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Title: | Characterization of organic isomers: CID fragmentation technique on protonated hydroxybenzophenone isomers |
Authors: | Dávalos, J.Z. ![]() |
Keywords: | Isomers Hydroxybenzophenone Protonation Fragmentation ESI-MS CID DFT calculations |
Issue Date: | 2-Oct-2020 |
Publisher: | Arkat USA |
Citation: | Arkivoc 2020(ii): 53-60 (2020) |
Abstract: | We 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). |
Description: | 8 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 |
URI: | http://hdl.handle.net/10261/228790 |
Identifiers: | doi: 10.24820/ARK.5550190.P011.102 issn: 1551-7012 |
Appears in Collections: | (IQFR) Artículos |
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