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Dissociation of individual isotopic peaks: predicting isotopic distributions of product ions in MSn.

Authors
Type
Published Article
Journal
Journal of the American Society for Mass Spectrometry
Publication Date
Volume
14
Issue
4
Pages
311–322
Identifiers
PMID: 12686478
Source
Medline

Abstract

Traditional practice in tandem mass spectrometry is to select the mono-isotopic ion for dissociation. However, high molecular weight compounds often have weak mono-isotopic peaks, which limit that approach. Furthermore, the traditional approach does not take advantage of the very rich store of information available in the isotopic patterns from the dissociation of individual non-mono-isotopic peaks. Interpretation of these isotopic patterns requires a theory capable of predicting the patterns. However, a general theory for the prediction of these patterns has been lacking. This paper shows that the patterns can be obtained from a certain vector product, the outer product, of the full isotopic distribution of the product ion with the full isotopic distribution of the complementary product. Unlike previous approaches, the method is applicable to systems of arbitrary isotopic complexity. The patterns are potentially useful for elucidation of dissociation pathways, elemental composition, and chemical structure. The paper presents several applications of the theory.

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