dc.contributor.author Steimer, Sarah en dc.contributor.author Kourtchev, I en dc.contributor.author Kalberer, Markus en dc.date.accessioned 2017-05-19T09:17:14Z dc.date.available 2017-05-19T09:17:14Z dc.date.issued 2017-03-07 en dc.identifier.issn 0003-2700 dc.identifier.uri https://www.repository.cam.ac.uk/handle/1810/264308 dc.description.abstract A significant fraction of atmospheric aerosol particles is composed of organic material with a highly complex but poorly characterized composition. For a better understanding of aerosol effects and processes in the atmosphere, a more detailed knowledge of aerosol components at a molecular level is needed. Peroxy acids might play a significant role in particle toxicity, due to their oxidizing properties, and they were recently found to be involved in particle formation. Because of the lack of appropriate standards, the identification and quantification of peroxy acids is often highly uncertain. Mass spectrometry (MS) is a powerful tool to characterize unidentified compounds in complex mixtures. However, so far there is only little information regarding the ionization and fragmentation behavior of peroxy acids in mass spectrometers. To study their fragmentation patterns, we synthesized 12 peroxy acids with C$_{8}$ to C$_{10}$ carbon backbones and mono- or diperoxy acid functionality. The peroxy acids were separated using liquid chromatography, detected via negative mode electrospray ionization high-resolution MS, and their fragmentation patterns (MS/MS spectra) were identified. The MS/MS spectra of the peroxy acids showed fragmentation patterns clearly different from the corresponding acid, with a strong similarity between compounds of different chain length but analogous functional groups. Neutral loss of CH$_{2}$O$_{2}$ was observed for all investigated linear peroxy acids but not for carboxylic acids and could therefore serve as a diagnostic ion for peroxy acids. The obtained results are a large step toward unambiguous characterization of peroxy acids in the atmosphere. dc.description.sponsorship This work was supported by ERC grant no. 279405. S.S.S. acknowledges support from the Swiss National Science Foundation (project no. 162258). dc.language eng en dc.language.iso en en dc.publisher American Chemical Society dc.title Mass Spectrometry Characterization of Peroxycarboxylic Acids as Proxies for Reactive Oxygen Species and Highly Oxygenated Molecules in Atmospheric Aerosols en dc.type Article prism.endingPage 2879 prism.issueIdentifier 5 en prism.publicationDate 2017 en prism.publicationName Analytical Chemistry en prism.startingPage 2873 prism.volume 89 en dc.identifier.doi 10.17863/CAM.9776 dcterms.dateAccepted 2017-01-25 en rioxxterms.versionofrecord 10.1021/acs.analchem.6b04127 en rioxxterms.version AM en rioxxterms.licenseref.uri http://www.rioxx.net/licenses/all-rights-reserved en rioxxterms.licenseref.startdate 2017-03-07 en dc.contributor.orcid Steimer, Sarah [0000-0002-1955-9467] dc.contributor.orcid Kalberer, Markus [0000-0001-8885-6556] dc.identifier.eissn 1520-6882 rioxxterms.type Journal Article/Review en pubs.funder-project-id European Research Council (279405) cam.issuedOnline 2017-01-25 en rioxxterms.freetoread.startdate 2018-01-25
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