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6
Routine, Targeted and Non-Targeted Analysis of Environmental Contaminants of Emerging Concern – Development and Validation of a UHPLC Orbitrap MS Method
Conclusion
It is demonstrated that the combination Orbitrap MS hardware and TraceFinder
software is a powerful tool in the analysis of contaminants of emerging concern, with
improved data quality, confidence and credibility in analytical results. These include
the lack of a analytical standards and hence, chromatographic retention time for the
confirmation of non-targeted compounds dictated that caution must be taken to avoid
the false-identification of CECs.
True positive identification of targeted and tentative identification of non-targeted
compounds including pharmaceutically active compounds, endocrine disrupting
compounds and environmental metabolites;
To achieve unambiguous identification of targeted and non-targeted analytes, a
mass resolving power of 140,000 should always be used along with a 2.1x100
mm UHPLC column that produces chromatographic peak of full-width-at-half-
maximum of 3–5 sec.
Identification by accurate mass of M and isotopic (M+1) peaks and their relative
intensity of M/(M+1) can achieve reliable results. Confirmation by fragment
ion(s), as suggested by SANCO (Ref. 2), library search and complementary
UHPLC information can be useful to improve the confidence and credibility of
results.
References
1. “The Determination of Emerging Organic Pollutants in Environmental Matrices
by Liquid Chromatography-Tandem Mass Spectrometry (LC-MS/MS)”, Ontario
Ministry of the Environment method E3454. Available via
laboratoryservicesbranch@ontario.ca.2. “Method validation and quality control procedures for pesticide residues analysis
in food and feed” , Document N° SANCO/12495/2011.
Acknowledgements
We would like to thank Dr. Vince Taguchi, Dr. Eric Reiner and Ms. Renee Luniewski for
providing valuable suggestions to make this work possible.
Splenda is a Registered trademark of McNeil Nutritionals, LLC. Microsoft and Excel are registered trademarks of
Microsoft Corporation. Waters is a trademark of Waters Corporation. All other trademarks are the property of Thermo
Fisher Scientific and its subsidiaries. This information is not intended to encourage use of these products in any
manner that might infringe the intellectual property rights of others.
pounds found in these 10 WWTP
ositive and negative mode using the
op 10
th
percentile of area counts,
tion.
ation.
TABLE 2. Results of non-targeted compound analysis (Occu.: Occurrence; CBZ:
Carbamazepine).
Compound Name
Occu. Compound Name
Occu.
Benzotriazol
100% Isoproturon-didemethyl
80%
Methyl-Benzotriazol
100% Primidon
80%
N,N-Didesvenlafaxin
100% 3-(4-Methylbenzylidene)-camphor
70%
N-Desvenlafaxine
100% Valsartan
70%
O-Desvenlafaxine
100% Acridone
60%
Tramadol
100% Dimethachlor
60%
Venlafaxine
100% 2-(2-Hydroxy-5-methylphenyl)benzotriazole
50%
Lamotrigin
100% 2-Ethylhexyl-4-methoxycinnamate
50%
Metoprolol
100% Clarithromycin
50%
Acridine
100% Valsartan
80%
Dinoseb
100% OH-Diclofenac
80%
n-Perfluorooctanoic acid
100% 2-(2,4-Dichlorophenoxyl)-phenol
80%
Galaxolidone
100% 5-Chloro-2-(2-chlorophenoxyl)-phenol
80%
Nonylphenol monoethoxylate 100% 5-Chloro-2-(4-chloro-2-hydroxyl-phenyl)phenol
80%
Perfluorooctane sulfonate
100% 5-Chloro-2-(4-chlorophenoxyl)-phenol
80%
Carbamazepine-10,11-epoxide 100% Irbesartan
70%
10,11-Epoxide-CBZ
100% Bentazon
70%
OH-CBZ
100% Ethofumesate
70%
Fenofibric-Acid
100% Oxazepam
70%
3-Phenoxybenzoic acid
90% Prometon
60%
Sucralose
90% Terbumeton
60%
Nonylphenol diethoxylate
90% Phenazon (Antipyrine)
60%
Di-OH-CBZ
90% Primidon
60%
Perfluorohexane sulfonate
90% Fluconazole
60%