Detection and identification of non-target unknown pollutants during pesticide TOF screening

aims

Non-target unidentified contaminants in natural river water were successfully identified when TOF/MS was used to screen a wide range of pesticides in environmental water.

background

TOF screening is often used for target screening activities, and a large database for screening is used to determine the major components of the target analyte. Screening pesticide contamination is one of the most important analyses when analyzing environmental water use. However, other contaminants, such as veterinary or human drugs and their metabolites, may also exhibit ultra-trace levels similar to pesticides and cause the same hazards to aquatic ecosystems.

The discovery of a non-target compound identifies and identifies the compound. TOF test equipment must be sufficiently sensitive and accurate to ensure that unknown materials are properly detected and identified while maintaining the precise mass accuracy of very low concentrations of compounds. The correct accurate mass data for low-energy precursor ions and MSE high-energy fragment ions, as well as narrow chromatographic extraction windows, make identification of non-targets more reliable.

method

The Waters XevoTM G2 QTof works with ACQUITY UPLC® and ChromaLynxTMXS software data processing for rapid screening of river water extracted with Oasis® HLB Cartridges. UPLC® universal screening gradient was used with a run time of 5 minutes. The mobile phase used was 10 mM ammonium acetate solution dissolved in water and 10 mM ammonium acetate dissolved in methanol. The river blank blank was screened to check for any possible background contaminants. After convolution by ChromaLynx XS software, a distinct peak was found at 2.44 minutes, as shown in Figure 1, with an ion mass-to-charge ratio (m/z) of 237.0103.

When analyzing the precise mass ions using the chemical elements of MassLynxTM application management software, the most probable molecular formula was found to be C15H13N2O, which was selected as the most suitable molecular formula with i-FITTM. This formula is consistent with protonated carbamazepine, a human anti-spasmodic and stable mood drug. The low-energy MS and high-energy MSE spectra acquired at 2.44 minutes were subsequently processed using the MassFragmentTM tool, as shown in Figure 2, and the results were consistent with the carbamazepine parent molecule and its major fragment ions.

Finally, the results were determined by comparison with carbamazepine standard solvents. As shown in Figure 3, the solvent standard data matches the non-target contaminant data, which clearly indicates that the unintended compound is carbamazepine.

to sum up

Oasis HLB SPE extraction, rapid ACQUITY UPLC separation, Xevo G2 QTof detection and subsequent data processing by ChromaLynxMS software successfully screened natural river water.

The use of non-target screening methods detects and identifies unintended contaminants, the drug molecule carbamazepine.

The accurate and reproducible precision mass data obtained by the Xevo G2 QTof clarifies the structure of the precursor and fragment ions. This method provides the analyst with a plan for screening and discovery of the dart target, and the final result is highly reliable.

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