Application of Feature-Based Molecular Networking and MassQL for the MS/MS Fragmentation Study of Depsipeptides

Vol 9, 2023 - 165520
Poster
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Abstract

Objective: Accelerate the dereplication/annotation of diagnostic ions for hexadepsipeptides and analogues through the study of fragmentation routes by combining GNPS and MassQL molecular networks.
Results: Specific fragments for beauvericin analogues were identified.
The integration of FBMN and MassQL improved the annotation of molecular classes.
Adducts influence the determination of beauvericin subclasses, and the optimal collision energy for beauvericin studies was established.

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Institutions
  • 1 Universidade Estadual Paulista “Júlio de Mesquita Filho”
Track
  • 5. Recent Advances in the Isolation and Structure Elucidation of Secondary Metabolites
Keywords
MS/MS fragmentation; beauvericin; feature-based molecular networking; MassQL; PCA