Suspect and nontarget screening of mycotoxins and their modified forms in wheat products based on ultrahigh-performance liquid chromatography-high resolution mass spectrometry

Various forms of mycotoxins commonly exist in food and pose a significant risk to human health. Here a comprehensive suspect and nontarget screening strategy for both parent and modified mycotoxins was developed using ultrahigh-performance liquid chromatography-high resolution mass spectrometry (UHPLC-HRMS). We constructed an in-house MS/MS database containing 82 mycotoxins in 8 categories. Then fragmentation characteristics of different classes of mycotoxins were rapidly extracted by a Python program "Fragmentation pattern screener (FPScreener)" and nontarget screening rules were determined by analyzing the frequencies and average intensities of fragmentation characteristics. Using the suspect and nontarget screening strategy, we successfully identified six parent mycotoxins and eight modified mycotoxins with different confidence levels in contaminated wheat and flour samples. This strategy enables screening of unknown parents and modified mycotoxins in food matrices with corresponding fragmentation characteristics.