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Trapped Ion Mobility Improves Annotation Accuracy in LC-HRMS Screening Applications for Exposomics.

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Summary

Trapped ion mobility spectrometry (TIMS) enhances mass spectrometry by separating coeluting compounds and matrix interferences. This improves accuracy in analyzing complex samples like urine and wastewater for environmental contaminants.

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Area of Science:

  • Analytical Chemistry
  • Environmental Science
  • Biomolecular Analysis

Background:

  • Liquid chromatography-mass spectrometry (LC-MS) is crucial for analyzing complex samples.
  • Coeluting matrix interferences and isomers often complicate LC-MS analysis.
  • Collision cross section (CCS) offers a robust, matrix-independent parameter complementary to retention time (RT).

Purpose of the Study:

  • To evaluate the advantages of trapped ion mobility spectrometry (TIMS) for analyzing diverse human and environmental matrices.
  • To assess TIMS's capability in resolving coeluting compounds and reducing analytical interferences.
  • To demonstrate the utility of TIMS in suspect screening applications.

Main Methods:

  • Coupling TIMS with mass spectrometry for analyte separation.
  • Development of a screening library for 769 environmental contaminants.
  • Analysis of human samples (urine, serum, breastmilk) and exposure-relevant matrices (dust, wastewater).
  • Comparison of mobility values against reference standards across different ionization modes.

Main Results:

  • A library of 948 CCS values (594 positive, 354 negative ionization modes) was generated.
  • 112 peaks with distinct mobility values were identified across all matrices, indicating coelution.
  • TIMS effectively separated compounds with similar m/z and RT but different mobilograms.
  • Significant reduction in inconclusive assignments and improved MS2 coverage for low-abundant ions were observed.

Conclusions:

  • TIMS significantly enhances the specificity and reliability of mass spectrometry-based screening.
  • The matrix-independent CCS parameter provided by TIMS aids in resolving complex mixtures.
  • TIMS is particularly beneficial for suspect screening, improving data quality and reducing false positives.