Before the inclusion complex was investigated by ESI–MS, the β-CD and drug molecules: propiconazole (PCZ) and propiconazole nitrate (NO3PCZ) were analyzed individually CX-5461 price to check their purity in order to contrast the relative CID energies between β-CD and its complex. The formation of the molecular ion by ESI–MS occurs only in positive mode and therefore only positive ions were analyzed. It is most likely that the proton will be retained onto the nitrogen atom of the 1,2,4-triazole heterocycle of PCZ molecule. The ESI–MS spectrum for PCZ in methanol

solutions is shown in Fig. 5, and the zoom isotope peaks of PCZ isomers are also shown as an inset in the figure. Specifically for PCZ molecules (mixture of four stereoisomers) there is an observation PD0332991 price that the isomers arise

at m/z 342 and 344. Besides the formation of the propiconazole species one may observe the low intensity peaks at m/z 364 and 707, which can be attributed to sodium PCZ adduct and later to the sodium adduct of the two associated PCZ molecule. The ESI–MS analysis of NO3PCZ in water methanol mixture (1:1 v/v) (Fig. 6) revealed the formation of proton charged propiconazole nitrate at m/z=405, which confirms that the nitration reaction of PCZ was successfully carried out and click here can be observed by this technique. Fig. 7 shows ESI-MS spectrum of β-CD–NO3PCZ inclusion complex in water methanol mixture (1:1 v/v), where the most abundant peak at m/z 1157 corresponds to β-CD sodium adduct, while a peak at 1199m/z can be attributed to NO3CD. The peak at m/z 1540 corresponds to [β-CD–NO3PCZ+H+]+

which directly confirmed the 1:1 complex formation between β-CD and NO3PCZ. In order to obtain information on the binding strength of the non-covalent complex, MS/MS experiments on β-CD, PCZ, NO3PCZ and their inclusion complexes were performed. The tandem mass spectra in the positive ion mode for the PCZ ions at the collision energy of 30 eV (Fig. 8) revealed a major peak at m/z 158 which can be attributed to C7H5Cl2 fragment from PCZ and the other small peaks, resulting solely, from PCZ fragmentation ( Fig. 9). The tandem mass spectra in the positive ion mode for the NO3PCZ ions at the collision energy of 30 eV are shown in Fig. 10. The peaks resulting from NO3PCZ fragmentation are observed at m/z 219, 259, 306 and 319, assigned to the structures from Fig. 11. A confirmatory experiment of the formation of [β-CD–NO3PCZ+H+]+ complex, made using different relative collision energies (10–50 eV), put out its specific peak at m/z 1540 ( Fig. 12). The peak at m/z 1197 observed on MS spectrum in Fig.