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Description
  • Structure and unimolecular reactivity of protonated para-aminophenol generated by the electrospray ionization were studied by means of mass spectrometry, IRMPD spectroscopy and DFT calculation. It is revealed that protonation of para-aminophenol takes place at the nitrogen atom. Under the conditions of the IRMPD experiment, thermodynamically favored elimination of the water molecule is observed, whereas under the CID experiment kinetically favored elimination of ammonia prevails. The IRMPD spectrum as well as all fragmentation pathways are rationalized based on DFT calculations.
  • Structure and unimolecular reactivity of protonated para-aminophenol generated by the electrospray ionization were studied by means of mass spectrometry, IRMPD spectroscopy and DFT calculation. It is revealed that protonation of para-aminophenol takes place at the nitrogen atom. Under the conditions of the IRMPD experiment, thermodynamically favored elimination of the water molecule is observed, whereas under the CID experiment kinetically favored elimination of ammonia prevails. The IRMPD spectrum as well as all fragmentation pathways are rationalized based on DFT calculations. (en)
Title
  • Protonation sites and fragmentations of para-aminophenol
  • Protonation sites and fragmentations of para-aminophenol (en)
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  • Protonation sites and fragmentations of para-aminophenol
  • Protonation sites and fragmentations of para-aminophenol (en)
skos:notation
  • RIV/00216208:11310/13:10159275!RIV14-MSM-11310___
http://linked.open...avai/predkladatel
http://linked.open...avai/riv/aktivita
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  • I, O
http://linked.open...iv/cisloPeriodika
  • March
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http://linked.open...aciTvurceVysledku
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  • 100573
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  • RIV/00216208:11310/13:10159275
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  • reaction mechanism; protonation; IRMPD spectroscopy; hydrogen migration; DFT calculations; collision induced dissociation (en)
http://linked.open.../riv/klicoveSlovo
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  • NL - Nizozemsko
http://linked.open...ontrolniKodProRIV
  • [A8AE247A6D12]
http://linked.open...i/riv/nazevZdroje
  • International Journal of Mass Spectrometry
http://linked.open...in/vavai/riv/obor
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  • 337
http://linked.open...iv/tvurceVysledku
  • Barták, Petr
  • Bednář, Petr
  • Lemr, Karel
  • Nováková, Petra
  • Papoušková, Barbora
  • Skopalová, Jana
  • Váňa, Jiří
  • Kurka, Ondřej
  • Kučera, Lukáš
  • Švecová, Hana
  • Marková, Eva
  • Roithová, Jana
  • Macíková, Pavla
  • Janková, Štěpánka
  • Škríba, Anton
  • Fryčák, Petr
http://linked.open...ain/vavai/riv/wos
  • 000316427700003
issn
  • 1387-3806
number of pages
http://bibframe.org/vocab/doi
  • 10.1016/j.ijms.2012.12.007
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  • 11310
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