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Updated: Jul 16, 2025

Large Scale Non-targeted Metabolomic Profiling of Serum by Ultra Performance Liquid Chromatography-Mass Spectrometry UPLC-MS
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Large Scale Non-targeted Metabolomic Profiling of Serum by Ultra Performance Liquid Chromatography-Mass Spectrometry UPLC-MS

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Identification of Xenobiotic Biotransformation Products Using Mass Spectrometry-Based Metabolomics Integrated with a

Yuan-Chih Chen1, Hsin-Yi Wu2, Wei-Sheng Wu3

  • 1Department of Environmental and Occupational Health, College of Medicine, National Cheng Kung University, Tainan 704, Taiwan.

Analytical Chemistry
|September 15, 2023
PubMed

Insights

This study introduces FragAssembler, a new computational approach to accurately identify xenobiotic biotransformation products. This method significantly reduces false positives, improving the reliability of toxicity and public health monitoring.

Area of Science:

  • Environmental Chemistry
  • Toxicology
  • Computational Chemistry

Background:

  • Accurate identification of xenobiotic biotransformation products is vital for assessing toxicity and carcinogenicity.
  • Current methods often yield numerous false-positive candidates due to limited reference standards and spectral data.

Purpose of the Study:

  • To develop and validate a robust strategy for the reliable identification of xenobiotic biotransformation products.
  • To reduce the number of false-positive structure candidates in xenobiotic metabolism studies.

Main Methods:

  • Utilized a UHPLC-HRMS-based metabolomics strategy integrated with the FragAssembler software for metabolite structure elucidation.
  • Employed mass defect filtering (MDF) and multiple-group comparison for initial candidate filtering.
  • FragAssembler assembled MS/MS spectral signatures to generate modified moieties of biotransformation products.

Main Results:

  • Successfully identified 24 and 13 biotransformation products for di(2-ethylhexyl)phthalate (DEHP) and 4'-Methoxy-α-pyrrolidinopentiophenone (4-MeO-α-PVP), respectively.
  • FragAssembler reduced the number of 4-MeO-α-PVP biotransformation product candidates by approximately 2.1 times compared to BioTransformer 3.0.
  • Demonstrated the feasibility and efficiency of the approach using DEHP biotransformation products.

Conclusions:

  • The proposed UHPLC-HRMS and FragAssembler integrated approach offers an efficient and reliable method for identifying xenobiotic biotransformation products.
  • FragAssembler effectively eliminates false-positive reactions and structures, distinguishing modified moieties on isomeric products.
  • This advancement holds significant potential for public health monitoring and toxicological assessments.

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