Abstract
This study investigates the APCI mechanisms associated with chlorinated ethanes in an attempt to define conditions under which unique pseudo-molecular adducts, in addition to chloride ion, can be produced for analytical measurements using IMS and MS. The ionization chemistry of chlorinated compounds typically leads to the detection of only the halide ions. Using molecular modeling, which provides insights into the ion formation and relative binding energies, predictions for the formation of pseudo-molecular adducts are postulated. Predicted structures of the chloride ion with multiple hydrogens on the ethane backbone was supported by the observation of specific pseudo-molecular adducts in IMS and MS spectra. With the proper instrumental conditions, such as short reaction times and low temperatures, the molecular species of many chlorinated ethanes can be detected, allowing for identification of specific compounds.
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References
Agency for Toxic Substances and Disease Registry (ATSDR) (2006) Toxicological Profile for 1,1,1-Trichloroethane".http://www.atsdr.cdc.gov/toxprofiles/tp70.pdf
Riley RG, Zachara JM, Wobber FJ (1992) Chemical contaminants on DOE lands and selection of contaminant mixtures for subsurface science research. U.S. Dept. of Energy, Office of Energy Research, Subsurface Science Program, Washington, D.C.
Hewitt AD, Lukash NJ (1999) Field Anal Chem Technol 3:193–200
Buttner WJ, Penrose WR, Stetter JR (1995) Field-usable portable analyzer for chlorinated organic compounds; USDOE Morgantown Energy Technology Center, WV (United States)
Oster T, Kühn A, Illenberger E (1989) Int J Mass Spectrom Ion Process 89:1–72
Nicoletti A, Paradisi C, Scorrano G (2001) Rapid Commun Mass Spectrom 15:1904–1911
Eiceman G, Shoff D, Harden C, Snyder A, Martinez P, Fleischer M, Watkins M (1989) Anal Chem 61:1093–1099
Ewing RG, Atkinson DA, Eiceman G, Ewing G (2001) Talanta 54:515–529
Lawrence A, Neudorfl P (1988) Anal Chem 60:104–109
Daum KA, Atkinson DA, Ewing RG (2001) Talanta 55:491–500
Taylor SJ, Piper LJ, Connor JA, FitzGerald J, Adams JH, Harden CS, Shoff DB, Davis DM, Ewing RG (1998) IJIMS 1:58–63
Frisch M, Trucks G, Schlegel H, Scuseria G, Robb M, Cheeseman J, Montgomery J Jr, Vreven T, Kudin K, Burant J (2004) Inc., Wallingford, CT, 4
Parr RG, Yang RGPW (1989) Density-functional theory of atoms and molecules. Oxford University Press, Oxford
Becke AD (1988) Phys Rev A 38:3098
Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785
Hill CA, Thomas CLP (2003) Analyst 128:55–60
Ewing RG, Waltman MJ (2010) Int J Mass Spectrom 296:53–58
Lias SG, Bartmess JE, Liebman JF, Levin RD, Mallard WG (1988) J Phys Chem Ref Data 17:Suppl 1
Boutegrabet L, Kanawati B, Gebefügi I, Peyron D, Cayot P, Gougeon RD, Schmitt-Kopplin P (2012) Chem Eur J 18:13059–13067
Ewing RG, Eiceman GA, Harden CS, Stone JA (2006) Int J Mass Spectrom. 255–256, 76–85
Acknowledgments
The Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for the U.S. Department of Energy by Battelle under Contract DE-AC05-76RL01830. The Idaho National Laboratory is operated by Battelle Energy Alliance under DOE Idaho Operations Office contract DE-AC99ID13727.
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Ewing, R.G., Atkinson, D.A. & Benson, M.T. Atmospheric pressure ionization of chlorinated ethanes in ion mobility spectrometry and mass spectrometry. Int. J. Ion Mobil. Spec. 18, 51–58 (2015). https://doi.org/10.1007/s12127-015-0174-z
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DOI: https://doi.org/10.1007/s12127-015-0174-z