title: Expanding metabolite coverage of real-time breath analysis by coupling a universal secondary electrospray ionization source and high resolution mass spectrometry--a pilot study on tobacco smokers.
abstract: Online breath analysis is an attractive approach to track exhaled compounds without sample preparation. Current commercially available real-time breath analysis platforms require the purchase of a full mass spectrometer. Here we present an ion source compatible with virtually any preexisting atmospheric pressure ionization mass spectrometer that allows real-time analysis of breath. We illustrate the capabilities of such technological development by upgrading an orbitrap mass spectrometer. As a result, we detected compounds in exhaled breath between 70 and 900 Da, with a mass accuracy of typically  <1 ppm; resolutions between m/Δm 22,000 and 70,000 and fragmentation capabilities. The setup was tested in a pilot study, comparing the breath of smokers (n  =  9) and non-smokers (n  =  10). Exogenous compounds associated to smoking, as well as endogenous metabolites suggesting increased oxidative stress in smokers, were detected and in some cases identified unambiguously. Most of these compounds correlated significantly with smoking frequency and allowed accurate discrimination of smokers and non-smokers.
authors: Department of Chemistry and Applied Biosciences, ETH Zurich, Zurich, Switzerland.
authors: Martin Thomas
authors: MT
authors: Gaugg
authors: Diego Garcia
authors: DG
authors: Gomez
authors: Cesar
authors: C
authors: Barrios-Collado
authors: Guillermo
authors: G
authors: Vidal-de-Miguel
authors: Malcolm
authors: M
authors: Kohler
authors: Renato
authors: R
authors: Zenobi
authors: Pablo
authors: P
authors: Martinez-Lozano Sinues
mesh_terms: D001944:Breath Tests / Q000379:methods*; D045853:Exhalation; D006801:Humans; D013058:Mass Spectrometry / Q000379:methods*; D010865:Pilot Projects; D012907:Smoking / Q000378:metabolism*; D021241:Spectrometry, Mass, Electrospray Ionization