Universität zu Köln

Wutkowski, Adam, Krajewski, Matthias, Bagwan, Navratan, Schaefer, Mathias ORCID: 0000-0002-5943-4335, Paudyal, Bhesh R., Schaible, Ulrich E. and Schwudke, Dominik ORCID: 0000-0002-1379-9451 (2018). Software-aided quality control of parallel reaction monitoring based quantitation of lipid mediators. Anal. Chim. Acta, 1037. S. 168 - 177. AMSTERDAM: ELSEVIER SCIENCE BV. ISSN 1873-4324

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Abstract

We characterized the performance of a micro-flow LC-ESI-MS2 approach to analyze lipid mediators (LMs) and polyunsaturated fatty acids (PUFA) that was optimized for SPE free lipid extraction. Tandem mass spectrometry was exclusively performed in parallel reaction monitoring (PRM) mode using TOF and Orbitrap analyzers. This acquisition strategy allowed in addition to quantitation by specific quantifier ions to perform spectrum comparisons using full MS2 spectra information of the analyte. Consequently, we developed a dedicated software SpeCS that allows to 1) process raw peak lists, 2) generate customized spectral libraries, 3) test specificity of quantifier ions and 4) perform spectrum comparisons. The dedicated scoring algorithm is based on signal matching and Spearman's rank correlation of intensities of matched signal. The algorithm was evaluated in respect of its specificity to distinguish structural related LMs on both instrument platforms. We show how high resolution mass spectrometry is beneficial to distinguish co-eluted LM isomers and provide a generalized quality control procedure for PRM. The applicability of the approach was evaluated analyzing the lipid mediator response during M. tuberculosis infection in the mouse lung. (C) 2018 Elsevier B.V. All rights reserved.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Wutkowski, Adam UNSPECIFIED UNSPECIFIED UNSPECIFIED Krajewski, Matthias UNSPECIFIED UNSPECIFIED UNSPECIFIED Bagwan, Navratan UNSPECIFIED UNSPECIFIED UNSPECIFIED Schaefer, Mathias UNSPECIFIED orcid.org/0000-0002-5943-4335 UNSPECIFIED Paudyal, Bhesh R. UNSPECIFIED UNSPECIFIED UNSPECIFIED Schaible, Ulrich E. UNSPECIFIED UNSPECIFIED UNSPECIFIED Schwudke, Dominik UNSPECIFIED orcid.org/0000-0002-1379-9451 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-162183
DOI:	10.1016/j.aca.2018.01.044
Journal or Publication Title:	Anal. Chim. Acta
Volume:	1037
Page Range:	S. 168 - 177
Date:	2018
Publisher:	ELSEVIER SCIENCE BV
Place of Publication:	AMSTERDAM
ISSN:	1873-4324
Language:	English
Faculty:	Faculty of Mathematics and Natural Sciences
Divisions:	Faculty of Mathematics and Natural Sciences > Department of Chemistry > Institute of Organic Chemistry
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language POLYUNSATURATED FATTY-ACIDS; TANDEM MASS-SPECTROMETRY; ELECTROSPRAY-IONIZATION; OXYGENATED METABOLITES; INFLAMMATION; RESOLUTION; RECRUITMENT; STRATEGIES; IMMUNITY; SPECTRA Multiple languages Chemistry, Analytical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/16218