An integrated screening method for paralytic shellfish toxins and their analogues based on fragmentation characteristics using an orbitrap-based ultrahigh-performance liquid chromatography-high-resolution mass spectrometry

Paralytic shellfish toxins (PSTs) perform a huge threat to food safety and public safety. In this study, an integrated non-targeted screening strategy was developed for the screening of PSTs and their analogues exploiting the fragmentation characteristics from ultrahigh-performance liquid chromatography coupled with high-resolution mass spectrometry (UHPLC-HRMS). First, an extensible in-house PSTs compound database was developed. Second, the fragmentation characteristics of typical PSTs were studied and summarized using UHPLC-HRMS. Then, an integrated non-targeted screening strategy was developed based on fragmentation characteristics for screening of PSTs and their analogues. Finally, the method was fully validated in fortified shellfish samples and successfully applied to analyze the samples of OPCW exercise on biotoxin analysis. This promising approach can also be applied in a wide variety of scenarios, such as food safety, biotoxin verification, and forensic investigation.