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Multiscale and Multiphysics Computational Frameworks for Nano- and Bio-Systems pp 65–83Cite as

Experimental and Theoretical Investigation into the Correlation Between Mass and Ion Mobility for Choline and Other Ammonium Cations in N2

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Abstract

A number of tertiary amine and quaternary ammonium cations spanning a mass range of 60–146 amu (trimethylamine, tetramethylammonium, trimethylethylammonium, N, N-dimethylaminoethanol, choline, N, N-dimethylglycine, betaine, acetylcholine, (3-carboxypropyl)trimethylammonium) were investigated using electrospray ionization ion mobility spectrometry. Measured ion mobilities demonstrate a high correlation between mass and mobility in N2. In addition, identical mobilities within experimental uncertainties are observed for structurally dissimilar ions with similar ion masses. For example, dimethylethylammonium (88 amu) cations and protonated N, N-dimethylaminoethanol cations (90 amu) show identical mobilities (\(1.93\,{\textrm{cm}}^2\,{\textrm{V}}^{-1}\,{\textrm{s}}^{-1}\)) though N, N-dimethylaminoethanol contains a hydroxyl functional group while dimethylethylammonium only contains alkyl groups. Computational analysis was performed using the modified trajectory (TJ) method with nonspherical N2 molecules as the drift gas. The sensitivity of the ammonium cation collision cross-sections to the details of the ion-neutral interactions was investigated and compared to other classes of organic molecules (carboxylic acids and abiotic amino acids). The specific charge distribution of the molecular ions in the investigated mass range has an insignificant affect on the collision cross-section.

Reprinted with permission from Kim, H; Kim, H. I.; Johnson, P. V.; Beegle, L. W.; Beauchamp, J. L.; Goddard, W. A.; Kanik, I. Anal. Chem. 2008, 80 (6), 1928–1936. Copyright 2008 American Chemical Society.

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Acknowledgments

This research was carried out at the Jet Propulsion Laboratory, California Institute of Technology, under a contract with the National Aeronautics and Space Administration (NASA), the Noyes Laboratory of Chemical Physics, California Institute of Technology, and the Material and Process Simulation Center, Beckman Institute, California Institute of Technology. Financial support through NASA’s Astrobiology Science and Technology Instrument Development, Planetary Instrument Definition and Development, and Mars Instrument Development programs is gratefully acknowledged. We appreciate the support provided by the Mass Spectrometry Resource Center in the Beckman Institute. The authors greatly appreciate Prof. Martin Jarrold at Indiana University Bloomington for generously allowing us to use and modify the Mobcal program. Hyungjun Kim and Hugh I. Kim contributed equally to this work.

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  1. Center for Materials Simulations & Design, Korea Advanced Institute of Science and Technology, Daejeon, Republic of Korea

    Hyungjun Kim

  2. Materials and Process Simulation Center, California Institute of Technology, Pasadena, USA

    Hyungjun Kim

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Kim, H. (2011). Experimental and Theoretical Investigation into the Correlation Between Mass and Ion Mobility for Choline and Other Ammonium Cations in N2 . In: Multiscale and Multiphysics Computational Frameworks for Nano- and Bio-Systems. Springer Theses. Springer, New York, NY. https://doi.org/10.1007/978-1-4419-7601-7_5

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