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Advancing towards universal screening for organic pollutants in waters

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In this article, a hybrid quadrupole time-of-flight (QTOF) MS was combined with both liquid and gas chromatography (using a single instrument) for screening of around 2000 compounds in waters.
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This article is published in Journal of Hazardous Materials.The article was published on 2015-01-23 and is currently open access. It has received 122 citations till now.

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Towards the review of the European Union Water Framework Directive: Recommendations for more efficient assessment and management of chemical contamination in European surface water resources.

TL;DR: 10 recommendations to improve monitoring and to strengthen comprehensive prioritization, to foster consistent assessment and to support solution-oriented management of surface waters are given.
Journal ArticleDOI

Extended Suspect and Non-Target Strategies to Characterize Emerging Polar Organic Contaminants in Raw Wastewater with LC-HRMS/MS

TL;DR: An integrated workflow based on liquid chromatography coupled to a quadrupole-time-of-flight mass spectrometer (LC-QTOF-MS) was developed and applied to detect and identify suspect and unknown contaminants in Greek wastewater.
Journal ArticleDOI

An investigation into the occurrence and removal of pharmaceuticals in Colombian wastewater

TL;DR: Data on the occurrence of pharmaceuticals reported in this paper are the basis for current studies that aim to develop efficient systems for the degradation/removal of these compounds from the aquatic environment.
Journal ArticleDOI

Wide-scope target screening of >2000 emerging contaminants in wastewater samples with UPLC-Q-ToF-HRMS/MS and smart evaluation of its performance through the validation of 195 selected representative analytes

TL;DR: This study presents the development and validation of a comprehensive quantitative target methodology for the analysis of 2316 emerging pollutants in water based on Ultra-Performance Liquid Chromatography Quadrupole-Time-Of-Flight Mass Spectrometry (UPLC-Q-ToF-HRMS/MS).
References
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Journal ArticleDOI

LC-high resolution MS in environmental analysis: from target screening to the identification of unknowns

TL;DR: For the identification and structure elucidation of unknown compounds within a reasonable time frame and with a reasonable soundness, advanced automated software solutions as well as improved prediction systems for theoretical fragmentation patterns, retention times, and ionization behavior are needed.
Book

Mass Spectrometry : A Textbook

TL;DR: The principles of ionization and ion dissociation, isotopic composition and accurate mass-instrumentation, practical aspects of electron ionization, fragmentation of organic Ions and interpretation of EI Mass Spectra are discussed in this article.
Journal ArticleDOI

Strategies to Characterize Polar Organic Contamination in Wastewater: Exploring the Capability of High Resolution Mass Spectrometry

TL;DR: High accuracy, high resolution data combined with tailor-made nontarget processing methods provided vital information for the identification of a wider range of heteroatom-containing compounds in the environment.
Journal ArticleDOI

Accurate mass screening and identification of emerging contaminants in environmental samples by liquid chromatography-hybrid linear ion trap Orbitrap mass spectrometry

TL;DR: The applications of accurate mass screening and identification described in this article demonstrate that the LC-LTQ FT Orbitrap MS is well equipped to meet the challenges posed by newly emerging polar contaminants.
Journal ArticleDOI

Current use of high-resolution mass spectrometry in the environmental sciences.

TL;DR: A critical review of current use of HRMS in the environmental sciences to give an overview of the main characteristics of HR MS, its strong potential in environmental mass spectrometry and the trends observed over the last few years.
Related Papers (5)
Frequently Asked Questions (9)
Q1. What is the advantage of TOF MS?

435Another advantage of the screening method applied is that TOF MS always works under 436accurate-mass full-spectrum acquisition mode, which implies that MS data remain available 437to be reprocessed at any time. 

Benzodiazepines (diazepam and 398oxazepam), anti-depressant venlafaxine, anti-epileptic carbamazepine and veterinary 399pharmaceutical levamisole (also used as an adulterant in cocaine) were detected in effluent 400wastewater. 

Among pharmaceuticals, the antibiotic ofloxacin, 298the anti-inflammatory/analgesic drug diclofenac, the angiotensin II receptor antagonists 299valsartan and irbesartan, the antidepressant venlafaxine and the anti-epileptic carbamazepine 300were the most frequently found. 

Two fragments (m/z 234.1278 and 186.1277) observed in the HE spectrum had 339been previously reported for this compound by using an LTQ-Orbitrap with a resolving 340power of 30,000 [24]. 

Other herbicides such as atrazine, simazine, 373diflufenican, the transformation products atrazine-desisopropyl and terbumeton-desethyl, the 374insecticide chlorpyriphos-ethyl and the fungicides fenarimol and propiconazole were also 375detected in a large number of samples (9-10 out of 12). 

348A summary of the positive findings found in the samples analyzed is shown in Figure 4. 349Among the detected compounds in surface water samples, around 70% corresponded to 350pesticides, being herbicides and fungicides the most commonly identified. 

As the 325reference standard was not available, chemical structures for the most abundant fragment 326ions were suggested based on their accurate masses, using the MassFragment software 327(Waters). 

This software applies a bond-disconnecting methodology to obtain possible 328structures for the fragment ions from a given molecule. 

In a subsequent step, 445those pollutants detected and considered as relevant should be included in monitoring 446programs that would normally apply target quantitative methods, e.g. using MS/MS with 447triple quadrupole analyzer.