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revised on 13.08.2020 and posted on 13.08.2020by Yanghune Ha, Riccardo Spezia, Kihyung Song
We have studied how collision induced dissociation (CID) products and associated
mechanism are modified when a chemical group is modified by isolobal groups, and in
particular S, O, NH and CH2. At this end, we have considered protonated biotin (vitamin
B7) and corresponding oxybiotin, N-biotin and C-biotin, which have the same structures
except for one chemical group (the S in biotin which is substituted with the
aforementioned isolobal ones). Collisional simulations with Ar were performed to model
CID fragmentations and to have directly access to related mechanisms. Simulations have
shown that the CID fragmentation of the four compounds were similar and the resulting
fragments involve in a similar way the isolobal groups. Details on the mechanisms as
obtained from simulations are reported and discussed. This result shows that it is possible
in principle to predict, with a reasonable confidence, mass spectra of unknown molecules
based on mass spectrum of the known one when isolobal modifications are done.