Wide-scope screening of polar contaminants of concern in water: A critical review of liquid chromatography-high resolution mass spectrometry-based strategies

Menger, Frank; Gago-Ferrero, Pablo; Wiberg, Karin; Ahrens, Lutz

doi:10.1016/j.teac.2020.e00102

Cited by 80 publications

(96 citation statements)

References 127 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“… 16 − 18 Suspect screening using a smartly selected list of suspects can be a powerful screening tool for studies aiming at a specific group of chemicals of interest (e.g., pesticide TPs). 19 …”

Section: Introductionmentioning

confidence: 99%

Identification of Pesticide Transformation Products in Surface Water Using Suspect Screening Combined with National Monitoring Data

Menger

Boström

Jonsson

et al. 2021

Environ. Sci. Technol.

Self Cite

View full text Add to dashboard Cite

Pesticides are widespread anthropogenic chemicals and well-known environmental contaminants of concern. Much less is known about transformation products (TPs) of pesticides and their presence in the environment. We developed a novel suspect screening approach for not well-explored pesticides ( n = 16) and pesticide TPs ( n = 242) by integrating knowledge from national monitoring with high-resolution mass spectrometry data. Weekly time-integrated samples were collected in two Swedish agricultural streams using the novel Time-Integrating, MicroFlow, In-line Extraction (TIMFIE) sampler. The integration of national monitoring data in the screening approach increased the number of prioritized compounds approximately twofold (from 23 to 42). Ultimately, 11 pesticide TPs were confirmed by reference standards and 12 TPs were considered tentatively identified with varying levels of confidence. Semiquantification of the newly confirmed TPs indicated higher concentrations than their corresponding parent pesticides in some cases, which highlights concerns related to (unknown) pesticide TPs in the environment. Some TPs were present in the environment without co-occurrence of their corresponding parent compounds, indicating higher persistency or mobility of the identified TPs. This study showcased the benefits of integrating monitoring knowledge in this type of studies, with advantages for suspect screening performance and the possibility to increase relevance of future monitoring programs.

show abstract

Section: Introductionmentioning

confidence: 99%

Identification of Pesticide Transformation Products in Surface Water Using Suspect Screening Combined with National Monitoring Data

Menger

Boström

Jonsson

et al. 2021

Environ. Sci. Technol.

Self Cite

View full text Add to dashboard Cite

show abstract

“…Since the data acquisition rate is mass resolution dependent, a higher scan rate could be achieved by lowering mass resolution, especially when coupled to UHPLC. 12 To achieve both quantitation and screening using the Q-Orbitrap, mass resolution and the number of isolation windows need to be reduced. To maintain selectivity for screening, quantitation and identification, full MS remained at 70,000 FWHM while MS/MS data were acquired using either DIA at 17,500 FWHM with 9 isolation windows or all ion fragmentation (AIF) at 35,000 FWHM.…”

Section: Q-orbitrap Parameter Settingsmentioning

confidence: 99%

“…Over the last decade, applications of GC‐ and LC‐high resolution mass spectrometry (HRMS) including Orbitrap and time‐of‐flight (TOF) have been extensively explored and developed for the analysis of pesticides and other chemical contaminants in food 6,11–19 . The HRMS methods have significantly expanded the testing scope of pesticides, 20–22 offering the quantitation of 655 pesticides 23 and screening of 845 pesticides 24 in a 14‐min acquisition.…”

Section: Introductionmentioning

confidence: 99%

“…[7][8][9][10] Over the last decade, applications of GC-and LC-high resolution mass spectrometry (HRMS) including Orbitrap and time-of-flight (TOF) have been extensively explored and developed for the analysis of pesticides and other chemical contaminants in food. 6,[11][12][13][14][15][16][17][18][19] The HRMS methods have significantly expanded the testing scope of pesticides, [20][21][22] offering the quantitation of 655 pesticides 23 and screening of 845 pesticides 24 in a 14-min acquisition. HRMS applications can be based on pesticide standard calibration curves for quantitation and identification, and compound databases or mass spectral libraries for screening.…”

mentioning

confidence: 99%

See 1 more Smart Citation

Applications of nDATA for screening, quantitation, and identification of pesticide residues in fruits and vegetables using UHPLC/ESI Q‐Orbitrap all ion fragmentation and data independent acquisition

et al. 2021

View full text Add to dashboard Cite

High sample throughput and effective multiresidue methods for screening, quantitation, and identification are desired for the analysis of a large number of pesticides in routine monitoring programs for food safety. This study was designed to explore the use of an UHPLC/ESI Q‐Orbitrap nontarget data acquisition for target analysis (nDATA) workflow for screening 655 pesticides and quantifying a small group of 46 most likely incurred pesticide residues in fruits and vegetables in a single analysis. High‐resolution mass spectrometers such as the Q‐Orbitrap offer unique applications for pesticide analysis using full MS scan with data independent acquisition (DIA) or all ion fragmentation (AIF) scan. The experiments were designed to achieve a balance between selectivity and cycle time by considering parameter settings such as mass resolution and the number of mass isolation windows or isolation window widths. Coupled with ultra‐high performance liquid chromatography (UHPLC), both full MS/DIA and full MS/AIF nDATA workflows were evaluated for screening, quantification, and identification in a single analysis. In general, UHPLC/ESI full MS/vDIA detected more fragment ions per pesticide than AIF when one to four fragments were compared. UHPLC/ESI full MS/vDIA and AIF generated comparable quantitative results, but the latter provided slightly better repeatability likely due to its shorter cycle time and more scans across a chromatographic peak. UHPLC/ESI full MS/vDIA may be preferable for screening, quantitation and identification when the testing scope covers a few hundreds of pesticides in a single analysis.

show abstract

“…In the last few years, Ultra-High Performance Liquid chromatography (UHPLC) coupled to tandem MS (MS/MS), or to high-resolution MS (HRMS), have been widely used for accurate quantification of organic micropollutants ( Boix et al, 2014 ;Gracia-Lor et al, 2011 ), or for widescope screening ( Guardian et al, 2021 ;Hernández et al, 2015bHernández et al, , 2015Llorca et al, 2021 ;Lotfi Khatoonabadi et al, 2021 ), respectively. The latter allows the full-data acquisition of all the ionizable compounds present in the sample, enabling the possibility to perform target, suspect or non-target screening, also in a retrospective way ( Choi et al, 2021 ;Hollender et al, 2017 ;Menger et al, 2020 ). The accurate-mass full-spectrum acquisition is highly valuable for the identification of suspect compounds, such as metabolites and transformation products, as there are not analytical reference standards available for many of them, and therefore identification must be based on accurate mass fragmentation ( Boix et al, 2016a( Boix et al, , 2016, among other MS data.…”

Section: Introductionmentioning

confidence: 99%

Wide-scope screening of pharmaceuticals, illicit drugs and their metabolites in the Amazon River

Fabregat‐Safont¹,

Ibáñez²,

Bijlsma³

et al. 2021

Water Research

View full text Add to dashboard Cite

Only a limited number of households in the Amazon are served by sewage collection or treatment facilities, suggesting that there might be a significant emission of pharmaceuticals and other wastewater contaminants into freshwater ecosystems. In this work, we performed a wide-scope screening to assess the occurrence of pharmaceuticals, illicit drugs and their metabolites in freshwater ecosystems of the Brazilian Amazon. Our study included 40 samples taken along the Amazon River, in three of its major tributaries, and in small tributaries crossing four important urban areas (Manaus, Santarém, Macapá, Belém). More than 900 compounds were investigated making use of target and suspect screening approaches, based on liquid chromatography coupled to high-resolution mass spectrometry with ion mobility separation. Empirical collision-cross section (CCS) values were used to help and confirm identifications in target screening, while in the suspect screening approach CCS values were predicted using Artificial Neural Networks to increase the confidence of the tentative identification. In this way, 51 compounds and metabolites were identified. The highest prevalence was found in streams crossing the urban areas of Manaus, Macapá and Belém, with some samples containing up to 30 -40 compounds, while samples taken in Santarém showed a lower number (8 -11), and the samples taken in the main course of the Amazon River and its tributaries contained between 1 and 7 compounds. Most compounds identified in areas with significant urban impact belonged to the analgesics and antihypertensive categories, followed by stimulants and antibiotics. Compounds such as caffeine, cocaine and its metabolite benzoylecgonine, and cotinine (the metabolite of nicotine), were also detected in areas with relatively low anthropogenic impact and showed the highest total prevalence. This study supports the need to improve the sanitation system of urban areas in the Brazilian Amazon and the development of follow-up studies aimed at quantifying exposure levels and risks for Amazonian freshwater biodiversity.

show abstract

Wide-scope screening of polar contaminants of concern in water: A critical review of liquid chromatography-high resolution mass spectrometry-based strategies

Cited by 80 publications

References 127 publications

Identification of Pesticide Transformation Products in Surface Water Using Suspect Screening Combined with National Monitoring Data

Identification of Pesticide Transformation Products in Surface Water Using Suspect Screening Combined with National Monitoring Data

Applications of nDATA for screening, quantitation, and identification of pesticide residues in fruits and vegetables using UHPLC/ESI Q‐Orbitrap all ion fragmentation and data independent acquisition

Wide-scope screening of pharmaceuticals, illicit drugs and their metabolites in the Amazon River

Contact Info

Product

Resources

About