Molecular Networking for Metabolite Annotation

Molecular networking was generated using Global Natural Products Social Molecular Networking (GNPS; https://gnps.ucsd.edu; accessed on 23 May 2022) [33 (link)]. The preprocessed data were submitted to a feature-based molecular networking workflow (version 28.2) in GNPS [34 (link)]. The precursor-ion mass tolerance and MS/MS fragment ion tolerance were set to 0.02 Da. Edges in the network were created when a cosine score was above 0.7 with at least 6 matched fragment ions. The molecular network data were visualized by Cytoscape (version 3.8.0.). Annotated metabolites were collected, and structures were confirmed with their ion fragmentation from LC-MS/MS using ChemDraw Professional 16.

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Toopaang W., Panyawicha K., Srisuksam C., Hsu W.C., Lin C.C., Tanticharoen M., Yang Y.L, & Amnuaykanjanasin A. (2023). Metabolomic Analysis Demonstrates the Impacts of Polyketide Synthases PKS14 and PKS15 on the Production of Beauvericins, Bassianolide, Enniatin A, and Ferricrocin in Entomopathogen Beauveria bassiana. Metabolites, 13(3), 425.

Publication 2023

ChemDraw Professional 16

Ms ms Natural products Tolerance

Corresponding Organization : Southern Taiwan Science Park

Other organizations : National Chung Hsing University, National Taiwan University, King Mongkut's University of Technology Thonburi

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Variable analysis

independent variables

The preprocessed data were submitted to a feature-based molecular networking workflow (version 28.2) in GNPS

dependent variables

Molecular networking was generated using Global Natural Products Social Molecular Networking (GNPS)

control variables

The precursor-ion mass tolerance and MS/MS fragment ion tolerance were set to 0.02 Da
Edges in the network were created when a cosine score was above 0.7 with at least 6 matched fragment ions
Annotated metabolites were collected, and structures were confirmed with their ion fragmentation from LC-MS/MS using ChemDraw Professional 16

controls

No positive or negative controls were explicitly mentioned in the input text.

Annotations

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