Theoretical and Experimental ³¹P NMR and ESI-MS Study of Hg²⁺ Binding to Fenitrothion

We present the theoretical and experimental results of ³¹P NMR and low energy CID MS/MS study of Hg²⁺ binding to fenitrothion (FN). The calculated ³¹P NMR chemical shifts order for FN with Hg²⁺ complex is in good agreement with experimental ³¹P NMR chemical shifts order. The experimental and theoretical ³¹P NMR study of organophosphorus pesticide with Hg²⁺ gives to important information for organophosphorus pesticide metal complexes. ESI-MS and low energy CID MS/MS experiments of Hg²⁺-FN complexes combined with accurate mass measurements give insight into the metal localization and allow unambiguous identification of fragments and hydrolysis products