A Multidimensional Workflow for Comprehensive Xenometabolome Profiling by Integrating TIMS-PASEF with LC-HRMS and Biotransformation-Informed Suspect and Nontarget Screening.
Randomized trial demonstrates enhanced identification of biotransformation products in zebrafish, highlighting new insights into metabolism.
Key Points
This research aims to enhance the identification of biotransformation products (bio-TPs) in xenometabolome studies using advanced analytical techniques.
Developed a multidimensional workflow integrating TIMS-PASEF with LC-HRMS for improved profiling.
Introduced the Building Blocks concept for interpreting unknown bio-TPs as modular assemblies.
Utilized a Spectral Characteristics Knowledgebase for structural insights and identification of unknowns.
Identified all known bio-TPs with enhanced confidence, including O-Sulfate- and O-Glucuronide-4MeBT.
Discovered 29 new bio-TP features across 12 bio-TP classes.
Reported a putative dimerization product (4-MeBT-263) for the first time in zebrafish.