Dereplication strategy of HRMS data from Coccoloba cowellii extract

¹ Faculty of Applied Sciences, Chemistry Department, University of Camagüey, Cuba
² Faculty of Natural and Exact Sciences, Pharmacy Department, University of Oriente, Cuba
³ Centre for Environmental Sciences, Campus Diepenbeek, Hasselt University, Agoralaan Building D, BE-3590, Diepenbeek, Belgium
⁴ Laboratory of Microbiology, Parasitology and Hygiene (LMPH), Faculty of Pharmaceutical, Biomedical and Veterinary Sciences, University of Antwerp, Universiteitsplein 1, 2610 Antwerp, Belgium
⁵ Natural Products & Food Research and Analysis (NatuRA), Department of Pharmaceutical Sciences, Faculty of Pharmaceutical, Biomedical and Veterinary Sciences, University of Antwerp, Universiteitsplein 1, 2610 Antwerp, Belgium

Published: 24 April 2021 by MDPI in MOL2NET'21, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 7th ed. congress USE.DAT-07: USA-Europe Data Analysis Trends Congress, Cambridge, UK-Bilbao, Basque Country-Miami, USA, 2021

https://doi.org/10.3390/mol2net-07-09623

Abstract:

A dereplication strategy of the UHPLC-HRMS data by means of Feature-Based Molecular Networking (FBMN) analysis in the Global Natural Products Social Molecular (GNPS) Network, together with the results obtained from the MS-DIAL and MS-FINDER softwares is described. The strategy allowed the identification of 13 secondary metabolites from Coccoloba cowellii, an endemic endangered plant from Cuba, using as little plant material as possible. The followed strategy highlights the capabilities of the integration between several HRMS data processing softwares and GNPS online platform with the goal of a rapid characterization of plant crude extracts.

Keywords: Coccoloba cowellii; UHPLC-ESI-QTOF-MS; dereplication; FBMN; GNPS; MS-DIAl

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