Application of two-dimensional total correlation spectroscopy for structure determination of individual inositol phosphates in a mixture.

The discovery of the second messenger role of myoinositol (1,4,5)trisphosphate has triggered tremendous interest in investigating the structures and metabolism of inositol phosphates. The structures of these compounds are established by first purifying the compounds of interest and then identifying the structures through chemical degradation or NMR analysis. In this paper we describe a method that allows simultaneous determination, without separation, of the structures of multiple inositol phosphates in a mixture. The use of two-dimensional total correlation spectroscopy (2D TOCSY) experiments together with subspectra extracted from 2D TOCSY data allowed us to determine, in 3 to 4 h, the structures of five compounds in a mixture, without prior separation.