Mass spectrometrical and quantum-chemical study of pentafluorophenylhydrazones.
Dušan BortňákDaniel PecherDaniel VéghMartin BrezaPeter MikušViktor MilataPublished in: Journal of mass spectrometry : JMS (2020)
Twenty-one pentafluorphenylhydrazones have been analyzed by means of tandem mass spectrometry (ESI MS/MS) conditions to compare their fragmentations with those ones obtained from quantum-chemical calculations of the hydrazone moiety depending on the substitution from the aldehyde site. The hydrazone N-N bond is disrupted under such conditions, and these results are in accordance with the facts that an electron-rich particle, such as an anion and or radical in a solution, can cause this disruption and simultaneous defluorination in para-position of the hydrazone part of the molecule.
Keyphrases
- ms ms
- tandem mass spectrometry
- ultra high performance liquid chromatography
- molecular dynamics
- high performance liquid chromatography
- liquid chromatography
- simultaneous determination
- gas chromatography
- monte carlo
- density functional theory
- solid phase extraction
- liquid chromatography tandem mass spectrometry
- high resolution
- high resolution mass spectrometry
- mass spectrometry
- ionic liquid
- molecular dynamics simulations
- resting state
- functional connectivity