Journal
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
Volume 28, Issue 11, Pages 2414-2422Publisher
SPRINGER
DOI: 10.1007/s13361-017-1767-z
Keywords
Vibrational spectroscopy; Mass spectrometry; IR-spectroscopy; Metabolomics; Metabolite; Drug discovery; Conformer differentiation
Funding
- National Science Foundation [CHE-1465100]
- Yale University Faculty of Arts and Sciences High Performance Computing Facility
- National Science Foundation through the HBCU-UP [1505095]
- Direct For Education and Human Resources
- Division Of Human Resource Development [1505095] Funding Source: National Science Foundation
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Recent advances in the coupling of vibrational spectroscopy with mass spectrometry create new opportunities for the structural characterization of metabolites with great sensitivity. Previous studies have demonstrated this scheme on 300 K ions using very high power free electron lasers in the fingerprint region of the infrared. Here we extend the scope of this approach to a single investigator scale as well as extend the spectral range to include the OH stretching fundamentals. This is accomplished by detecting the IR absorptions in a linear action regime by photodissociation of weakly bound N-2 molecules, which are attached to the target ions in a cryogenically cooled, rf ion trap. We consider the specific case of the widely used drug Valsartan and two isomeric forms of its metabolite. Advantages and challenges of the cold ion approach are discussed, including disentangling the role of conformers and the strategic choices involved in the selection of the charging mechanism that optimize spectral differentiation among candidate structural isomers. In this case, the Na+ complexes are observed to yield sharp resonances in the high frequency NH and OH stretching regions, which can be used to easily differentiate between two isomers of the metabolite.
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