Theoretical evaluation of inter-ion and intra-ion isotope effects in fragmentation: insights into chlorine and bromine isotope effects of halogenated organic compounds occurring in electron ionization mass spectrometry.

ABSTRACT: Revelation of chlorine and bromine isotope effects in fragmentation is crucial for compound-specific isotope analysis of chlorine/bromine (CSIA-Cl/Br) using gas chromatography-electron ionization mass spectrometry (GC-EI-MS), but theoretical fundamentals of the isotope effects remain unclear. Herein, this study provides a theoretical basis for elucidating the details and implications of chlorine and bromine isotope effects occurring in dehalogenation reactions in EI-MS. Inter-ion and intra-ion isotope effects can occur in dehalogenation reactions in EI-MS, and affect chlorine/bromine isotope ratios. In a dehalogenation reaction, inter-ion isotope effects increase the isotope ratio of a precursor ion but decrease that of its product ion. On the other hand, intra-ion isotope effects can only

SUBMITTER: Tang C 

PROVIDER: S-EPMC9051552 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature