Assessing the Effectiveness of Chemical Marker Extraction from Amazonian Plant Cupuassu ( Theobroma grandiflorum ) by PSI-HRMS/MS and LC-HRMS/MS

Employing a combination of liquid chromatography electrospray ionization and paper spray ionization high-resolution tandem mass spectrometry, extracts from cupuassu ( ) pulp prepared with either water, methanol, acetonitrile or combinations thereof were subjected to metabolite fingerprinting. Among...

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Bibliographic Details
Published in:Metabolites 2023-03, Vol.13 (3), p.367
Main Authors: Lima, Nerilson M, Lima, Gesiane S, Dos Santos, Gabriel F, Preet, Gagan, Maciel, Lanaia I L, Andrade, Teresinha de Jesus A S, Jaspars, Marcel, Chaves, Andrea R, Vaz, Boniek G
Format: Article
Language:English
Subjects:
Acetonitrile
Acids
ambient mass spectrometry ionization
Annotations
Antioxidants
Biochemistry
Cacao
Catechin
Chemical properties
Chromatography
Cinnamic acid
Citric acid
cupuassu
Evaluation
Extraction (Chemistry)
Fingerprinting
Flavonoids
Fruits
Gas flow
High resolution spectroscopy
Ions
Ligands
Liquid chromatography
liquid chromatography–mass spectrometry
Mass spectrometry
Mass spectroscopy
Metabolism
Metabolites
Methanol
Methods
Natural products
paper spray ionization mass spectrometry
Performance evaluation
Peroxiredoxin
Physiological aspects
Phytochemicals
Plant extracts
Scientific imaging
Software
Theobroma grandiflorum
untargeted metabolomics
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Summary:Employing a combination of liquid chromatography electrospray ionization and paper spray ionization high-resolution tandem mass spectrometry, extracts from cupuassu ( ) pulp prepared with either water, methanol, acetonitrile or combinations thereof were subjected to metabolite fingerprinting. Among the tested extractors, 100% methanol extracted preferentially phenols and cinnamic acids derivatives, whereas acetonitrile and acetonitrile/methanol were more effective in extracting terpenoids and flavonoids, respectively. And while liquid chromatography- mass spectrometry detected twice as many metabolites as paper spray ionization tandem mass spectrometry, the latter proved its potential as a screening technique. Comprehensive structural annotation showed a high production of terpenes, mainly oleanane triterpene derivatives. of the mass spectra Further, five major metabolites with known antioxidant activity, namely catechin, citric acid, epigallocatechin-3'-glucuronide, 5,7,8-trihydroxyflavanone, and asiatic acid, were subjected to molecular docking analysis using the antioxidative enzyme peroxiredoxin 5 (PRDX5) as a model receptor. Based on its excellent docking score, a pharmacophore model of 5,7,8-trihydroxyflavanone was generated, which may help the design of new antioxidants.
ISSN:2218-1989
2218-1989
DOI:10.3390/metabo13030367