Electrospray Ionization Stochastic Dynamic Mass Spectrometric 3D Analysis of Positional Isomers and Enantiomers With Respect to Collision Energy

Abstract

The study deals with stochastic dynamic mass spectrometric 3D structural analysis of (rac)-1-and 2-phenylethylamines determining enantiomers, positional isomers and molecular isotopologies, respectively. High resolution electrospray ionization mass spectrometric, high accuracy static and molecular dynamics ab initio methods as well as those based on density functional theory are used. Assessment of degree of statistical correspondence between observable mass spectrometric phenomena and innovative formula is carried out by chemometrics. There is tested validity of new, derived from the above formula, claiming to provide exact relation of mass spectrometric variable abundance of analyte peaks of two sets of experimental conditions of measurements, looking, in this case, at collision energy.

Keywords: mass spectrometry; diffusion; stochastic dynamics; phenylethylamines; quantum chemistry; 3D structural analysis

JEL Classification: C73, C90