Development of a networked mass spectral database for veterinary drug residues

摘要

A networked and quickly searchable mass spectral database for veterinary drug residues with multiple retrieval modes was established for recording compound and mass information of more than 400 veterinary drugs. The multiple retrieval approaches include mass spectra retrieval (by ionization mode, and precursor and product ion peaks) and compound retrieval (advanced and fuzzy searches). A query can afford the compound and mass information of the veterinary drugs, in which the former includes the Chinese and English name, Chinese alias, abbreviation, chemical formula, molecular weight, molecular structure, CAS number, category, and residue markers of the compound, and a listing of isomers and compounds with the same molecular weight. The mass information comprises the mass spectrum and ion data. Mass spectra of the veterinary drugs were obtained under the optimized parameters of an API 5000 instrument using different ionization techniques in the [M+H](+),[M-H](-), [M+2H](2+), [M+3H](3+), [M+Na](+), [M+NH4](+), [M+K](+), and [M+HC00](-) modes. In addition, the search results could be used to compare the mass spectra of different compounds. The networked mass spectral database of veterinary drug residues will provide a reference for qualitative compound data. (C) 2018 Published by Elsevier B.V.