The DOI matches its Crossref record; 46 of the 46 references it cites were found in a registry or an index.
Structural Characterization of Drug-like Compounds by Ion Mobility Mass Spectrometry: Comparison of Theoretical and Experimentally Derived Nitrogen Collision Cross Sections
Abstract
We present the use of drug-like molecules as a traveling wave (T-wave) ion mobility (IM) calibration sample set, covering the m/z range of 122.1-609.3, the nitrogen collision cross-section (Ω(N(2))) range of 124.5-254.3 Å(2) and the helium collision cross-section (Ω(He)) range of 63.0-178.8 Å(2). Absolute Ω(N(2)) and Ω(He) values for the drug-like calibrants and two diastereomers were measured using a drift-tube instrument with radio frequency (RF) ion confinement. T-wave drift-times for the protonated diastereomers betamethasone and dexamethasone are reproducibly different. Calibration of these drift-times yields T-wave Ω(N(2)) values of 189.4 and 190.4 Å(2), respectively. These results demonstrate the ability of T-wave IM spectrometry to differentiate diastereomers differing in Ω(N(2)) value by only 1 Å(2), even though the resolution of these IM experiments were ∼40 (Ω/ΔΩ). Demonstrated through density functional theory optimized geometries and ionic electrostatic surface potential analysis, the small but measurable mobility difference between the two diastereomers is mainly due to short-range van der Waals interactions with the neutral buffer gas and not long-range charge-induced dipole interactions. The experimental RF-confining drift-tube and T-wave Ω(N(2)) values were also evaluated using a nitrogen based trajectory method, optimized for T-wave operating temperature and pressures, incorporating additional scaling factors to the Lennard-Jones potentials. Experimental Ω(He) values were also compared to the original and optimized helium based trajectory methods.
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Cites
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Self-citationStructural Information from Ion Mobility Measurements: Effects of the Long-Range Potential
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Self-citationApplications of a travelling wave‐based radio‐frequency‐only stacked ring ion guide
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Evidence for Macromolecular Protein Rings in the Absence of Bulk Water
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Self-citationFundamentals of Traveling Wave Ion Mobility Spectrometry
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Cited by
Lanucara, F., Holman, S. W., Gray, C. J., & Eyers, C. E. (2014) · Nature Chemistry · doi:10.1038/nchem.1889 · Cited by 901
Recommendations for reporting ion mobility Mass Spectrometry measurements
Gabelica, V., Shvartsburg, A. A., Afonso, C., Barran, P., Benesch, J. L. P., Bleiholder, C., Bowers, M. T., Bilbao, A., Bush, M. F., Campbell, J. L., et al. (2019) · Mass Spectrometry Reviews · doi:10.1002/mas.21585 · Cited by 493
Self-citationLapthorn, C., Pullen, F., & Chowdhry, B. Z. (2013) · Mass Spectrometry Reviews · doi:10.1002/mas.21349 · Cited by 398
Ion mobility in the pharmaceutical industry: an established biophysical technique or still niche?
Campuzano, I. D., & Lippens, J. L. (2018) · Current Opinion in Chemical Biology · doi:10.1016/j.cbpa.2017.11.008 · Cited by 42
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Metadata
- Authors
- Campuzano, I., Bush, M. F., Robinson, C. V., Beaumont, C., Richardson, K., Kim, H., & Kim, H. I.
- Venue
- Analytical Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 2011-12-27
- Volume
- 84
- Issue
- 2
- Pages
- 1026-1033
- ISSN
- 0003-2700 (ISSN-L)
- 1520-6882
- OpenAlex
- W2084256518
- Cited by
- 383
- References
- 46
- FWCI
- 6.02
- Type
- journal article
- Language
- en
- Open access
- closed
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- Campuzano, I., Bush, M. F., Robinson, C. V., Beaumont, C., Richardson, K., Kim, H., & Kim, H. I. (2012). Structural Characterization of Drug-like Compounds by Ion Mobility Mass Spectrometry: Comparison of Theoretical and Experimentally Derived Nitrogen Collision Cross Sections. Analytical Chemistry. https://doi.org/10.1021/ac202625t
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