Molecular Structure Analysis of Organic Compounds used in Agricultural and Food Chemistry

For elucidating the molecular structure of Diflubenzuron, the molecular formula is determined by using MS. In the example, the molecular formula of Diflubenzuron is provided from the mass spectrum by using JMS-S3000 SpiralTOF™-plus 2.0 (shown top left). In addition, NMR analysis provides the details of Diflubenzuron chemical structure (shown bottom left). ¹H-¹³C, ¹H-¹⁵N and ¹H-¹⁹F connectivity information is available for partial structure analysis of Diflubenzuron. ROYALPROBE™ HFX enables a wide variety of advanced ¹H and ¹⁹F NMR experiments with dual tune mode. It is effective to simplify spectral assignments with ¹H with ¹⁹F decoupling, ¹⁹F with ¹H decoupling, ¹³C with ¹H and ¹⁹F decoupling and many unique correlation experiments for the analysis of organic compounds that contain fluorine atoms, for example Diflubenzuron.

XtaLAB Synergy-ED allows single crystal analysis of Diflubenzuron with submicron particles. Diflubenzuron contains hydrogen, carbon, nitrogen, oxygen and chlorine. The molecular structure model is estimated by the electrostatic potential obtained through electron diffraction analysis. An initial structural model is refined with the result of MS and NMR analysis. The Diflubenzuron chemical structural model obtained by MS and NMR analysis provides details of the partial structure to elucidate the molecular model correctly. In the example below, the right diagram is the resulting structure of Diflubenzuron which is refined by the chemical structure model of the MS and NMR results.