UVPD Spectroscopy of Differential Mobility-Selected Prototropic Isomers of Rivaroxaban.
J Phys Chem A
; 125(37): 8187-8195, 2021 Sep 23.
Article
em En
| MEDLINE
| ID: mdl-34432451
ABSTRACT
Two ion populations of protonated Rivaroxaban, [C19H18ClN3O5S + H]+, are separated under pure N2 conditions using differential mobility spectrometry prior to characterization in a hybrid triple quadrupole linear ion trap mass spectrometer. These populations are attributed to bare protonated Rivaroxaban and to a proton-bound Rivaroxaban-ammonia complex, which dissociates prior to mass-selecting the parent ion. Ultraviolet photodissociation (UVPD) and collision-induced dissociation (CID) studies indicate that both protonated Rivaroxaban ion populations are comprised of the computed global minimum prototropic isomer. Two ion populations are also observed when the collision environment is modified with 1.5% (v/v) acetonitrile. In this case, the protonated Rivaroxaban ion populations are produced by the dissociation of the ammonium complex and by the dissociation of a proton-bound Rivaroxaban-acetonitrile complex prior to mass selection. Again, both populations exhibit a similar CID behavior; however, UVPD spectra indicate that the two ion populations are associated with different prototropic isomers. The experimentally acquired spectra are compared with computed spectra and are assigned to two prototropic isomers that exhibit proton sharing between distal oxygen centers.
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Prótons
/
Raios Ultravioleta
/
Rivaroxabana
Idioma:
En
Ano de publicação:
2021
Tipo de documento:
Article