Abstract
AbstractA method has been developed and generalized to determine the elemental compositions of daughter ions in simple MS/MS spectra. To employ the method, it is necessary to take the daughter ion spectra of the m and [m1+1]+ ions, where m is the parent ion and [m1+1]+ is the same ion with a replaced naturally‐occurring heavier isotope of mass 1 greater than that of the main isotope. For each daughter ion produced from m, two may be produced from [m1+1]+; one of these will contain the heavy isotope and the other one will not. The ratio of the abundances of these two daughter ions in the spectrum of [m1+1]+ is equal to the ratio of the probabilities of finding the heavy isotope in the ion fragment or in the corresponding neutral fragment(s), and these probabilities are termed the “relative isotope abundances” of the two fragments. An equation is derived for calculating these relative isotope abundances of the daughter ion versus that of the parent. The effectiveness of the method has been tested by applying it to a compound whose spectrum has daughter ions of known formulae. Errors have been measured, and the limitations of the method assessed. Also, several compounds that could produce daughter ions of more than one possible formula were used as tests of the method.
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