| 摘要 |
The present invention provides a method and an apparatus for analyzing mass analysis data for easily deducing the structure of an unknown substance, based on data obtained by an MSn analysis. First, the structural formula of a precursor ion of the unknown substance is deduced based on the mass-to-charge ratio of the precursor ion (Step S12), and candidate structures which have the same compositional formula as the compositional formula deduced in Step S12, by combining the structure of the known substance and known structural change patterns (Step S14). Next, fragment ion peaks expected to appear from the candidate structures are deduced (Step S15), and based on the expected fragment ion peaks, the candidate structures are ranked in the order of probability (Step S16). Then, by comparing a mass spectrum of the known substance and that of the unknown substance, a common fragment ion peak is searched. (Step S19). If a common peak exists, assuming that a partial structure of the known substance corresponding to the peak is included also in the unknown substance, the candidate structures are narrowed down based on information on the partial structure (Step S21).
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