title: Metabolomic approaches for orange origin discrimination by ultra-high performance liquid chromatography coupled to quadrupole time-of-flight mass spectrometry.
abstract: In this work, hybrid quadrupole time-of-flight mass spectrometer (QTOF MS) coupled to ultra high performance liquid chromatography (UHPLC) has been used for biomarkers identification for correct authentication of Valencia (Spain) oranges. Differentiation from foreign Argentinean, Brazilian and South African oranges has been carried out using XCMS application and multivariate analysis to UHPLC-(Q)TOF MS data acquired in both, positive and negative ionisation modes. Several markers have been found and corroborated by analysing two seasons samples. A seasonal independent marker was found and its structure elucidated using accurate mass data and MS(E) fragmentation spectrum information. Empirical formula was searched in Reaxys database applying sub-structure filtering from the fragments obtained. Three possible structures were found and citrusin D, a compound present in sweet oranges, has been identified as the most plausible as it fits better with the product ion scan performed for this compound. As a result of data obtained in this work, citrusin D is suggested as a potential marker to distinguish the geographic origin of oranges.
authors.affiliation: Research Institute for Pesticides and Water, University Jaume I, Av. Sos Baynat S/N, 12071 Castellón, Spain.
authors.forename: Ramon
authors.initials: R
authors.lastname: Díaz
authors.affiliation: Bioanalysis and Analytical Services Research Group, Neuropsychopharmacology Research Program, IMIM-Hospital del Mar, Barcelona, Spain.
authors.forename: Oscar J
authors.initials: OJ
authors.lastname: Pozo
authors.affiliation: Research Institute for Pesticides and Water, University Jaume I, Av. Sos Baynat S/N, 12071 Castellón, Spain. Electronic address: sanchoj@uji.es.
authors.forename: Juan V
authors.initials: JV
authors.lastname: Sancho
authors.affiliation: Research Institute for Pesticides and Water, University Jaume I, Av. Sos Baynat S/N, 12071 Castellón, Spain.
authors.forename: Félix
authors.initials: F
authors.lastname: Hernández
mesh_terms: D002851:Chromatography, High Pressure Liquid / Q000379:methods*; D032084:Citrus sinensis / Q000737:chemistry*; D013058:Mass Spectrometry / Q000379:methods*; D055432:Metabolomics / Q000379:methods*; D008970:Molecular Weight
keywords: Citrusin D; Foodomics; MS(E); Metabolomics; Orange origin authentication; UHPLC-(Q)TOF MS