title: Comprehensive polyphenol profiling of a strawberry extract (Fragaria × ananassa) by ultra-high-performance liquid chromatography coupled with high-resolution mass spectrometry.
abstract: The aim of metabolic untargeted profiling is to detect and identify unknown compounds in a biological matrix to achieve the most comprehensive metabolic coverage. In phytochemical mixtures, however, the complexity of the sample could present significant difficulties in compound identification. In this case, the optimization of both the chromatographic and the mass-spectrometric conditions is supposed to be crucial for the detection and identification of the largest number of compounds. In this work, a systematic investigation of different chromatographic and mass-spectrometric conditions is presented to achieve a comprehensive untargeted profiling of a strawberry extract (Fragaria × ananassa). To fulfill this aim, an ultra-high-pressure liquid chromatography system coupled via an electrospray source to a hybrid quadrupole-Orbitrap mass spectrometer was used. Spectra were acquired in data-dependent mode, and several parameters were investigated to acquire the largest possible number of both mass spectrometry (MS) features and MS2mass spectra for unique metabolites. The main classes of polyphenols studied were flavonoids, phenolic acids, dihydrochalcones, ellagitannins, and proanthocyanidins. Method optimization allowed to us identify and tentatively identify 18 and 113 compounds, respectively, among which 74 have never been reported before in strawberries and, to the best of our knowledge, 22 of them have never been reported before. The results show the importance of an extended investigation of the chromatographic and mass-spectrometric method before a complete untargeted profiling of complex phytochemical mixtures.
authors.affiliation: Department of Chemistry, University of Rome "La Sapienza", Piazzale Aldo Moro 5, 00185, Rome, Italy.
authors.forename: Giorgia
authors.initials: G
authors.lastname: La Barbera
authors.affiliation: Department of Chemistry, University of Rome "La Sapienza", Piazzale Aldo Moro 5, 00185, Rome, Italy.
authors.forename: Anna Laura
authors.initials: AL
authors.lastname: Capriotti
authors.affiliation: Department of Chemistry, University of Rome "La Sapienza", Piazzale Aldo Moro 5, 00185, Rome, Italy. chiara.cavaliere@uniroma1.it.
authors.forename: Chiara
authors.initials: C
authors.lastname: Cavaliere
authors.affiliation: Department of Chemistry, University of Rome "La Sapienza", Piazzale Aldo Moro 5, 00185, Rome, Italy.
authors.forename: Susy
authors.initials: S
authors.lastname: Piovesana
authors.affiliation: Department of Chemistry, University of Rome "La Sapienza", Piazzale Aldo Moro 5, 00185, Rome, Italy.
authors.forename: Roberto
authors.initials: R
authors.lastname: Samperi
authors.affiliation: Department of Chemistry, University of Rome "La Sapienza", Piazzale Aldo Moro 5, 00185, Rome, Italy.
authors.forename: Riccardo
authors.initials: R
authors.lastname: Zenezini Chiozzi
authors.affiliation: Department of Chemistry, University of Rome "La Sapienza", Piazzale Aldo Moro 5, 00185, Rome, Italy.
authors.forename: Aldo
authors.initials: A
authors.lastname: Laganà
mesh_terms: D002851:Chromatography, High Pressure Liquid / Q000379:methods*; D031985:Fragaria / Q000737:chemistry*; D013058:Mass Spectrometry / Q000379:methods*; D059808:Polyphenols / Q000032:analysis*
chemical_list: D059808:Polyphenols
keywords: High-resolution mass spectrometry; Liquid chromatography; Polyphenols; Strawberry; Untargeted profiling