgi@unisi.it
authors.forename: Gianluca
authors.initials: G
authors.lastname: Giorgi
authors.forename: Antonio
authors.initials: A
authors.lastname: Palumbo Piccionello
authors.forename: Andrea
authors.initials: A
authors.lastname: Pace
authors.forename: Silvestre
authors.initials: S
authors.lastname: Buscemi
mesh_terms: D003198:Computer Simulation; D017611:Fluorine Compounds / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D011522:Protons; D021241:Spectrometry, Mass, Electrospray Ionization / Q000379:methods*; D014227:Triazines / Q000737:chemistry*
chemical_list: D017611:Fluorine Compounds; D011522:Protons; D014227:Triazines; C093444:1,2,4-triazine