Patent ID: 9595426
Date: 2017-03-14
CPC Classifications: G16C,H01J

Claim:
1. A method for mass spectrometry data analysis for estimating a structure of an unknown substance produced through partial structural change from a known substance having a known structure based on MS n spectra (where n is an integer equal to or greater than 1) obtained by performing mass spectrometry of product ions produced by dissociating, in one or a plurality of times, a precursor ion or ions originating from the unknown substance, the method comprising: a) an additional partial structure information obtaining step of obtaining pre-given information of an additional partial structure that can be added to the known substance in association with the structural change; b) a post-elimination structure estimating step of estimating a post-elimination structural formula after an unknown eliminating partial structure is eliminated from the known substance in association with the structural change, the estimation being performed based on pre-given information about structural formula of the known substance, information about an additional partial structure obtained in the additional partial structure information obtaining step, and information about a mass of the precursor ion from the unknown substance obtained from a mass spectrum of the unknown substance; c) a product ion structure estimating step of estimating a structural formula of each of product ions by searching for coincidence of a combined mass of a trunk partial structure and the additional partial structure and masses of product ions obtained from an MS d) an unknown substance structure determining step of determining a structural formula of the unknown substance by searching, based on the candidates for structural formulas of the product ions estimated in the product ion structure estimating step, for a structural formula that can produce the candidates for the structural formulas of product ions by dissociation.