title: Multiclass semi-volatile compounds determination in wine by gas chromatography accurate time-of-flight mass spectrometry.
abstract: The performance of gas chromatography (GC) with accurate, high resolution mass spectrometry (HRMS) for the determination of a group of 39 semi-volatile compounds related to wine quality (pesticide residues, phenolic off-flavours, phenolic pollutants and bioactive stilbenes) is investigated. Solid-phase extraction (SPE) was used as extraction technique, previously to acetylation (phenolic compounds) and dispersive liquid-liquid microextraction (DLLME) concentration. Compounds were determined by GC coupled to a quadrupole time-of-flight (QTOF) MS system through an electron ionization (EI) source. The final method attained limits of quantification (LOQs) at the very low ng mL(-1) level, covering the range of expected concentrations for target compounds in red and white wines. For 38 out of 39 compounds, performance of sample preparation and determination steps were hardly affected by the wine matrix; thus, accurate recoveries were achieved by using pseudo-external calibration. Levels of target compounds in a set of 25 wine samples are reported. The capabilities of the described approach for the post-run identification of species not considered during method development, without retention time information, are illustrated and discussed with selected examples of compounds from different classes.
authors.affiliation: Departamento de Química Analítica, Nutrición y Bromatología, Instituto de Investigación y Análisis Alimentario (IIAA), Universidad de Santiago de Compostela, Santiago de Compostela 15782, Spain.
authors.forename: T
authors.initials: T
authors.lastname: Rodríguez-Cabo
authors.affiliation: Departamento de Química Analítica, Nutrición y Bromatología, Instituto de Investigación y Análisis Alimentario (IIAA), Universidad de Santiago de Compostela, Santiago de Compostela 15782, Spain. Electronic address: isaac.rodriguez@usc.es.
authors.forename: I
authors.initials: I
authors.lastname: Rodríguez
authors.affiliation: Departamento de Química Analítica, Nutrición y Bromatología, Instituto de Investigación y Análisis Alimentario (IIAA), Universidad de Santiago de Compostela, Santiago de Compostela 15782, Spain.
authors.forename: M
authors.initials: M
authors.lastname: Ramil
authors.affiliation: Departamento de Química Analítica, Nutrición y Bromatología, Instituto de Investigación y Análisis Alimentario (IIAA), Universidad de Santiago de Compostela, Santiago de Compostela 15782, Spain.
authors.forename: A
authors.initials: A
authors.lastname: Silva
authors.affiliation: Departamento de Química Analítica, Nutrición y Bromatología, Instituto de Investigación y Análisis Alimentario (IIAA), Universidad de Santiago de Compostela, Santiago de Compostela 15782, Spain.
authors.forename: R
authors.initials: R
authors.lastname: Cela
mesh_terms: D005504:Food Analysis / Q000379:methods*; D008401:Gas Chromatography-Mass Spectrometry; D059627:Liquid Phase Microextraction; D010636:Phenols / Q000032:analysis; D052616:Solid Phase Extraction; D013267:Stilbenes / Q000032:analysis; D055549:Volatile Organic Compounds / Q000032:analysis*; D014920:Wine / Q000032:analysis*
chemical_list: D010636:Phenols; D013267:Stilbenes; D055549:Volatile Organic Compounds
keywords: Accurate time-of-flight mass spectrometry; Pesticides; Phenols; Screening; Wine analysis