title: Mass spectrometric identification of cyclic polysulfides in sediment of the Eastern Gulf of Finland. II.
abstract: Nine polysulfides, previously unknown as environmental organic pollutants, were analyzed from a sediment sample from the Eastern Gulf of Finland. The determinations were done by gas chromatography connected to low- and high-resolution mass spectrometers. The structure of the polysulfides was elucidated by determination of isotopic composition of abundant molecular and fragment ions by high-resolution mass spectrometry (HRMS), the interpretation of ion structures in low-resolution mass spectra (LMRS) using the thermochemical approach, the application of fragmentation rules and performing the ICLU simulation of abundance of ions in isotope clusters. Seven compounds were known in literature, but mass spectra were reported for only two of them, both recorded from mixture. Struture evaluation was successful for other substances, but not for the substance(s) in first eluting GC peak, where HRMS date were not obtained. Suggested structures of the cyclic compounds were (in the order of GC retention) 3,4-dithiacyclohexene, 1,2,3-trithiacyclohexane, 3,4,5- trithiacyclohexene, 1,2,4-trithiacyclohexane, cyclopropyl hydrodisulfide, 1,2-dithiole-3-thione and 1,2,3,4,5-penta- thiacyclo-octane. One acyclic congener identified was dimethyl tetrasulfide.
authors.affiliation: Saint-Petersburg Center of Ecological Safety, Russian Academy of Sciences, 197042 St.-Petersburg, Korpusnaya Str. 18, Russia.
authors.forename: Viatcheslav V
authors.initials: VV
authors.lastname: Takhistov
authors.forename: Larisa O
authors.initials: LO
authors.lastname: Khoroshko
authors.forename: Igor V
authors.initials: IV
authors.lastname: Viktorovskii
authors.forename: Mirja
authors.initials: M
authors.lastname: Lahtiperä
authors.forename: Jaakko
authors.initials: J
authors.lastname: Paasivirta
mesh_terms: D005387:Finland; D008401:Gas Chromatography-Mass Spectrometry / Q000379:methods*; D019015:Geologic Sediments / Q000737:chemistry*; D006571:Heterocyclic Compounds / Q000737:chemistry*; D007553:Isotope Labeling; D015394:Molecular Structure; D013440:Sulfides / Q000737:chemistry*; D014874:Water Pollutants, Chemical / Q000032:analysis*
chemical_list: D006571:Heterocyclic Compounds; D013440:Sulfides; D014874:Water Pollutants, Chemical; C032915:polysulfide