CPSA 2011

Science and Technology Coming Together to Make a Difference

October 3 - 6, 2011
Bucks County Sheraton Hotel
Langhorne, PA

Program Abstract

Tuesday, Metabolite Identification Session

Single Molecule Detection and Analysis with Nanostructures

Natalia Penner, Chandra Prakash
Department of Drug Metabolism and Preclinical Safety, Biogen Idec, Cambridge, MA, 02142

Recent developments in the field of high-resolution mass spectrometry (HR-MS) have had a major impact on the way how the metabolite identification from non-radioactive and radioactive samples is conducted today. HR-MS is rapidly becoming the technique of choice for metabolite profiling and identification in both discovery and development because high resolution with high mass accuracy greatly improves metabolite detection and structural elucidation. The use of real-time data-dependent acquisition triggered by mass defect filtering or accurate mass neutral loss allows for automated component detection with simultaneous MS/MS spectra acquisition in a single run. Subsequently, post-analysis processing software tools with application of biotransformation libraries enable efficient search for common and uncommon metabolites

The use of HR-MS allows for improved structural assignment which is achieved by a combination of the following options available on HR-MS instruments:

assignment of correct molecular formulae for unknown metabolites,
assignment of correct elemental composition for metabolite fragments,
possibility to calculate change in elemental composition due to metabolic modification

In selected cases, the use of HR-MS allows distinguishing isobaric metabolites and correct assignment of a site of modification, which is not possible with traditional low resolution mass analyzers .

A few cases of metabolite detection and structural elucidations will be discussed in this presentation.

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