鲑降钙素有关物质结构HPLC MS/MS鉴定的计算机辅助方法

A computer assisted mass spectrometry method for salmon calcitonin related impurities was proposed. The theoretic fragments produced from the peptide bond fragmentation were calculated in accordance to the sequence of salmon calcitonin and were matched with the observed fragments. The observed mass spectrum of salmon calcitonin was assigned according to the match result. For impurity identification, the difference between the elementary compositions of the impurity and salmon calcitonin was calculated according to the high resolution pseudo-molecular ions. The theoretic fragments for each probable sequence were calculated and were matched with the observed mass spectrum. The matched result of the candidate sequence of the impurity was finally compared to the mass spectrum of salmon calcitonin to validate the structure. The procedures described were automated with ASP+HTML programming method. The sequences of seven impurities of a salmon calcitonin were identified with the method described, including 1 demoted impurity, 1 acetyl impurity, 4 aminophenol iteration impurities, and 1 isomer impurity.