Are benzoylium and nitrilium ions produced from substituted 2-arene-2-oxazolines during mass spectrometry? A study based on DFT calculations, QTAIM, and ESI-MS/MS.
Letícia da Silva BorgesJoão Henrique Carvalho BatistaLeandro BozziniCelso Donizete LourençoNorberto Peporine LopesGiuliano Cesar ClososkiRicardo VessecchiPublished in: Rapid communications in mass spectrometry : RCM (2022)
Our results can help to identify 2-arene-2-oxazoline derivatives by electrospray ionization tandem mass spectrometry (ESI-MS/MS), which can be applied for monitoring reactions through the identified diagnostic ions (product ions). Also, we can suggest that benzoylium and nitrilium ions emerge during fragmentation under CID conditions.
Keyphrases
- ms ms
- ultra high performance liquid chromatography
- tandem mass spectrometry
- water soluble
- high performance liquid chromatography
- liquid chromatography
- mass spectrometry
- quantum dots
- gas chromatography
- aqueous solution
- liquid chromatography tandem mass spectrometry
- simultaneous determination
- high resolution
- density functional theory
- molecular docking
- high resolution mass spectrometry
- molecular dynamics simulations