Collision-induced fragmentation of the [M + Na]⁺ and [M + H]⁺ ions generated from 3-[4-bis-N,N-(2-chloroethyl)aminophenyl]acetates in the estrane series under electrospray/ionization was studied. Some regularities in fragmentation pathways depending on the nature of functional groups were established. Formation of the [(M + Na) NaCl]⁺ ions along with [(M + Na) –HCl]⁺ ions from the [M + Na]⁺ ions was explained using quantum chemical calculations for some simplified models.

Keywords: configuration, estrane, 3-[4-bis-N,N-(2-chloroethyl)aminophenyl]acetate, electrospray/ionization, tandem mass spectrometry, collision-induced dissociation, quantum chemical calculations, Gaussian 98