000127113 001__ 127113 000127113 005__ 20241125101155.0 000127113 0247_ $$2doi$$a10.1021/acs.analchem.2c05389 000127113 0248_ $$2sideral$$a134503 000127113 037__ $$aART-2023-134503 000127113 041__ $$aeng 000127113 100__ $$aSu, Q. 000127113 245__ $$aCombination of structure databases, In silico fragmentation, and MS/MS libraries for untargeted screening of non-volatile migrants from recycled high-density polyethylene milk bottles 000127113 260__ $$c2023 000127113 5060_ $$aAccess copy available to the general public$$fUnrestricted 000127113 5203_ $$aChemical contamination is one of the major obstacles for mechanical recycling of plastics. In this article, we built and open-sourced an in-house MS/MS library containing more than 500 plastic-related chemicals and developed mspcompiler, an R package, for the compilation of various libraries. We then proposed a workflow to process untargeted screening data acquired by liquid chromatography high-resolution mass spectrometry. These tools were subsequently employed to data originating from recycled high-density polyethylene (rHDPE) obtained from milk bottles. A total of 83 compounds were identified, with 66 easily annotated by making use of our in-house MS/MS libraries and the mspcompiler R package. In silico fragmentation combined with data obtained from gas chromatography–mass spectrometry and lists of chemicals related to plastics were used to identify those remaining unknown. A pseudo-multiple reaction monitoring method was also applied to sensitively target and screen the identified chemicals in the samples. Quantification results demonstrated that a good sorting of postconsumer materials and a better recycling technology may be necessary for food contact applications. Removal or reduction of non-volatile substances, such as octocrylene and 2-ethylhexyl-4-methoxycinnamate, is still challenging but vital for the safe use of rHDPE as food contact materials. 000127113 536__ $$9info:eu-repo/grantAgreement/ES/DGA-FSE/T53-20R$$9info:eu-repo/grantAgreement/ES/MINECO/RTI2018-097805-B-I00 000127113 540__ $$9info:eu-repo/semantics/openAccess$$aby$$uhttp://creativecommons.org/licenses/by/3.0/es/ 000127113 590__ $$a6.8$$b2023 000127113 592__ $$a1.621$$b2023 000127113 591__ $$aCHEMISTRY, ANALYTICAL$$b6 / 106 = 0.057$$c2023$$dQ1$$eT1 000127113 593__ $$aAnalytical Chemistry$$c2023$$dQ1 000127113 594__ $$a12.1$$b2023 000127113 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion 000127113 700__ $$0(orcid)0000-0002-8765-4319$$aVera, P.$$uUniversidad de Zaragoza 000127113 700__ $$0(orcid)0000-0003-2685-5739$$aNerín, C.$$uUniversidad de Zaragoza 000127113 7102_ $$12009$$2750$$aUniversidad de Zaragoza$$bDpto. Química Analítica$$cÁrea Química Analítica 000127113 773__ $$g95, 23 (2023), 8780-8788$$pAnal. chem.$$tANALYTICAL CHEMISTRY$$x0003-2700 000127113 8564_ $$s2018253$$uhttps://zaguan.unizar.es/record/127113/files/texto_completo.pdf$$yVersión publicada 000127113 8564_ $$s3183229$$uhttps://zaguan.unizar.es/record/127113/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada 000127113 909CO $$ooai:zaguan.unizar.es:127113$$particulos$$pdriver 000127113 951__ $$a2024-11-22-12:08:41 000127113 980__ $$aARTICLE