PROBLEM TO BE SOLVED: To identify a metabolite (conjugate) which is merely recorded in a DB efficiently and accurately.SOLUTION: Mass information on neutral loss which is observed on a MSspectrum obtained with respect to an unknown metabolite is collated with metabolism information by known conjugation reaction, for estimating a kind of the conjugation reaction and the number of addition products. In addition, a composition of the addition product is deducted from a composition formula estimated based on mass information on an ion derived from the metabolite observed on a MSspectrum, for estimating a composition formula of the unknown metabolite. In addition, for every composition formula candidate, a composition score, on which difference between a theoretical value and measured value of m/z is reflected, is calculated. DB search is performed for every composition formula candidate of the unknown metabolite, for determining a candidate of a structure formula, and attribution of a peak on a MSspectrum to a partial structure is tried for every structure formula candidate. Then based on the peak attribution result, an attribution result score is calculated, and a score obtained by adding the composition score and the attribution result score is calculated again for every structure formula candidate, for narrowing down the structure formula candidates, and the estimated addition product is bound to the narrowed structure formula candidates for determining candidates of the metabolite.
展开▼
