2023-03-14T09:23:21 n14384

1-deoxysphingosine DMS data set

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This data set accompanies the manuscript "Differential-Mobility Spectrometry of 1-deoxysphingosine Isomers: New Insights into the Gas Phase Structures of Ionized Lipids" by Berwyck L. J. Poad, Alan T. Maccarone, Haibo Yu, Todd W. Mitchell, Essa M. Saied, Christoph Arenz, Thorsten Hornemann, James N. Bull, Evan J. Bieske, Stephen J. Blanksby.

Separation and structural identification of lipids remains a major challenge for contemporary lipidomics. Regioisomeric lipids differing only in position(s) of unsaturation are not differentiated by conventional liquid chromatography-mass spectrometry approaches leading to the incomplete, or sometimes incorrect, assignation of molecular structure. Here we describe an investigation of the gas phase separations by differential mobility spectrometry (DMS) of a series of synthetic analogues of the recently described 1-deoxysphingosine.
The dependence of the DMS behavior on the position of the carbon-carbon double bond within the ionized lipid is systematically explored and compared to trends from complementary investigations, including collision cross sections measured by drift tube ion mobility, reaction efficiency with ozone, and molecular dynamics simulations. Consistent trends across these modes of interrogation point to the importance of direct, through-space interactions between the charge site and the carbon-carbon double bond. Differences in the geometry and energetics of this intra-molecular interaction underpin DMS separations and influence reactivity trends between regioisomers. Importantly, the disruption and reformation of these intra-molecular solvation interactions during DMS are proposed to be the causative factor in the observed separations of ionized lipids which are shown to have otherwise identical collision cross sections. These findings provide key insights into the strengths and limitations of current ion-mobility technologies for lipid isomer separations and can thus guide a more systematic approach to improved analytical separations in lipidomics.

Geographical area of data collection

Brisbane, Australia; Wollongong, Australia; Melbourne, Australia

Research areas

Chemical sciences
Ion Mobility
Molecular Dynamics

Cite this collection

Poad, Berwyck; Maccarone, Alan; Yu, Haibo; Mitchell, Todd; Saied, Essa; Arenz, Christoph; Hornemann, Thorsten; Bull, James; Bieske, Evan; Blanksby, Stephen (2018): 1-deoxysphingosine DMS data set. Queensland University of Technology. (Dataset) https://doi.org/10.4225/09/5acaf109865be

Partner institution

University of Wollongong https://www.uow.edu.au/index.html
University of Melbourne https://www.unimelb.edu.au/

Data file types

Data files acquired on Sciex 5500 and 6500 QTrap platforms (.wiff files, requiring Sciex Analyst version 1.6 to open)


Creative Commons Attribution 4.0 (CC-BY)


© Queensland University of Technology, 2018

Dates of data collection

From 2015 to 2017


Has association with
Stephen Blanksby  (Researcher)
Has chief investigator
Berwyck Poad  (Researcher)


Name: Dr Berwyck Poad
Phone: +61 7 3138 3340


Date record created:
Date record modified:
Record status:
Published - Open Access