ESI-MS/MS and DFT Computations on Negative and Positive Ions from 4-Aminoalkyl-3-hydroxy-1,2,5-oxadiazoles Featuring a Novel Heterocyclic Biomimetic of the Carboxyl Group

摘要

Computations predict that a mixture of isomeric [M + H]~+ ions will be formed upon ESI of the aminoalkylhydroxyfurazans. The loss of NH_3 is the predominant process upon CID of the longer chain aminoalkylhydroxyfurazans (n = 3 and 4). At 5 eV CID, formation from m/z 116 of the prominent product ions at m/z 86 and 58 is consistent with the low barriers computed for successive bond heterolysis and homolysis.