An innovative method to identify structural change through ion-molecule collision, making use of Time-Of-Flight measurements and SIMION simulations.

Structural change of ions induced by collision with a neutral has been studied in a guided ion beam tandem mass spectrometer, using Time-Of-Flight measurements and SIMION simulation. The exothermic catalytic isomerization of HOC ⁺ to HCO ⁺ is used to explore the new methodology. Isomerization is catalyzed via a proton transport mechanism through the interplay of a neutral molecule, the catalyst. Four different potential catalysts, Ne, D ₂ , CH _4, and C ¹⁸ O, were studied at different collision energies. SIMION simulation of the ion path and collision in the instrument leads to the highlight of a specific signature related to the catalytic isomerization in the time-of-flight spectra. This signature is used to identify the experimental conditions where isomerization takes place. Only C ¹⁸ O, at low collision energies, gives a clear signature of catalytic isomerization, and a quantitative estimate of the catalyzed isomerization cross-section and rate constant is derived. This new methodology is sensitive to clear presence of catalyzed isomerization and can be used in instruments designed for cross-section measurements, provided low collision energy is used and ion bunching is available.
(© 2024 The Author(s). Journal of Mass Spectrometry published by John Wiley & Sons Ltd.)