Dual-Drive Platform Combining Biotransformation Prediction and Diagnostic Ion Cluster Reveals Novel Type B Trichothecenes in Wheat

Type B trichothecenes (B-TCTs) and their metabolites
pose significant
risks to both human and animal health and are the most common mycotoxin
found in wheat. However, the identification of unknown B-TCT metabolites
remains a considerable challenge. In this study, we develop a novel
dual-mode analytical platform combining a biotransformation-driven
prediction database with core structural ion clusters to rapidly screen
and accurately identify unknown B-TCT metabolites. The platform integrates
36 metabolic reactions to construct a database of 4321 predicted B-TCT
metabolites and introduces a diagnostic ion cluster of 17 characteristic
structural fragments, significantly reducing false-positive rates.
This platform provides superior screening efficiency to traditional
methods without compromising coverage and successfully identifies
nine B-TCT metabolites in wheat samples from high-risk areas in China,
including four metabolites not previously discovered in naturally
contaminated wheat. This platform effectively identifies unknown B-TCT
metabolites with 3–4 times less false positives and effort
than traditional methods and provides a valuable methodological approach
for investigating unknown metabolites of other compounds.