Identification of Anthropogenic Compounds in Urban Environments and Evaluation of Automated Methods for Reading Fragmentation-A Case of River Water.
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.
Osaka City Institute of Public Health and Environmental Sciences; Kansai University; Tottori University of Environmental Studies.
Atsushi
A
Yamamoto
Kansai University.
Naoko
N
Matsumoto
Kansai University.
Hideya
H
Kawasaki
Kansai University.
Ryuichi
R
Arakawa
environmental analysis; fragmentation; high-resolution mass spectrometry; urban environment