A holistic strategy for discovering structural analogs was established using characteristic structural fragments filtering by high-resolution Orbitrap mass spectrometry and successfully employed for discovering potential hazards in meat. The mass spectrometry fragmentation mechanisms of 113 compounds (including sulphonamides, tetracyclines, benzimidazoles, steroid hormones, cephalosporins, β-blockers) were investigated and a new strategy for screening of characteristic fragment ions was proposed. To process the data acquired by two scan modes, firstly an integrated filtering strategy was conducted to facilitate the characterisation of multi-class drugs. The integrated filtering strategy was applied to reduce interference in the raw data, which could help extracting the MS1 characteristics of the homolog-type chemical substances and expand the screening of the compounds as effectively as possible. This strategy was based on a combination of nitrogen rule, neutral loss and multiple characteristic fragment ions filtering. The method was validated by rapid screening and identification of targeted compounds in spiked samples. Particularly, the successful detection of several new compounds indicated that this strategy had significant advantages over individual filtration methods and could be a promising method for screening and identifying newly homolog-type drug residues in complex samples.
Keywords: MS feature filtering; New structural analogs; UHPLC Q-Orbitrap; characteristic fragment ions; neutral loss.