Theory on the Mass Spectral Fragmentation and Its Application to Unsaturated Hydrocarbons

Abstract

In order to investigate the fragmentation pattern in mass spectrometry, a parameter, ΔH⁺ which is defined by equation (1) has been introduced by consideration of the excited states.
Here Hprod and Hreact stand for the enthalpy of the products and the reactants in the excited states, respectively.
The quantity ΔH⁺ corresponds to the distribution of fragment ions, and it is found that the ion which has a smaller ΔH⁺ value appears preferentially in mass spectra.
On the basis of this theory, mass spectra of unsaturated hydrocarbons have been explained quasi-quantitatively.