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Related Concept Videos

Mass Spectrometry: Long-Chain Alkane Fragmentation01:18

Mass Spectrometry: Long-Chain Alkane Fragmentation

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The molecular ions of linear alkanes prefer to fragment at the carbon-carbon bond away from the end of the chain since the cleavage of an inner bond creates a stable carbocation and a stable radical. Consequently, the mass signals of linear alkanes feature intense peaks in the middle of the mass-to-charge ratio plot with weaker peaks on either end. The fragmentation of each carbon-carbon bond with the release of a methyl group in each splitting leads to prominent peaks in the mass spectra...
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Mass Spectrometry: Branched Alkane Fragmentation01:29

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This lesson delves into the mass spectrometry of branched alkane fragmentation. Branched alkanes possess secondary or tertiary carbon atoms, which generate relatively stable carbocations if the cleavage occurs at the branching point. The high stability of carbocations drives the instant fragmentation of branched alkanes. Accordingly, the branched alkane's molecular ion peak is very weak or invisible in the mass spectra, especially in comparison to a linear alkane.
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Artificial Intelligence-Based LC-OzESI-MRM for Isomer-Resolved Triacylglycerol Profiling by In-Source Ozonolysis.

Caitlin E Randolph1, Sanjay Iyer1, Connor Beveridge1

  • 1Department of Chemistry, Purdue University, West Lafayette, Indiana 47907, United States.

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|March 31, 2026
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Summary
This summary is machine-generated.

This study introduces a novel method using ozone electrospray ionization (OzESI) and liquid chromatography (LC) for isomer-specific identification of triacylglycerols (TGs). The approach precisely localizes double bonds, enhancing structural lipidomics analysis.

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Area of Science:

  • Lipidomics
  • Mass Spectrometry
  • Analytical Chemistry

Background:

  • Triacylglycerols (TGs) exhibit structural complexity, particularly the positional specificity of carbon-carbon double bonds (C═C) in fatty acyl (FA) chains.
  • Distinguishing TG isomers is challenging for traditional tandem mass spectrometry (MS), limiting biochemical and functional insights.

Purpose of the Study:

  • To develop an isomer-specific method for identifying triacylglycerols (TGs).
  • To enhance the capabilities of targeted mass spectrometry (MS) workflows in lipidomics.

Main Methods:

  • An online liquid chromatography (LC) approach combined with in-source ozonolysis via ozone electrospray ionization (OzESI) and multiple-reaction monitoring (MRM) on a triple quadrupole mass spectrometer.
  • Direct incorporation of ozone into the electrospray ionization source to generate diagnostic ozonolysis product ions for C═C localization.
  • Automated data processing using the Comprehensive Lipidomics Automated Workflow for OzESI-MRMs (CLAW-OzESI-MRM) with an AI agentic framework.

Main Results:

  • The method enables isomer-specific TG identification by precisely localizing C═C positions without complex instrumentation.
  • Demonstrated utility with synthetic TG standards and real-world samples, including canola oil analysis.
  • The CLAW-OzESI-MRM workflow streamlines structural assignment of TGs with C═C specificity.

Conclusions:

  • This robust and accessible platform provides enhanced isomeric resolution for lipidomics research.
  • Expands analytical capabilities for targeted MS workflows in food, biomedical, and industrial applications.
  • Facilitates deeper understanding of lipid biochemistry and isomer-specific functionality.