A method has been developed on the SCIEX QTRAP® 6500+ System for the detection of underivatized glyphosate and its metabolite AMPA in water and beer samples using LC-MS/MS. Simple sample preparation and a large volume injection provided lower limits of detection (LOQ) of 100 ng/L in water and 200 ng/L in beer. 40 beers samples were analyzed with glyphosate findings between 0.22 to 23.78 µg/L, with results correlating with previous reported data where available.
Non-targeted, data independent acquisition for suspect screening is advantageous for collecting MS and MSMS data on all compounds in a sample. Processing this type of data with a targeted list ensures that all MSMS data for all peaks are collected during acquisition.
Combining the licensed National Institute of Technology (NIST) MS/MS Spectral Library with the SCIEX All-In-One High Resolution MS/MS library, a comprehensive MS/MS spectral library bundle containing 17,708 compound entries is provided, for accurate and efficient MS/MS library searching for compound identification, data mining, and compound database management.
Co-eluting interferences have been shown for PFOS and PFHxS when monitoring the [SO3]- fragment ion. Here, accurate mass spectrometry was used to mass resolve PFOS & PFHxS from these interferences. The separation used was able to chromatographically resolve the interferences using a 6.5 minute gradient. The interferences were then characterized using their MS/MS fragmentation spectra and library searching.
Using the SCIEX X500B System with SCIEX OS Software, a workflow for the analysis of polymers using the SCIEX X500B System was demonstrated using an ethoxylated propoxylated alcohol sample. Over 1000 different combinations of alkyl, ethoxylate, and propylene oxide groups were identified using a suspect screening approach. Data reduction approaches in SCIEX OS Software 2.0.1 enabled the grouping of adducts and charge states, followed by KMD analysis to further reduce the dataset complexity into several homologous series differing by only normalized repeating units.
An accurate and robust LC-MRM method using a smaller volume direct injection approach has been developed on the QTRAP 6500+ system, with sensitivity demonstrated to easily meet the current recommended limits set by the European authorities for drinking water (February 2020). Several PFAS specific analytical challenges have been addressed with this method, ensuring the method is easily implemented into labs. Data was also generated on the SCIEX 7500 system to highlight the advantages of increased sensitivity.
PFAS drinking water analysis by EPA Method 5331 using the SCIEX 5500+ System. Excellent sensitivity and precision were as shown; the “in-sample” minimum reporting limits were 2 ng/L for all analytes except PFHpA which was 4 ng/L. Novel perfluorinated ether carboxylic and sulfonic acids were detected in 0.50 ng/mL standard, which corresponds to 2 ng/L in sample, significantly below the US EPA drinking water guidelines of 70 ng/L for PFOS and PFOA. Custom built calculations and flagging rules in SCIEX OS Software streamlined data review and report generation.
Nontargeted HRMS approach utilizing statistical comparison tools in MarkerView Software to identify features undergoing transformation or removal processes during water/wastewater treatment. Data collected using SWATH Acquisition on the X500R QTOF System.
Combining QTRAP speed and sensitivity allows for the collection of MRM and full-scan MS/MS spectra for targeted anthropogenic pollutants in water samples. Using SCIEX OS-Q Software for library searching provides additional stringency in identity confirmation to protect against reporting false positives and provide more results confidence.
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