000151967 001__ 151967 000151967 005__ 20251017144615.0 000151967 0247_ $$2doi$$a10.1016/j.talanta.2021.122632 000151967 0248_ $$2sideral$$a126136 000151967 037__ $$aART-2021-126136 000151967 041__ $$aeng 000151967 100__ $$0(orcid)0000-0003-2638-9221$$aCanellas Aguareles, E.$$uUniversidad de Zaragoza 000151967 245__ $$aThe application of ion mobility time of flight mass spectrometry to elucidate neo-formed compounds derived from polyurethane adhesives used in champagne cork stoppers 000151967 260__ $$c2021 000151967 5060_ $$aAccess copy available to the general public$$fUnrestricted 000151967 5203_ $$aPolyurethane 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). 000151967 536__ $$9info:eu-repo/grantAgreement/ES/DGA-FSE/T53-20R$$9info:eu-repo/grantAgreement/ES/MICINN/RTI2018-097805-B-I00 000151967 540__ $$9info:eu-repo/semantics/openAccess$$aby-nc-nd$$uhttps://creativecommons.org/licenses/by-nc-nd/4.0/deed.es 000151967 590__ $$a6.556$$b2021 000151967 591__ $$aCHEMISTRY, ANALYTICAL$$b11 / 87 = 0.126$$c2021$$dQ1$$eT1 000151967 592__ $$a0.983$$b2021 000151967 593__ $$aSpectroscopy$$c2021$$dQ1 000151967 593__ $$aAnalytical Chemistry$$c2021$$dQ1 000151967 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion 000151967 700__ $$0(orcid)0000-0002-8765-4319$$aVera Estacho, P.$$uUniversidad de Zaragoza 000151967 700__ $$0(orcid)0000-0003-2685-5739$$aNerin de la Puerta, C.$$uUniversidad de Zaragoza 000151967 700__ $$aGoshawk J. 000151967 700__ $$aDreolin N. 000151967 7102_ $$12009$$2750$$aUniversidad de Zaragoza$$bDpto. Química Analítica$$cÁrea Química Analítica 000151967 7102_ $$12009$$2X$$aUniversidad de Zaragoza$$bDpto. Química Analítica$$cProy. investigación HVA 000151967 773__ $$g234 (2021), 122632 [9 pp.]$$pTalanta$$tTalanta$$x0039-9140 000151967 8564_ $$s4260007$$uhttps://zaguan.unizar.es/record/151967/files/texto_completo.pdf$$yVersión publicada 000151967 8564_ $$s2462566$$uhttps://zaguan.unizar.es/record/151967/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada 000151967 909CO $$ooai:zaguan.unizar.es:151967$$particulos$$pdriver 000151967 951__ $$a2025-10-17-14:18:55 000151967 980__ $$aARTICLE