Nontarget screening;
Suspect screening;
High resolution mass spectrometry;
Polar contaminants;
WWTP effluent;
IONIZATION-MASS-SPECTROMETRY;
PERFORMANCE LIQUID-CHROMATOGRAPHY;
SOLVATION ENERGY RELATIONSHIPS;
HYDROGEN/DEUTERIUM EXCHANGE;
TRANSFORMATION PRODUCTS;
EMERGING CONTAMINANTS;
ORGANIC CONTAMINANTS;
FRESH-WATER;
US STREAMS;
PHARMACEUTICALS;
D O I:
10.1016/j.envpol.2013.07.048
中图分类号:
X [环境科学、安全科学];
学科分类号:
08 ;
0830 ;
摘要:
To detect site-specific, suspected and formerly unknown contaminants in a wastewater treatment plant effluent, we established a screening procedure based on liquid chromatography high resolution mass spectrometry (LC-HRMS) with stepwise identification schemes. Based on automated substructure searches a list of 2160 suspected site-specific and documented water contaminants was reduced to those amenable to LC-HRMS. After searching chromatograms for exact masses of suspects, presumably false positive detections were stepwise excluded by retention time prediction, the evaluation of isotope patterns, ionization behavior, and HRMS/MS spectra. In nontarget analysis, peaks for identification were selected based on distinctive isotope patterns and intensity. The stepwise identification of nontarget compounds was automated by a plausibility check of molecular formulas using the Seven Golden Rules, an exclusion of compounds with presumably low commercial importance and an automated HRMS/MS evaluation. Six suspected and five nontarget chemicals were identified, of which two have not been previously reported as environmental pollutants. (C) 2013 Elsevier Ltd. All rights reserved.
引用
收藏
页码:25 / 32
页数:8
相关论文
共 55 条
[1]
[Anonymous], 2010, R: A language and environment for statistical computing
机构:
Kyoto Univ, Grad Sch Engn, Res Ctr Environm Qual Management, Otsu, Shiga 5200811, JapanKyoto Univ, Grad Sch Engn, Res Ctr Environm Qual Management, Otsu, Shiga 5200811, Japan
Azuma, Takashi
;
Nakada, Norihide
论文数: 0引用数: 0
h-index: 0
机构:
Kyoto Univ, Grad Sch Engn, Res Ctr Environm Qual Management, Otsu, Shiga 5200811, JapanKyoto Univ, Grad Sch Engn, Res Ctr Environm Qual Management, Otsu, Shiga 5200811, Japan
Nakada, Norihide
;
Yamashita, Naoyuki
论文数: 0引用数: 0
h-index: 0
机构:
Kyoto Univ, Grad Sch Engn, Res Ctr Environm Qual Management, Otsu, Shiga 5200811, JapanKyoto Univ, Grad Sch Engn, Res Ctr Environm Qual Management, Otsu, Shiga 5200811, Japan
Yamashita, Naoyuki
;
Tanaka, Hiroaki
论文数: 0引用数: 0
h-index: 0
机构:
Kyoto Univ, Grad Sch Engn, Res Ctr Environm Qual Management, Otsu, Shiga 5200811, JapanKyoto Univ, Grad Sch Engn, Res Ctr Environm Qual Management, Otsu, Shiga 5200811, Japan
机构:
Kyoto Univ, Grad Sch Engn, Res Ctr Environm Qual Management, Otsu, Shiga 5200811, JapanKyoto Univ, Grad Sch Engn, Res Ctr Environm Qual Management, Otsu, Shiga 5200811, Japan
Azuma, Takashi
;
Nakada, Norihide
论文数: 0引用数: 0
h-index: 0
机构:
Kyoto Univ, Grad Sch Engn, Res Ctr Environm Qual Management, Otsu, Shiga 5200811, JapanKyoto Univ, Grad Sch Engn, Res Ctr Environm Qual Management, Otsu, Shiga 5200811, Japan
Nakada, Norihide
;
Yamashita, Naoyuki
论文数: 0引用数: 0
h-index: 0
机构:
Kyoto Univ, Grad Sch Engn, Res Ctr Environm Qual Management, Otsu, Shiga 5200811, JapanKyoto Univ, Grad Sch Engn, Res Ctr Environm Qual Management, Otsu, Shiga 5200811, Japan
Yamashita, Naoyuki
;
Tanaka, Hiroaki
论文数: 0引用数: 0
h-index: 0
机构:
Kyoto Univ, Grad Sch Engn, Res Ctr Environm Qual Management, Otsu, Shiga 5200811, JapanKyoto Univ, Grad Sch Engn, Res Ctr Environm Qual Management, Otsu, Shiga 5200811, Japan