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https://doi.org/10.37358/Rev.Chim.1949

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Revista de Chimie (Rev. Chim.), Year 2015, Volume 66, Issue 10,





MIHAI-COSMIN PASCARIU, MIRCEA NICULESCU, DRAGOS BELENGEANU, ALINA SERB, LORETA-ANDREA BOZIN,CARMEN MANUELA MITAR,IOANA RAMONA CIOPANOIU, ALFA XENIA LUPEA
Radical Cations in EI-MS Analysis of Drugs
I. Riboflavin, epinephrine, chloramphenicol, metronidazole and dipyridamole

Abstract:

To better understand the behavior of riboflavin, epinephrine, chloramphenicol, metronidazole and dipyridamole under electron ionization mass spectrometric conditions, we have performed quantum chemical calculations on their radical cations, using both RM1 (Recife Model 1) and PM7 (Parameterized Model 7) semi-empirical methods. These attempts were generally aimed at explaining the shapes of their respective EI-MS spectra, especially regarding the high intensity of some fragmentation ions obtained in positive mode ionization. Keywords: vicinal groups, radical cations, computational chemistry, RM1 and PM7 semi-empirical methods, electron ionization mass spectrometry


Issue: 2015, Volume 66, Issue 10
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