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Characterization of organic isomers: CID fragmentation technique on protonated hydroxybenzophenone isomers

AuthorsDávalos, J.Z. CSIC ORCID ; Carlos, Luis R.; Loro, Héctor R.; Lago, A.F.
DFT calculations
Issue Date2-Oct-2020
PublisherArkat USA
CitationArkivoc 2020(ii): 53-60 (2020)
AbstractWe have studied the fragmentation dynamics of the protonated 2-, 3- and 4-hydroxybenzophenones (2H, 3H and 4H, 191 m/z) obtained by CID (“Collision Induced Dissociation”) technique coupled to Mass Spectrometer with electrospray source (MS-ESI). The CID-fragmentation patterns involve the C7OH5 (105 m/z) and C7O2H5 (121 m/z) cations, for which the intensity ratio is typical to the isomer considered. 2H and 3H yield preferably C7O2H5 (121 m/z) and C7OH5 (105 m/z) respectively, while 4H yields both cations in similar quantity. The fragmentation pathways were analyzed and discussed, taking into account the “model of free-proton” and results from computational calculations at B3LYP/6-311++G(d,p) level of theory. CID/MS-ESI fragmentation technique employed to characterize hydroxybenzophenone isomers. Main structures in the spectrum: Parent cation (199 m/z), C7O2H5 (121 m/z), C7OH5 (105 m/z).
Description8 pags., 7 figs. -- This manuscript is dedicated to Prof. José M. Riveros
Publisher version (URL)http://dx.doi.org/10.24820/ARK.5550190.P011.102
Identifiersdoi: 10.24820/ARK.5550190.P011.102
issn: 1551-7012
Appears in Collections:(IQFR) Artículos
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