title: Experimental and theoretical investigation into the correlation between mass and ion mobility for choline and other ammonium cations in N2.
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 N(2). 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 cm(2) V(-1) 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 N(2) 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.
authors.affiliation: Materials and Process Simulation Center, Beckman Institute, California Institute of Technology, Pasadena, California 91125, USA.
authors.forename: Hyungjun
authors.initials: H
authors.lastname: Kim
authors.forename: Hugh I
authors.initials: HI
authors.lastname: Kim
authors.forename: Paul V
authors.initials: PV
authors.lastname: Johnson
authors.forename: Luther W
authors.initials: LW
authors.lastname: Beegle
authors.forename: J L
authors.initials: JL
authors.lastname: Beauchamp
authors.forename: William A
authors.initials: WA
authors.lastname: Goddard
authors.forename: Isik
authors.initials: I
authors.lastname: Kanik