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.
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