ACD/IntelliXtract from Advanced Chemistry Development allows researchers to identifying and elucidate the structures of related compounds by LC/MS with related fragment screening. Related fragment screening takes advantage of the fact that related compounds will have some chemical structure similarities to the parent drug. The mass spectra will therefore be similar, as common substructures will yield common fragment ions.
Mass spectral relationships can then be used to identify potential metabolites. ACD/IntelliXtract has the capability to extract chromatographic components, and interpret the pure-component spectrum for each, automatically assigning MH+ or MH- adducts, multimers, and fragment ions.
Published in Drug Discovery & Development magazine: Vol. 10, No. 9, September, 2007, p.26.
Filed Under: Drug Discovery