Rapid automated screening, identification and quantification of organic micro-contaminants and their main transformation products in wastewater and river waters using liquid chromatography–quadrupole-time-of-flight mass spectrometry with an accurate-mass database

Gómez, María José; Gómez-Ramos, M.M.; Malato, Octavio; Mezcúa, Milagros; Fernández‐Alba, Amadeo R.

doi:10.1016/j.chroma.2010.08.070

Cited by 147 publications

(73 citation statements)

References 19 publications

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“…screening of emerging contaminants [3][4][5][6]. It offers the possibility to investigate the presence of theoretically unlimited compounds once the analysis has been performed and data acquired, and considering their compatibility with the requirements of the chromatographic separation and MS ionization.…”

Section: Of-flight (Qtof)-ms and Linear Ion Trap (Ltq) Orbitrap Ms Hmentioning

confidence: 99%

Critical evaluation of a simple retention time predictor based on LogKow as a complementary tool in the identification of emerging contaminants in water

Bade

Bijlsma

Sancho

et al. 2015

Talanta

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Abstract:There has been great interest in environmental analytical chemistry in developing screening methods based on liquid chromatography-high resolution mass spectrometry (LC-HRMS) for emerging contaminants. Using HRMS, compound identification relies on the high mass resolving power and mass accuracy attainable by these analyzers.When dealing with wide-scope screening, retention time prediction can be a complementary tool for the identification of compounds, and can also reduce tedious data processing when several peaks appear in the extracted ion chromatograms. There are many in silico, Quantitative Structure-Retention Relationship methods available for the prediction of retention time for LC. However, most of these methods use commercial software to predict retention time based on various molecular descriptors. This paper explores the applicability and makes a critical discussion on a far simpler and cheaper approach to predict retention times by using LogKow. The predictor was based on a database of 595 compounds, their respective LogKow values and a chromatographic run time of 18 minutes. Approximately 95% of the compounds were found within 4.0 minutes of their actual retention times, and 70% within 2.0 minutes. A predictor based purely on pesticides was also made, enabling 80% of these compounds to be found within 2.0 minutes of their actual retention times. To demonstrate the utility of the predictors, they were successfully used as an additional tool in the identification of 30 commonly found emerging contaminants in water. Furthermore, a comparison was made by using different mass extraction windows to minimize the number of false positives obtained.

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Section: Of-flight (Qtof)-ms and Linear Ion Trap (Ltq) Orbitrap Ms Hmentioning

confidence: 99%

Critical evaluation of a simple retention time predictor based on LogKow as a complementary tool in the identification of emerging contaminants in water

Bade

Bijlsma

Sancho

et al. 2015

Talanta

View full text Add to dashboard Cite

show abstract

“…Alternatively, hybrid instruments offer the possibility of data-dependent MS/MS acquisition, where MS/MS analysis is triggered if a compound from a target-ion list is detected in the full scan. Moreover, HR-MS instruments can differentiate isobaric compounds with the same nominal mass but different molecular formula due to their higher resolving power [3,12,13,15,16].…”

Section: Target Analysismentioning

confidence: 99%

“…In the analysis of EPs, HR mass spectrometry (HR-MS) has been widely reported [3,[9][10][11][12]. Moreover, for identification of TPs in environmental, food and biological samples, hybrid HR mass analyzers [e.g., linear ion trap Orbitrap MS and quadrupole time-of-flight MS (Q-TOF)] have been used, following specific workflows [12][13][14][15][16].…”

Section: Introductionmentioning

confidence: 99%

“…Moreover, for identification of TPs in environmental, food and biological samples, hybrid HR mass analyzers [e.g., linear ion trap Orbitrap MS and quadrupole time-of-flight MS (Q-TOF)] have been used, following specific workflows [12][13][14][15][16]. More specifically, human and microbial metabolites, oxidation and photodegradation TPs of pharmaceuticals have been discussed often [17][18][19][20][21].…”

Section: Introductionmentioning

confidence: 99%

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Targeted and non-targeted liquid chromatography-mass spectrometric workflows for identification of transformation products of emerging pollutants in the aquatic environment

Bletsou

Jeon

Hollender

et al. 2015

TrAC Trends in Analytical Chemistry

300

184

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A B S T R A C TIdentification of transformation products (TPs) of emerging pollutants is challenging, due to the vast number of compounds, mostly unknown, the complexity of the matrices and their often low concentrations, requiring highly selective, highly sensitive techniques. We compile background information on biotic and abiotic formation of TPs and analytical developments over the past five years. We present a database of biotic or abiotic TPs compiled from those identified in recent years. We discuss mass spectrometric (MS) techniques and workflows for target, suspect and non-target screening of TPs with emphasis on liquid chromatography coupled to MS (LC-MS). Both low-and high-resolution (HR) mass analyzers have been applied, but HR-MS is the technique of choice, due to its high confirmatory capabilities, derived from the high resolving power and the mass accuracy in MS and MS/MS modes, and the sophisticated software developed.

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“…LTQ-Orbitrap is operated in data dependent acquisition (DDA) mode whereby MS and MS n spectra are obtained simultaneously, however the number of compounds able to be acquired is limited and therefore may require subsequent injections. Some studies have been made on the identification of organic pollutants in water by QTOF MS (Gómez et al, 2010;Gonzalez-Mariño et al, 2012;Hernández et al, 2011;Ibáñez et al, 2009) and LTQ Orbitrap MS (Kosma et al, 2014;Pinhancos et al, 2011;Wille et al, 2011).…”

Section: Introductionmentioning

confidence: 99%

Screening of pharmaceuticals and illicit drugs in wastewater and surface waters of Spain and Italy by high resolution mass spectrometry using UHPLC-QTOF MS and LC-LTQ-Orbitrap MS

et al. 2015

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Abstract:The existence of pharmaceuticals and illicit drugs (PIDs) in environmental waters has led many analytical chemists to develop screening methods for monitoring purposes.Water samples can contain a huge number of possible contaminants, commonly at low concentrations, which makes their detection and identification problematic. Liquid chromatography coupled with high resolution mass spectrometry (LC-HRMS) has proven itself effective in the screening of environmental contaminants. The present work investigates the use of the most popular HRMS instruments, quadrupole time-offlight and linear trap quadrupole-Orbitrap, from two different laboratories. A suspect screening for PIDs was carried out on wastewater (influent and effluent) and surface water samples from Castellón, Eastern Spain, and Cremona, Northern Italy, incorporating a database of 107 PIDs (including 220 fragment ions). A comparison between the findings of both instruments and of the samples was made which highlights the advantages and drawbacks of the strategies applied in each case. In total, 28 compounds were detected and/or identified by either/both instruments with irbesartan, valsartan, benzoylecgonine and caffeine being the most commonly found compounds across all samples.

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Rapid automated screening, identification and quantification of organic micro-contaminants and their main transformation products in wastewater and river waters using liquid chromatography–quadrupole-time-of-flight mass spectrometry with an accurate-mass database

Cited by 147 publications

References 19 publications

Critical evaluation of a simple retention time predictor based on LogKow as a complementary tool in the identification of emerging contaminants in water

Critical evaluation of a simple retention time predictor based on LogKow as a complementary tool in the identification of emerging contaminants in water

Targeted and non-targeted liquid chromatography-mass spectrometric workflows for identification of transformation products of emerging pollutants in the aquatic environment

Screening of pharmaceuticals and illicit drugs in wastewater and surface waters of Spain and Italy by high resolution mass spectrometry using UHPLC-QTOF MS and LC-LTQ-Orbitrap MS

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