Structural characterization of unsaturated phosphatidylcholines using traveling wave ion mobility spectrometry

Hugh I. Kim, Hyungjun Kim, Eric S. Pang, Ernest K. Ryu, Luther W. Beegle, Joseph A. Loo, William A. Goddard, Isik Kanik

Research output: Contribution to journalArticle

69 Citations (Scopus)

Abstract

A number of phosphatidylcholine (PC) cations spanning a mass range of 400-1000 Da are investigated using electrospray ionization mass spectrometry coupled with traveling wave ion mobility spectrometry (TWIMS). A high correlation between mass and mobility is demonstrated with saturated phosphatidylcholine cations in N2. A significant deviation from this mass-mobility correlation line is observed for the unsaturated PC cation. We found that the double bond in the acyl chain causes a 5% reduction in drift time. The drift time is reduced at a rate of ∼1% for each additional double bond. Theoretical collision cross sections of PC cations exhibit good agreement with experimentally evaluated values. Collision cross sections are determined using the recently derived relationship between mobility and drift time in TWIMS stacked ring ion guide (SRIG) and compared to estimated collision cross sections using an empiric calibration method. Computational analysis was performed using the modified trajectory (TJ) method with nonspherical N 2 molecules as the drift gas. The difference between estimated collision cross sections and theoretical collision cross sections of PC cations is related to the sensitivity of the PC cation collision cross sections to the details of the ion-neutral interactions. The origin of the observed correlation and deviation between mass and mobility of PC cations is discussed in terms of the structural rigidity of these molecules using molecular dynamic simulations.

Original languageEnglish
Pages (from-to)8289-8297
Number of pages9
JournalAnalytical chemistry
Volume81
Issue number20
DOIs
Publication statusPublished - 2009 Oct 15
Externally publishedYes

Fingerprint

Phosphatidylcholines
Spectrometry
Cations
Ions
Electrospray ionization
Molecules
Rigidity
Mass spectrometry
Molecular dynamics
Gases
Trajectories
Calibration
Computer simulation

ASJC Scopus subject areas

  • Analytical Chemistry

Cite this

Structural characterization of unsaturated phosphatidylcholines using traveling wave ion mobility spectrometry. / Kim, Hugh I.; Kim, Hyungjun; Pang, Eric S.; Ryu, Ernest K.; Beegle, Luther W.; Loo, Joseph A.; Goddard, William A.; Kanik, Isik.

In: Analytical chemistry, Vol. 81, No. 20, 15.10.2009, p. 8289-8297.

Research output: Contribution to journalArticle

Kim, HI, Kim, H, Pang, ES, Ryu, EK, Beegle, LW, Loo, JA, Goddard, WA & Kanik, I 2009, 'Structural characterization of unsaturated phosphatidylcholines using traveling wave ion mobility spectrometry', Analytical chemistry, vol. 81, no. 20, pp. 8289-8297. https://doi.org/10.1021/ac900672a
Kim, Hugh I. ; Kim, Hyungjun ; Pang, Eric S. ; Ryu, Ernest K. ; Beegle, Luther W. ; Loo, Joseph A. ; Goddard, William A. ; Kanik, Isik. / Structural characterization of unsaturated phosphatidylcholines using traveling wave ion mobility spectrometry. In: Analytical chemistry. 2009 ; Vol. 81, No. 20. pp. 8289-8297.
@article{7e5d31b5064e408396a49d7a0cfca2f0,
title = "Structural characterization of unsaturated phosphatidylcholines using traveling wave ion mobility spectrometry",
abstract = "A number of phosphatidylcholine (PC) cations spanning a mass range of 400-1000 Da are investigated using electrospray ionization mass spectrometry coupled with traveling wave ion mobility spectrometry (TWIMS). A high correlation between mass and mobility is demonstrated with saturated phosphatidylcholine cations in N2. A significant deviation from this mass-mobility correlation line is observed for the unsaturated PC cation. We found that the double bond in the acyl chain causes a 5{\%} reduction in drift time. The drift time is reduced at a rate of ∼1{\%} for each additional double bond. Theoretical collision cross sections of PC cations exhibit good agreement with experimentally evaluated values. Collision cross sections are determined using the recently derived relationship between mobility and drift time in TWIMS stacked ring ion guide (SRIG) and compared to estimated collision cross sections using an empiric calibration method. Computational analysis was performed using the modified trajectory (TJ) method with nonspherical N 2 molecules as the drift gas. The difference between estimated collision cross sections and theoretical collision cross sections of PC cations is related to the sensitivity of the PC cation collision cross sections to the details of the ion-neutral interactions. The origin of the observed correlation and deviation between mass and mobility of PC cations is discussed in terms of the structural rigidity of these molecules using molecular dynamic simulations.",
author = "Kim, {Hugh I.} and Hyungjun Kim and Pang, {Eric S.} and Ryu, {Ernest K.} and Beegle, {Luther W.} and Loo, {Joseph A.} and Goddard, {William A.} and Isik Kanik",
year = "2009",
month = "10",
day = "15",
doi = "10.1021/ac900672a",
language = "English",
volume = "81",
pages = "8289--8297",
journal = "Industrial And Engineering Chemistry Analytical Edition",
issn = "0003-2700",
publisher = "American Chemical Society",
number = "20",

}

TY - JOUR

T1 - Structural characterization of unsaturated phosphatidylcholines using traveling wave ion mobility spectrometry

AU - Kim, Hugh I.

AU - Kim, Hyungjun

AU - Pang, Eric S.

AU - Ryu, Ernest K.

AU - Beegle, Luther W.

AU - Loo, Joseph A.

AU - Goddard, William A.

AU - Kanik, Isik

PY - 2009/10/15

Y1 - 2009/10/15

N2 - A number of phosphatidylcholine (PC) cations spanning a mass range of 400-1000 Da are investigated using electrospray ionization mass spectrometry coupled with traveling wave ion mobility spectrometry (TWIMS). A high correlation between mass and mobility is demonstrated with saturated phosphatidylcholine cations in N2. A significant deviation from this mass-mobility correlation line is observed for the unsaturated PC cation. We found that the double bond in the acyl chain causes a 5% reduction in drift time. The drift time is reduced at a rate of ∼1% for each additional double bond. Theoretical collision cross sections of PC cations exhibit good agreement with experimentally evaluated values. Collision cross sections are determined using the recently derived relationship between mobility and drift time in TWIMS stacked ring ion guide (SRIG) and compared to estimated collision cross sections using an empiric calibration method. Computational analysis was performed using the modified trajectory (TJ) method with nonspherical N 2 molecules as the drift gas. The difference between estimated collision cross sections and theoretical collision cross sections of PC cations is related to the sensitivity of the PC cation collision cross sections to the details of the ion-neutral interactions. The origin of the observed correlation and deviation between mass and mobility of PC cations is discussed in terms of the structural rigidity of these molecules using molecular dynamic simulations.

AB - A number of phosphatidylcholine (PC) cations spanning a mass range of 400-1000 Da are investigated using electrospray ionization mass spectrometry coupled with traveling wave ion mobility spectrometry (TWIMS). A high correlation between mass and mobility is demonstrated with saturated phosphatidylcholine cations in N2. A significant deviation from this mass-mobility correlation line is observed for the unsaturated PC cation. We found that the double bond in the acyl chain causes a 5% reduction in drift time. The drift time is reduced at a rate of ∼1% for each additional double bond. Theoretical collision cross sections of PC cations exhibit good agreement with experimentally evaluated values. Collision cross sections are determined using the recently derived relationship between mobility and drift time in TWIMS stacked ring ion guide (SRIG) and compared to estimated collision cross sections using an empiric calibration method. Computational analysis was performed using the modified trajectory (TJ) method with nonspherical N 2 molecules as the drift gas. The difference between estimated collision cross sections and theoretical collision cross sections of PC cations is related to the sensitivity of the PC cation collision cross sections to the details of the ion-neutral interactions. The origin of the observed correlation and deviation between mass and mobility of PC cations is discussed in terms of the structural rigidity of these molecules using molecular dynamic simulations.

UR - http://www.scopus.com/inward/record.url?scp=70450032513&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=70450032513&partnerID=8YFLogxK

U2 - 10.1021/ac900672a

DO - 10.1021/ac900672a

M3 - Article

C2 - 19764704

AN - SCOPUS:70450032513

VL - 81

SP - 8289

EP - 8297

JO - Industrial And Engineering Chemistry Analytical Edition

JF - Industrial And Engineering Chemistry Analytical Edition

SN - 0003-2700

IS - 20

ER -