Development of a High-Resolution Tandem Mass Spectral Library for Pyrrolizidine Alkaloids (PASL).

Area of Science:

• Analytical Chemistry
• Natural Product Chemistry
• Food Safety

Background:

• Pyrrolizidine alkaloids (PAs) are toxic compounds found in plants, posing risks to food safety.
• Accurate identification of PAs in complex matrices is challenging due to the lack of analytical standards.
• High-resolution mass spectrometry and spectral libraries are crucial for effective PA detection.

Purpose of the Study:

• To create and validate a comprehensive High-Resolution Orbitrap Mass Spectral Library of Pyrrolizidine Alkaloids (PASL).
• To facilitate the identification of known and novel PAs in complex mixtures, including those without analytical standards.
• To improve research efficiency in food safety and related fields through accessible spectral data.

Main Methods:

• Acquisition of 165 tandem mass spectra (MS/MS) for 84 PA standards using High-Resolution Orbitrap Mass Spectrometry.
• Manual annotation of 18 additional PAs in crude plant extracts.
• Validation of the PASL by dereplication against GNPS libraries and application to PA-producing plant species.
• Data submission to public repositories (GNPS) for broad accessibility.

Main Results:

• The PASL contains spectra for most commercially available PAs and unique annotated and synthesized compounds.
• The library was successfully validated, demonstrating its quality and utility.
• The PASL enables rapid and straightforward annotation of PAs, including novel compounds, via molecular networking.
• Accessible spectral data via GNPS with accession numbers CCMSLIB00014205782 to CCMSLIB00014205946.

Conclusions:

• The PASL is a valuable, high-quality resource for the identification of pyrrolizidine alkaloids.
• This spectral library significantly accelerates research in food safety and natural product analysis.
• Public accessibility of the PASL promotes wider adoption and advancement in the field.