title: Insight into virgin olive oil secoiridoids characterization by high-resolution mass spectrometry and accurate mass measurements.
abstract: With the aim to enhance characterization of virgin olive oil (VOO), high resolution mass spectrometry (HRMS) and high resolution tandem mass spectrometry (HRMS/MS), in positive and negative electrospray ionization (ESI) modes, coupled to fused-core reverse phase chromatography, were applied to distinct VOO phenolic extracts after the optimization of chromatographic conditions, ESI and fragmentation parameters. HRMS, but also HRMS/MS resulted fundamental to progress in secoiridoids structural elucidation. The former revealed that the secoiridoid composition of VOO was far more complicated than previously reported, while the latter helped clarify product ion elemental composition allowing new fragmentations, in addition to those reported in the literature, to be put forward. In particular, for the first time, different product ions with the same nominal mass were unequivocally identified in the spectra of secoiridoid compounds, confirming the greater capacity of HRMS/MS to clarify structure than low-resolution MS. Furthermore, and differing from previous studies, the multiple isomers of the main VOO secoiridoids could be differentiated on the basis of their HR product ion spectra in positive mode.
authors.affiliation: Food Science and Nutrition Department, XaRTA (Catalonian Reference Network on Food Technology), University of Barcelona, Food and Nutrition Torribera Campus, Av. Prat de la Riba, 171, 08028, S.ta Coloma de Gramenet, Spain. stefaniavichi@ub.edu
authors.forename: Stefania
authors.initials: S
authors.lastname: Vichi
authors.forename: Nuria
authors.initials: N
authors.lastname: Cortés-Francisco
authors.forename: Josep
authors.initials: J
authors.lastname: Caixach
mesh_terms: D056148:Chromatography, Reverse-Phase / Q000379:methods; D005960:Glucosides / Q000032:analysis / Q000737:chemistry; D057888:Iridoid Glucosides; D039823:Iridoids / Q000032:analysis* / Q000737:chemistry; D007536:Isomerism; D000069463:Olive Oil; D010100:Oxygen / Q000737:chemistry; D010938:Plant Oils / Q000737:chemistry*; D011714:Pyrans / Q000032:analysis / Q000737:chemistry; D053719:Tandem Mass Spectrometry / Q000379:methods*
chemical_list: D005960:Glucosides; D057888:Iridoid Glucosides; D039823:Iridoids; D000069463:Olive Oil; D010938:Plant Oils; D011714:Pyrans; C002769:oleuropein; C000352:elenolic acid; C445380:ligstroside; D010100:Oxygen
keywords: Fused-core reverse phase chromatography; HRMS/MS; High resolution mass spectrometry (HRMS); Olive oil phenols; Orbitrap; Secoiridoids