title: Multidimensional gas chromatography in combination with accurate mass, tandem mass spectrometry, and element-specific detection for identification of sulfur compounds in tobacco smoke.
abstract: A method is developed for identification of sulfur compounds in tobacco smoke extract. The method is based on large volume injection (LVI) of 10μL of tobacco smoke extract followed by selectable one-dimensional ((1)D) or two-dimensional ((2)D) gas chromatography (GC) coupled to a hybrid quadrupole time-of-flight mass spectrometer (Q-TOF-MS) using electron ionization (EI) and positive chemical ionization (PCI), with parallel sulfur chemiluminescence detection (SCD). In order to identify each individual sulfur compound, sequential heart-cuts of 28 sulfur fractions from (1)D GC to (2)D GC were performed with the three MS detection modes (SCD/EI-TOF-MS, SCD/PCI-TOF-MS, and SCD/PCI-Q-TOF-MS). Thirty sulfur compounds were positively identified by MS library search, linear retention indices (LRI), molecular mass determination using PCI accurate mass spectra, formula calculation using EI and PCI accurate mass spectra, and structure elucidation using collision activated dissociation (CAD) of the protonated molecule. Additionally, 11 molecular formulas were obtained for unknown sulfur compounds. The determined values of the identified and unknown sulfur compounds were in the range of 10-740ngmg total particulate matter (TPM) (RSD: 1.2-12%, n=3).
authors.affiliation: GERSTEL K.K., 1-3-1 Nakane, Meguro-ku, 152-0031 Tokyo, Japan. Electronic address: nobuo_ochiai@gerstel.co.jp.
authors.forename: Nobuo
authors.initials: N
authors.lastname: Ochiai
authors.affiliation: Japan Tobacco Inc., 6-2 Umegaoka Aoba-ku, Yokohama-shi, 227-8512 Kanagawa, Japan; The United Graduate School of Agricultural Sciences, Ehime University, 3-5-7 Tarumi, 790-8566 Matsuyama, Japan.
authors.forename: Kazuhisa
authors.initials: K
authors.lastname: Mitsui
authors.affiliation: GERSTEL K.K., 1-3-1 Nakane, Meguro-ku, 152-0031 Tokyo, Japan.
authors.forename: Kikuo
authors.initials: K
authors.lastname: Sasamoto
authors.affiliation: Japan Tobacco Inc., 6-2 Umegaoka Aoba-ku, Yokohama-shi, 227-8512 Kanagawa, Japan.
authors.forename: Yuta
authors.initials: Y
authors.lastname: Yoshimura
authors.affiliation: Research Institute for Chromatography, Kennedypark 26, 8500 Kortrijk, Belgium.
authors.forename: Frank
authors.initials: F
authors.lastname: David
authors.affiliation: Research Institute for Chromatography, Kennedypark 26, 8500 Kortrijk, Belgium.
authors.forename: Pat
authors.initials: P
authors.lastname: Sandra
mesh_terms: D008401:Gas Chromatography-Mass Spectrometry / Q000379:methods; D008163:Luminescent Measurements; D008970:Molecular Weight; D012906:Smoke / Q000032:analysis*; D013457:Sulfur Compounds / Q000032:analysis* / Q000737:chemistry; D053719:Tandem Mass Spectrometry / Q000379:methods
chemical_list: D012906:Smoke; D013457:Sulfur Compounds
keywords: Accurate mass detection; Positive chemical ionization (PCI); Selectable (1)D/(2)D GC–Q-TOF-MS; Sulfur chemiluminescence detection (SCD); Tandem mass spectrometry (MS/MS); Tobacco smoke