2024-07-08T23:05:15 n3149

Cross-validation of lipid structure assignment using orthogonal ion activation modalities on the same mass spectrometer

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This data set accompanies the manuscript "Cross-validation of lipid structure assignment using orthogonal ion activation modalities on the same mass spectrometer" by Samuel C. Brydon, Berwyck L.J. Poad, Mengxuan Fang, Yepy H. Rustam, Reuben S.E. Young, Dmitri Mouradov, Oliver M. Sieber, Todd W. Mitchell, Gavin E. Reid,* Stephen J. Blanksby,* and David L. Marshall* (submitted to the Journal of the American Society for Mass Spectrometry).

Abstract: The onset and progression of cancer is associated with changes in the composition of the lipidome. Therefore, better understanding of the molecular mechanisms of these disease states requires detailed structural characterization of the individual lipids within the complex cellular milieu. Recently, changes in the unsaturation profile of membrane lipids have been observed in cancer cells and tissues, but assigning the position(s) of carbon-carbon double bonds in fatty acyl chains carried by membrane phospholipids, including the resolution of lipid regioisomers, has proven analytically challenging. Conventional tandem mass spectrometry approaches based on collision-induced dissociation of ionized glycerophospholipids do not yield spectra that are indicative of the location(s) of carbon-carbon double bonds. Ozone-induced dissociation (OzID) and ultraviolet photodissociation (UVPD) have emerged as alternative ion activation modalities wherein diagnostic product ions can enable de novo assignment of position(s) of unsaturation based on predictable fragmentation behaviors. Here, for the first time, OzID and UVPD (193 nm) mass spectra are acquired on the same mass spectrometer to evaluate the relative performance of the two modalities for lipid identification and to interrogate the respective fragmentation pathways under comparable conditions. Based on investigations of lipid standards, fragmentation rules for each technique are expanded to increase confidence in structural assignments and exclude potential false positives. Parallel application of both methods to unsaturated phosphatidylcholines extracted from isogenic colorectal cancer cell lines provides high confidence in the assignment of multiple double bond isomers in these samples and cross-validates relative changes in isomer abundance.

Data file includes: experimental mass spectra files

Geographical area of data collection

kmlPolyCoords
144.953087,-37.797245 144.954675,-37.797245 144.954675,-37.798398 144.953087,-37.798398 144.953087,-37.797245

Research areas

Phosphatidylcholine
Fatty acid
OzID
Mass spectrometry
Ultraviolet photodissociation
Lipidomics
Isomer
Ozonolysis
False positive
Cancer
UVPD

Cite this collection

Brydon, Samuel C.; Poad, Berwyck L.J.; Fang, Mengxuan; Rustam, Yepy H.; Young, Reuben S.E.; Mouradov, Dmitri; Sieber, Oliver M.; Mitchell, Todd W.; Reid, Gavin E.; Blanksby, Stephen J.; Marshall, David L.; (2024): Cross-validation of lipid structure assignment using orthogonal ion activation modalities on the same mass spectrometer. Queensland University of Technology. (Dataset) https://doi.org/10.25912/RDF_1720443901543

Partner institution

Associate Professor Oliver Sieber, Laboratory Head, The Walter and Eliza Hall Institute of Medical Research https://www.wehi.edu.au/researcher/oliver-sieber/
Mengxuan Fang, University of Melbourne https://www.unimelb.edu.au/
Professor Gavin Reid, Professor of Bioanalytical Chemistry, University of Melbourne https://findanexpert.unimelb.edu.au/profile/28892-gavin-reid
Professor Todd Mitchell, School of Medical, Indigenous and Health Sciences, University of Wollongong https://scholars.uow.edu.au/todd-mitchell
Yepy Hardi Rustam, University of Melbourne https://orcid.org/0000-0002-1298-9034
Dr Dimitri Mouradev, Senior Postdoctoral Bioinformatician, The Walter and Eliza Hall Institute of Medical Research https://findaresearcher.wehi.edu.au/mouradov.d

Data file types

Data file types consist of mass spectra (.RAW).

Licence


Creative Commons Attribution-NonCommercial-Share Alike 4.0 (CC-BY-NC-SA)
http://creativecommons.org/licenses/by-nc-sa/4.0/

Copyright

© Queensland University of Technology, 2024.

Dates of data collection

From 2017-09-19 to 2017-09-25

Connections

Has association with
Berwyck Poad  (Researcher)
David Marshall  (Researcher)
Reuben Young  (Researcher)
Has chief investigator
Stephen Blanksby  (Researcher)

Other

Date record created:
2024-06-27T15:57:27
Date record modified:
2024-07-08T23:05:15
Record status:
Published - Open Access