Data independent acquisition for gas chromatographic MS/MS analysis of volatile compounds.

Premkamol Karapakdee, Prapin Wilairat, Sirirat Kokpol, Yada Nolvachai, Chadin Kulsing

Journal: Journal of chromatography. A 2024;1714():464527

PMID: 38056391

Full Text on Elsevier Science View on PubMed

Abstract

This study presents a novel tandem mass spectrometry (MS/MS) approach utilizing a data independent acquisition (DIA) concept specifically designed with gas chromatography-electron ionization-triple quadrupole mass spectrometry (GC-EI-QqQMS). This allows compound identification based on comparison between all the experimental MS/MS product ion spectra and the simulated library data of >1,000 MS/MS transitions of 71 compounds. The simulation data were generated by using the Competitive Fragmentation Modeling (CFM-ID) 3.0 program. The approach for calculation of the DIA MS/MS library match scores was then established and applied for identification of a range of terpenoids and oxygenated compounds in perfume. The identity of each peak was confirmed using 4-241 MS/MS transitions. The established data collection and analysis methods are expected to be useful for increased confidence in volatile compound analysis.

Address: Department of Chemistry, Faculty of Science, Chulalongkorn University, 254 Phyathai Road, Wangmai, Pathumwan, Bangkok 10330, Thailand.; Flow Innovation-Research for Science and Technology Laboratories (Firstlabs), Ratchathewi District, Bangkok 10110, Thailand; Department of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of Science, Mahidol University, Rama 6 Road, Ratchathewi District, Bangkok 10400, Thailand.; Department of Chemistry, Faculty of Science, Chulalongkorn University, 254 Phyathai Road, Wangmai, Pathumwan, Bangkok 10330, Thailand; Food Research and Testing Laboratory, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand.; CASS Food Research Centre, School of Exercise and Nutritional Sciences, Faculty of Health, Deakin University, Burwood 3125, Victoria, Australia.; Department of Chemistry, Faculty of Science, Chulalongkorn University, 254 Phyathai Road, Wangmai, Pathumwan, Bangkok 10330, Thailand; Metabolomics for Life Sciences Research Unit, Chulalongkorn University, Bangkok 10330, Thailand. Electronic address: [email protected].

DOI: 10.1016/j.chroma.2023.464527

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MeSH Terms: Tandem Mass Spectrometry, Gas Chromatography-Mass Spectrometry