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The growing need for their structural assignment, as well as the need for the development of the detection and screening methods, provides the motivation to understand their fundamental properties and reactivity. Here, we investigated the decomposition of protonated ronidazole [Roni+H]+ in low-energy and high-energy collision-induced dissociation (CID) experiments. Quantum chemical calculations showed that the main fragmentation channels involve intramolecular proton transfer from nitroimidazole to its side chain followed by a release of NH2CO2H, which can proceed via two pathways involving transfer of H+ from (1) the N3 position via a barrier of TS2 of 0.97 eV, followed by the rupture of the C\u2013O bond with a thermodynamic threshold of 2.40 eV; and (2) the \u2013CH3 group via a higher barrier of 2.77 eV, but with a slightly lower thermodynamic threshold of 2.24 eV. Electrospray ionization of ronidazole using deuterated solvents showed that in low-energy CID, only pathway (1) proceeds, and in high-energy CID, both channels proceed with contributions of 81% and 19%. While both of the pathways are associated with small kinetic energy release of 10\u201323 meV, further release of the NO\u2022 radical has a KER value of 339 meV.<\/jats:p>","DOI":"10.1063\/1.5118844","type":"journal-article","created":{"date-parts":[[2019,10,25]],"date-time":"2019-10-25T13:07:03Z","timestamp":1572008823000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":3,"title":["Decomposition of protonated ronidazole studied by low-energy and high-energy collision-induced dissociation and density functional theory"],"prefix":"10.1063","volume":"151","author":[{"given":"Sukanya","family":"Pandeti","sequence":"first","affiliation":[{"name":"Universit\u00e9 de Lyon; Universit\u00e9 Claude Bernard Lyon1; Institut de Physique des 2 Infinis de Lyon, CNRS\/IN2P3 UMR 5822 1 , 69622 Villeurbanne Cedex, France"},{"name":"Medicinal and Process Chemistry Division, CSIR-Central Drug Research Institute 2 , Lucknow-226 031, India"},{"name":"Analytical Chemistry and Mass Spectrometry Division, CSIR-Indian Institute of Chemical Technology 3 , Hyderabad 500 007, India"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8648-9924","authenticated-orcid":false,"given":"Jo\u00e3o","family":"Ameixa","sequence":"additional","affiliation":[{"name":"Institut f\u00fcr Ionenphysik und Angewandte Physik, Leopold Franzens Universit\u00e4t Innsbruck 4 , Technikerstrasse 25, 6020 Innsbruck, Austria"},{"name":"Laborat\u00f3rio de Colis\u00f5es At\u00f3micas e Moleculares, CEFITEC, Departamento de F\u00edsica, Faculdade de Ci\u00eancias e Tecnologia, Universidade NOVA de Lisboa, Campus de Caparica 5 , 2829\u2013516 Caparica, Portugal"}]},{"given":"Jusuf M.","family":"Khreis","sequence":"additional","affiliation":[{"name":"Institut f\u00fcr Ionenphysik und Angewandte Physik, Leopold Franzens Universit\u00e4t Innsbruck 4 , Technikerstrasse 25, 6020 Innsbruck, Austria"},{"name":"Center for Molecular Biosciences Innsbruck (CMBI), Leopold Franzens Universit\u00e4t Innsbruck 6 , Technikerstrasse 25, 6020 Innsbruck, Austria"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7472-0639","authenticated-orcid":false,"given":"Linda","family":"Feketeov\u00e1","sequence":"additional","affiliation":[{"name":"Universit\u00e9 de Lyon; Universit\u00e9 Claude Bernard Lyon1; Institut de Physique des 2 Infinis de Lyon, CNRS\/IN2P3 UMR 5822 1 , 69622 Villeurbanne Cedex, France"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9115-9233","authenticated-orcid":false,"given":"Fabien","family":"Chirot","sequence":"additional","affiliation":[{"name":"Universit\u00e9 de Lyon, Universit\u00e9 Claude Bernard Lyon 1, CNRS, UMR5280 Institut Sciences Analytiques 7 , 69100 Villeurbanne, France"}]},{"given":"Thota J.","family":"Reddy","sequence":"additional","affiliation":[{"name":"Analytical Chemistry and Mass Spectrometry Division, CSIR-Indian Institute of Chemical Technology 3 , Hyderabad 500 007, India"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9382-4310","authenticated-orcid":false,"given":"Hassan","family":"Abdoul-Carime","sequence":"additional","affiliation":[{"name":"Universit\u00e9 de Lyon; Universit\u00e9 Claude Bernard Lyon1; Institut de Physique des 2 Infinis de Lyon, CNRS\/IN2P3 UMR 5822 1 , 69622 Villeurbanne Cedex, France"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2182-2965","authenticated-orcid":false,"given":"Filipe","family":"Ferreira da Silva","sequence":"additional","affiliation":[{"name":"Laborat\u00f3rio de Colis\u00f5es At\u00f3micas e Moleculares, CEFITEC, Departamento de F\u00edsica, Faculdade de Ci\u00eancias e Tecnologia, Universidade NOVA de Lisboa, Campus de Caparica 5 , 2829\u2013516 Caparica, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6072-2070","authenticated-orcid":false,"given":"Stephan","family":"Denifl","sequence":"additional","affiliation":[{"name":"Institut f\u00fcr Ionenphysik und Angewandte Physik, Leopold Franzens Universit\u00e4t Innsbruck 4 , Technikerstrasse 25, 6020 Innsbruck, Austria"},{"name":"Center for Molecular Biosciences Innsbruck (CMBI), Leopold Franzens Universit\u00e4t Innsbruck 6 , Technikerstrasse 25, 6020 Innsbruck, Austria"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8044-0502","authenticated-orcid":false,"given":"Richard A. 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