A Triple Quadrupole and a Hybrid Quadrupole Orbitrap Mass Spectrometer in Comparison for Polyphenol Quantitation.

Liquid chromatography coupled to low-resolution mass spectrometry (LRMS) has historically been a popular approach for compound quantitation. Recently, high-resolution mass spectrometry (HRMS) technical developments led to the introduction of new approaches for quantitative analysis. Whereas the performances of HRMS have been largely assessed for qualitative purposes, there are still questions about its suitability for quantitative analysis. Several papers on LRMS and HRMS comparison have been published; however, none of them was applied to polyphenol quantitation. In this work, a comparison between HRMS, operated in data-dependent acquisition mode, and LRMS, operated in selected-reaction-monitoring mode, was performed for polyphenol quantitation in wine. The two techniques were evaluated in terms of sensitivity, linearity range, matrix effect, and precision, showing the better performances of HRMS. The suitability of HRMS for quantitation purposes as well as qualitative screening makes HRMS the new technique of choice for both targeted and untargeted analysis.

[1]  Hugues Henry,et al.  Comparison between a high-resolution single-stage Orbitrap and a triple quadrupole mass spectrometer for quantitative analyses of drugs. , 2012, Rapid communications in mass spectrometry : RCM.

[2]  R. Bottini,et al.  High-throughput method based on quick, easy, cheap, effective, rugged and safe followed by liquid chromatography-multi-wavelength detection for the quantification of multiclass polyphenols in wines. , 2014, Journal of chromatography. A.

[3]  A Kaufmann,et al.  Determination of nitrofuran and chloramphenicol residues by high resolution mass spectrometry versus tandem quadrupole mass spectrometry. , 2015, Analytica chimica acta.

[4]  P. Kebarle,et al.  From ions in solution to ions in the gas phase - the mechanism of electrospray mass spectrometry , 1993 .

[5]  L. Mondello,et al.  Comprehensive two-dimensional liquid chromatography-tandem mass spectrometry for the simultaneous determination of wine polyphenols and target contaminants. , 2016, Journal of chromatography. A.

[6]  Michael Thompson,et al.  Standard additions: myth and reality. , 2008, The Analyst.

[7]  A. Kaufmann,et al.  Quantitative and confirmative performance of liquid chromatography coupled to high-resolution mass spectrometry compared to tandem mass spectrometry. , 2011, Rapid communications in mass spectrometry : RCM.

[8]  A Kaufmann,et al.  Post-interface signal suppression, a phenomenon observed in a single-stage Orbitrap mass spectrometer coupled to an electrospray interfaced liquid chromatograph. , 2010, Rapid communications in mass spectrometry : RCM.

[9]  C. Enke,et al.  Practical implications of some recent studies in electrospray ionization fundamentals. , 2001, Mass spectrometry reviews.

[10]  B. Le Bizec,et al.  Comparative study of low- versus high-resolution liquid chromatography-mass spectrometric strategies for measuring perfluorinated contaminants in fish , 2011, Food additives & contaminants. Part A, Chemistry, analysis, control, exposure & risk assessment.

[11]  U. Brinkman,et al.  Liquid chromatography with triple-quadrupole or quadrupole-time of flight mass spectrometry for screening and confirmation of residues of pharmaceuticals in water , 2004, Analytical and bioanalytical chemistry.

[12]  Yuan-Qing Xia,et al.  It is time for a paradigm shift in drug discovery bioanalysis: from SRM to HRMS. , 2011, Journal of mass spectrometry : JMS.

[13]  M. Bartlett,et al.  Quantitative liquid chromatography/time-of-flight mass spectrometry. , 2007, Biomedical chromatography : BMC.

[14]  M. Nielen,et al.  The Assessment of Selectivity in Different Quadrupole-Orbitrap Mass Spectrometry Acquisition Modes , 2015, Journal of The American Society for Mass Spectrometry.

[15]  B. Rochat.  Quantitative/qualitative analysis using LC-HRMS: the fundamental step forward for clinical laboratories and clinical practice. , 2012, Bioanalysis.

[16]  Fabio Garofolo,et al.  Large-molecule quantification: sensitivity and selectivity head-to-head comparison of triple quadrupole with Q-TOF. , 2013, Bioanalysis.

[17]  Martin Krauss,et al.  LC–high resolution MS in environmental analysis: from target screening to the identification of unknowns , 2010, Analytical and bioanalytical chemistry.

[18]  N. Samyn,et al.  A quantitative, selective and fast ultra-high performance liquid chromatography tandem mass spectrometry method for the simultaneous analysis of 33 basic drugs in hair (amphetamines, cocaine, opiates, opioids and metabolites). , 2014, Journal of chromatography. B, Analytical technologies in the biomedical and life sciences.

[19]  A. Fernández-Alba,et al.  Liquid chromatography-high-resolution mass spectrometry for pesticide residue analysis in fruit and vegetables: screening and quantitative studies. , 2013, Journal of chromatography. A.

[20]  Roberto Romero-González,et al.  Comprehensive analysis of toxics (pesticides, veterinary drugs and mycotoxins) in food by UHPLC-MS , 2014 .

[21]  P. Schmitt‐Kopplin,et al.  Liquid chromatography-mass spectrometry in metabolomics research: mass analyzers in ultra high pressure liquid chromatography coupling. , 2013, Journal of chromatography. A.

[22]  G. Serreli,et al.  Characterization, phenolic profile, nitrogen compounds and antioxidant activity of Carignano wines , 2017 .

[23]  R. Grabic,et al.  Comparison of the quantitative performance of a Q-Exactive high-resolution mass spectrometer with that of a triple quadrupole tandem mass spectrometer for the analysis of illicit drugs in wastewater. , 2013, Rapid communications in mass spectrometry : RCM.

[24]  N. Sommerer,et al.  A High-Throughput UHPLC-QqQ-MS Method for Polyphenol Profiling in Rosé Wines , 2015, Molecules.

[25]  Nandkishor S. Chindarkar,et al.  Comparison of Different Time of Flight-Mass Spectrometry Modes for Small Molecule Quantitative Analysis. , 2015, Journal of analytical toxicology.

[26]  J. Marques,et al.  Quantification of polyphenols with potential antioxidant properties in wines using reverse phase HPLC. , 2008, Journal of separation science.

[27]  M. Pérez-Coello,et al.  Wine science in the metabolomics era , 2015 .

[28]  D. Perret,et al.  Quadrupole time-of-flight versus triple-quadrupole mass spectrometry for the determination of non-steroidal antiinflammatory drugs in surface water by liquid chromatography/tandem mass spectrometry. , 2003, Rapid communications in mass spectrometry : RCM.

[29]  A. Capriotti,et al.  Comprehensive polyphenol profiling of a strawberry extract (Fragaria × ananassa) by ultra-high-performance liquid chromatography coupled with high-resolution mass spectrometry , 2017, Analytical and Bioanalytical Chemistry.

[30]  Amadeo R. Fernández-Alba,et al.  Liquid chromatography Orbitrap mass spectrometry with simultaneous full scan and tandem MS/MS for highly selective pesticide residue analysis , 2015, Analytical and Bioanalytical Chemistry.

[31]  A. Capriotti,et al.  Liquid chromatography-high resolution mass spectrometry for the analysis of phytochemicals in vegetal-derived food and beverages. , 2017, Food research international.

[32]  K. Steppe,et al.  High-resolution Orbitrap mass spectrometry for the analysis of carotenoids in tomato fruit: validation and comparative evaluation towards UV–VIS and tandem mass spectrometry , 2014, Analytical and Bioanalytical Chemistry.

[33]  Oscar Núñez,et al.  Trends in LC-MS and LC-HRMS analysis and characterization of polyphenols in food , 2017 .

[34]  B. Rochat,et al.  Quantitative performance of a quadrupole-orbitrap-MS in targeted LC-MS determinations of small molecules. , 2016, Journal of pharmaceutical and biomedical analysis.

[35]  M. Wood,et al.  Multi-drug and metabolite quantification in postmortem blood by liquid chromatography-high-resolution mass spectrometry: comparison with nominal mass technology. , 2014, Journal of analytical toxicology.

[36]  Stephen J. Bruce,et al.  Analysis and quantification of vitamin D metabolites in serum by ultra-performance liquid chromatography coupled to tandem mass spectrometry and high-resolution mass spectrometry--a method comparison and validation. , 2013, Rapid communications in mass spectrometry : RCM.