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

ABSTRACT: This Data Descriptor reports the submission of a High-Resolution Orbitrap Mass Spectral Library of Pyrrolizidine Alkaloids (PASL) to public repositories. The library contains 165 tandem mass spectra (MS/MS) from 84 pyrrolizidine alkaloid (PA) standards, along with 18 additional PAs manually annotated in crude plant extracts. This collection comprises most commercially available PAs and a unique selection of annotated (in crude extracts) and synthesized compounds. The PASL serves as a valuable resource for identifying PAs in complex mixtures without analytical standards and facilitates the annotation of novel PAs through molecular networking approach. To ensure high quality, the library was validated by dereplicating its spectra against the GNPS libraries and applying it to the annotation o

SUBMITTER: Straub LV 

PROVIDER: S-EPMC12537953 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature