EventsMOL2NET'21, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 7th ed.
Event submissions
Published
with-doi10.3390/mol2net-07-09623
This submission belongs to the session 01. USE.DAT-07: USA-Europe Data Analysis Trends Congress, Cambridge, UK-Bilbao, Basque Country-Miami, USA, 2021 of the event MOL2NET'21, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 7th ed.
Published date
24 Apr, 2021
Citation
Daniel Méndez, Julio César Escalona, Ann Cuypers, Paul Cos, Luc Pieters, Dereplication strategy of HRMS data from Coccoloba cowellii extract, in Proceedings of MOL2NET'21, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 7th ed., 25 January–30 December 2021, MDPI: Basel, Switzerland, doi: 10.3390/mol2net-07-09623
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Dereplication strategy of HRMS data from Coccoloba cowellii extract

Daniel Méndez 1
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Julio César Escalona 2
Ann Cuypers 3
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Paul Cos 4
Luc Pieters 5
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
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
Manuscript
USEDAT 2021 Daniel Mendez.pdf
UHPLC-HRMS analysis of Coccoloba cowellii, an endemic endangered plant from Cuba
Irisin: A small myocin with a wide potential