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

Hogenboom, A.C.; Leerdam, J.A. van; Voogt, P. de

doi:10.1016/j.chroma.2008.08.053

Cited by 252 publications

(170 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%

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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%

“…Some groups have introduced a retention time index [6] to cope with this limitation. In order for a more complete predictor, training/validation sets comprising different compounds could be incorporated.…”

Section: Development Of Retention Time Predictormentioning

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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“…In addition, LC-MS screening of fraction 6a was also performed elsewhere, resulting in the identification of a compound with a molecular weight of 203.24, which could be represented by three isomers of the nitrogen polycyclic aromatic compound (PAC) azapyrene. 8 A list of compounds tentatively identified in Fractions 6a and 13b and for which we could obtain standards is shown in Table 2. In order to verify that the compounds were actually present in the fractions causing developmental toxicity, we prepared a test mix containing all candidate chemicals shown in Table 2, and subjected this mix to the RP-HPLC fractionation procedure and GC-MSD analysis to determine if they actually elute in the appropriate fractions.…”

Section: Articlementioning

confidence: 99%

Effect-Directed Analysis of Municipal Landfill Soil Reveals Novel Developmental Toxicants in the Zebrafish Danio rerio

Legler

Velzen

Cenijn

et al. 2011

Environ. Sci. Technol.

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b S Supporting Information ' EXPERIMENTAL SECTION Chemicals. All solvents were of pro analyze (p.a.) quality or better, and purchased from J.T. Baker (Deventer, The Netherlands) or Merck (Darmstadt, Germany) unless stated otherwise. Dichloromethane was purchased from LGC (Middlesex, U.K.). Chemicals purchased following tentative identification (Tables 1 and 2) included 9-methylacridine (>99%, ACROS, Geel, Belgium), 3,6 dimethylphenanthrene (p.a.,

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“…The strong potential of Orbitrap for identification purposes comes from its high resolution, as recently illustrated for different organic pollutants [6,8,24]. However, Orbitrap has been much less used for quantification purposes.…”

Section: Application To Sewage Water Samplesmentioning

confidence: 99%

“…Orbitrap and time-of-flight (TOF) instruments, in environmental sciences relies on its capability to 65 perform both targeted as well as non-targeted analysis, based on full-spectrum accurate-mass acquisition at good sensitivity [7]. Efficient screening strategies using HRMS have allowed the detection and identification of various drugs of abuse in environmental and wastewater samples, in some cases even without the need of reference standards, but with high confidence due to the high mass accuracy measurements [8,9]. 70 4/22 determination of these compounds is complicated due to the complexity of the samples and low analyte concentrations.…”

Section: Introduction 50mentioning

confidence: 99%

Performance of the linear ion trap Orbitrap mass analyzer for qualitative and quantitative analysis of drugs of abuse and relevant metabolites in sewage water

Bijlsma

Emke

Hernández

et al. 2013

Analytica Chimica Acta

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

Cited by 252 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

Effect-Directed Analysis of Municipal Landfill Soil Reveals Novel Developmental Toxicants in the Zebrafish Danio rerio

Performance of the linear ion trap Orbitrap mass analyzer for qualitative and quantitative analysis of drugs of abuse and relevant metabolites in sewage water

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