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Studies pertaining to the monitoring of volatile halogenated anaesthetics in breath by proton transfer reaction mass spectrometry

  • Post-operative isoflurane has been observed to be present in the end-tidal breath of patients who have undergone major surgery, for several weeks after the surgical procedures. A major new noncontrolled, non-randomized, and open-label approved study will recruit patients undergoing various surgeries under different inhalation anaesthetics, with two key objectives, namely to record the washout characteristics following surgery, and to investigate the influence of a patient’s health and the duration and type of surgery on elimination. In preparation for this breath study using proton transfer reaction time-of-flight mass spectrometry (PTR-TOF-MS), it is important to identify first the analytical product ions that need to be monitored and under what operating conditions. In this first paper of this new research programme, we present extensive PTR-TOF-MS studies of three major anaesthetics used worldwide, desflurane (CF3CHFOCHF2), sevoflurane ((CF3)2CHOCH2F), and isoflurane (CF3CHClOCHF2) and a fourth one, which is used less extensively, enflurane (CHF2OCF2CHFCl), but is of interest because it is an isomer of isoflurane. Product ions are identified as a function of reduced electric field (E/N) over the range of approximately 80 Td to 210 Td, and the effects of operating the drift tube under ‘normal’ or ‘humid’ conditions on the intensities of the product ions are presented. To aid in the analyses, density functional theory (DFT) calculations of the proton affinities and the gas-phase basicities of the anaesthetics have been determined. Calculated energies for the ion-molecule reaction pathways leading to key product ions, identified as ideal for monitoring the inhalation anaesthetics in breath with a high sensitivity and selectivity, are also presented.

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Author:Michaela Malaskova, David Olivenza-Leon, Prema D. Chellayah, Judith Martini, Wolfgang Lederer, Veronika Ruzsanyi, Karl Unterkofler, Pawel Mochalski, Tilmann D. Märk, Peter Watts, Chris A. Mayhew
Parent Title (English):Journal of Breath Research
Document Type:Article
Year of publication:2020
Release Date:2020/12/07
Tag:Anaesthetics; Halogenated ethers; Isoflurane; PTR-ToF-MS; Pharmacokinetics
Volume:14. Jg.
Issue:H. 2
Article Number:026004
Number of pages:13
Organisationseinheit:Technik / Department of Computer Science (Ende 2021 aufgelöst)
Forschung / Forschungszentrum Business Informatics
DDC classes:500 Naturwissenschaften und Mathematik
Open Access?:ja
Publicationlist:Unterkofler, Karl
Licence (German):License LogoCreative Commons - CC BY - International - Attribution- Namensnennung 4.0