Electrospray Ionization Fourier Transform Mass Spectrometric Analysis of Wine

• Published in: Journal of agricultural and food chemistry Vol. 49; no. 12; pp. 5710 - 5718
• Main Authors: Cooper, Helen J, Marshall, Alan G
• Format: Journal Article
• Language: English
• Published: Washington, DC American Chemical Society 01.12.2001
• Subjects: Biological and medical sciences; Carbohydrates - analysis; Fermented food industries; Food industries; Fundamental and applied biological sciences. Psychology; Phenols - analysis; Spectrometry, Mass, Electrospray Ionization - methods; Spectroscopy, Fourier Transform Infrared; Wine - analysis; Wines and vinegars; Wine; Fourier transformation; Identification; Vitis vinifera; Electrospray; Trace element; Analysis method; Fruit crop; Vitidaceae; Ionization; Dicotyledones; Fingerprint method; Angiospermae; Classification; Spermatophyta; Chemical composition; Mass spectrometry
• ISSN: 0021-8561; 1520-5118
• DOI: 10.1021/jf0108516

Positive- and negative-ion electrospray ionization Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometry has been used for direct analysis of five wines (California Red, Corbiere, Zinfandel, Beaujolais, and Sauvignon Blanc), without any prior separation or purification steps. The high mass resolving power (typically m/Δm 50% ≥ 80000, in which Δm 50% is mass spectral peak full width at half-maximum peak height) and mass accuracy (≤1 ppm) of FT-ICR mass spectrometry make it ideal for the study of complex mixtures such as wine, because the components are simultaneously resolved and identified as to elemental composition. Moreover, the high dynamic range of the instrument is advantageous for identifying trace components. The positive-ion mass spectra obtained from the wines were somewhat similar and were dominated by sucrose and (for red wines) anthocyanins. More than 30 compounds (phenolics and carbohydrates) were identified. The negative-ion mass spectra exhibited much greater variation among different wines, with several compounds peculiar to each wine. Elemental compositions could be assigned with high confidence to 76−94% of negative ions of >10% relative abundance. The present results suggest that it may be possible to fingerprint a wine on the basis of its negative-ion ESI FT-ICR mass spectrum. Keywords: FTMS; FT-ICR; FTICR; mass spectrometry; electrospray ionization; ESI; exact mass; accurate mass; elemental composition; chemical formula; wine classification