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Software Enables Identification and Elucidation of Drug Metabolites
Product News

Software Enables Identification and Elucidation of Drug Metabolites

Software Enables Identification and Elucidation of Drug Metabolites
Product News

Software Enables Identification and Elucidation of Drug Metabolites


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Researchers in the field of drug metabolism take note of a method for identifying and elucidating the structures of related compounds by LC/MS with related fragment screening and ACD/IntelliXtract.

Related fragment screening takes advantage of the fact that related compounds, such as drug metabolites or degradants, 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.

Furthermore, the relationship between chemical structure and mass spectrum may be used to elucidate the structure of potential metabolites by identifying the sites of modification on the parent drug. Conceptually, this seems simple; however, in practice, interpreting complex LC/MS data can be very challenging.

Software can interpret, label and organize mass spectral data, making it easier to extract common and related fragment information. Mass spectrum interpretation tools help chemists visualize the relationships between the parent drug and related compounds.

According to Company, 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. This helps mass spectrometrists glean the relevant information from LC/MS data sets.

An illustration of how to use ACD/IntelliXtract for related fragment screening in an example of forced degradation was recently presented in a talk at Pittcon 2007 entitled 'Identification of Impurities Using Liquid Chromatography Hyphenated with Tandem Mass Spectrometry'.

"IntelliXtract can now combine mass spectral identifiers such as 12C, 13C, and MH+, with knowledge of the parent structure, the differences in mass between parent and some unknown, and the inherent shifts in the fragments of these related compounds," commented Mark Bayliss, Director of Analytical Informatics, ACD/Labs.

Bayliss added, "This is an important step towards automated structure building from mass spectra. The future is certainly looking to be very exciting in this field."

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