Multi-isotopic modelling of mass spectra: a procedure for verification of the fragmentation hypothesis for the organometallic and coordination compounds

Interpretations of mass spectra usually depend on explanations of the molecular structure by determination of the fragmentation ions structures. Therefore, identification of fragmentation ions formulas is an initial step of such investigations. It seems that multi-isotopic modelling of all ions proposed in fragmentation data should lead to the theoretical mass spectrum. Good adjustment of experimental and predicted spectra proves the validity of the fragmentation table, whose contents are recognised as fragmentation hypothesis. This means that multi-isotopic modelling is a helpful tool for verification of proposed fragmentation data. Applications of the method are presented for 1,1′,2,2′,3,3′-hexachloro-ferrocene, C₁₀H₄Cl₆Fe, and bis(dibutyldithiophosphate)-zinc(II), [(C₄H₉O)₂PS₂]₂Zn.