Ion Composition Elucidation (ICE)
Scientists using ICE to Identify Compounds
Hopefully, as we install the ICE computer code on other double focusing mass spectrometers, additional groups will use ICE to identify compounds found in environmental, biological, or other samples.
Even without the ICE code, one group of scientists has used the fundamental data acquisition aspect of ICE, the monitoring of several m/z ratios across individual mass peak profiles, to determine the compositions of the molecular ion and fragment ions for a compound they found in seals, bird eggs, porpoises, and human milk. Their work is reported in:
Vetter, W.; Alder, L.; Palavinskas, R.
"Mass Spectrometric Characterization of Q1,
a C9H3Cl7N2 Contaminant in Environmental Samples"
Rapid Commun. Mass Spectrom., 1999, 13, 2118-2124.
Recently, Vetter's group in Germany and Gribble's group at Dartmouth both synthesized heptachloro-1'-methyl-1,2'-bipyrrole. Its structure was confirmed using NMR and X-ray crystallography.
The mass spectrum and retention times on three capillary GC columns with different polarities were consistent with those of compound Q1. Q1 is a naturally occurring, bioaccumulative organohalogen compound. For more detail, see:
Wu, J.; Vetter, W.; Gribble, G.W.; Schneeckloth, J.S.Jr.;
Blank, D.H.; Gorls, H.
"Structure and Synthesis of the Natural Heptachloro-1'-methyl-1,2'-bipyrrole (Q1)"
Angew. Chem. Int. Ed., 2002, 41, 1740-1743.