Identification of Anthropogenic Compounds in Urban Environments and Evaluation of Automated Methods for Reading Fragmentation

DOI Web Site 18 References Open Access

Bibliographic Information

Other Title
  • A Case of River Water

Description

A workflow based on liquid chromatography/high-resolution mass spectrometry (LC/HR-MS) was applied for the identification of compounds in urban environments. Substances extracted by solid-phase extraction from river water were wholly analyzed by LC/HR-MS without any purification. Fragmentation in collision-induced dissociation was manually studied for the 20 most intense ions in positive- and negative-ion electrospray ionization with accurate mass determination at a resolution of 100,000. Sixteen anthropogenic compounds in the extract were identified and confirmed using standard reference reagents. These compounds consisted of pharmaceuticals, surfactants, flame retardants, and industrial intermediates. The majority of the compounds are common in our daily life. In the identification process, two automated methods, MAGMa and MetFrag/MetFusion, for reading fragmentation were evaluated for the sixteen compounds. Although automated methods could be used to retrieve the correct molecular structures in most cases, they could not always be promoted to the top rank. Automated methods have yet to be a complete solution for identifying chemical compounds, but will considerably reduce the burden for humans in reading fragmentation.

Journal

  • Mass Spectrometry

    Mass Spectrometry 5 (1), A0045-A0045, 2016

    The Mass Spectrometry Society of Japan

References(18)*help

See more

Related Projects

See more

Keywords

Details 詳細情報について

Report a problem

Back to top