The application of ion mobility time of flight mass spectrometry to elucidate neo-formed compounds derived from polyurethane adhesives used in champagne cork stoppers

Canellas Aguareles, E. (Universidad de Zaragoza) ; Vera Estacho, P. (Universidad de Zaragoza) ; Nerin de la Puerta, C. (Universidad de Zaragoza) ; Goshawk J. ; Dreolin N.

Resumen: Polyurethane adhesives are used to bond agglomerated cork and natural disk cork to produce cork stoppers that are used in champagne bottles. These adhesives are manufactured by reacting polyols with an excess of diisocyanates. Isocyanates are highly reactive compounds that have a propensity to form non-intentionally added substances (NIAS) in the end product. In this work, ion mobility-time of flight-mass spectrometry was used to elucidate such NIAS, through the comparison of accurate mass spectra with the fragmentation patterns of proposed candidates. Twelve neo-formed compounds, including amines, amides and urethanes, resulting from the reaction of isocyanates with acetic acid and ethanol used as food simulants, were identified. Additionally, markers from champagne vs. champagne after its exposure to the adhesive were investigated using the supervised multivariate analysis method of Orthogonal Projection to Latent Structures – Discriminant Analysis. Four neo-formed compounds, resulting from the reaction of diisocyanates with malic acid or tartaric acid contained in the champagne, were identified for the first time in this work. All of the compounds identified were subsequently quantified using ultra-high pressure liquid chromatography coupled to a triple quadrupole mass spectrometer. Limits of detection were below 5 µg/kg in the food simulants and below 30 µg/kg in champagne samples. Migration levels ranged from 70 to 721 µg/kg, with most of them exceeding the specific migration limit established for Cramer class III compound (90 µg/kg).

Idioma: Inglés

DOI: 10.1016/j.talanta.2021.122632

Año: 2021

Publicado en: Talanta 234 (2021), 122632 [9 pp.]
ISSN: 0039-9140

Factor impacto JCR: 6.556 (2021)

Categ. JCR: CHEMISTRY, ANALYTICAL rank: 11 / 87 = 0.126 (2021) - Q1 - T1

Factor impacto SCIMAGO: 0.983 - Spectroscopy (Q1) - Analytical Chemistry (Q1)

Financiación: info:eu-repo/grantAgreement/ES/DGA-FSE/T53-20R
Financiación: info:eu-repo/grantAgreement/ES/MICINN/RTI2018-097805-B-I00

Tipo y forma: Article (Published version)

Área (Departamento): Área Química Analítica (Dpto. Química Analítica)
Área (Departamento): Proy. investigación HVA (Dpto. Química Analítica)