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Mass spectrometry in structural and stereochemical problems—CCXXII: Delineation of competing fragmentation pathways of complex molecules from a study of metastable ion transitions of deuterated derivatives
Author(s) -
Smith D. H.,
Duffield A. M.,
Djerassi Carl
Publication year - 1973
Publication title -
organic mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.475
H-Index - 121
eISSN - 1096-9888
pISSN - 0030-493X
DOI - 10.1002/oms.1210070402
Subject(s) - fragmentation (computing) , chemistry , mass spectrum , ion , metastability , molecule , mass spectrometry , deuterium , polyatomic ion , computational chemistry , organic chemistry , chromatography , atomic physics , physics , computer science , operating system
Abstract Data on defocused metastable ions have been obtained for a series of structurally significant fragment ions in the mass spectra of the estrogenic steroid, estrone methyl ether and the alkaloid tropine. These data, in conjunction with measurements on defocused metastable ions in the mass spectra of isotopically labeled analogs and complete high resolution mass spectra provide important insights into the details of fragmentation processes, specifically: (a) an enumeration and determination of the frequent multiple origins of fragment ions in the mass spectra of such complex molecules, (b) specification of skeletal atoms lost and retained in concerted (one step) processes, and at each step of stepwise processes, leading to a particular fragment ion and (c) information on the relative contributions of concerted and stepwise processes resulting in the genesis of a given ion.