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Screening Environmental Samples for a Diverse Range of Compound Classes and Structures with Accurate Mass LC-MS and an Integrated Scientific Information System
Oral Presentation
Prepared by K. Rosnack1, G. Cleland2, L. Mullin3, C. Mallet4, J. Burgess5
1 - Waters Corporation, 34 Maple St, Milford, MA, 01757
2 - Waters Corporation, 34 Maple St, Milford, MA, 01757
3 - Waters Corporation, 34 Maple St, Milford, MA, 01757
4 - Waters Corporation, 34 Maple St, Milford, MA, 01757
5 - Waters Corporation, 34 Maple St, Milford, MA, 01757
Contact Information: ken_rosnack@waters.com; 508-482-4639
ABSTRACT
Introduction
The presence of an increasingly complex array of pharmaceuticals and personal care products (PPCPs) in water bodies throughout the world is placing a greater demand on techniques used to screen for these compounds. Using a high resolution screening technique employing MSe where high and low energy switching enables the acquisition of precursor and fragments ion in a single injection, provides information rich data that can be used to reduce the large number of false detects that arise from the use of accurate mass alone. In combination with an integrated scientific information system, the ability to screen for the presence of PPCPs, their adducts and potential metabolites in a single injection is now possible in a routine laboratory.
Methods
Owing to the wide chemical diversity of the compounds described as PPCPs, the extraction and separation of the many classes and structures pose a major analytical challenge. Depending on detection level required, two alternative approaches could be taken for sample preparation. The first involves simple filtration followed by large volume injection of the water sample. If lower levels of detection were required, a method employing mixed mode solid phase extraction was used. UPLC separation on a 2.1 x 100 mm HSS T3 analytical column (1.7um) was found to provide optimum chromatographic conditions to resolve the range of chemically diverse PPCPs. Experiments were performed on a high resolution LC coupled to a quadrupole time of flight mass spectrometer. Simultaneous acquisition of accurate mass precursor and accurate mass fragment ions provided information rich data with excellent sensitivity. All data was collected and processed with an integrated Scientific Information System.
Preliminary Data
Processing the accurate mass precursor and fragment ion data through a new scientific information system, enabled low level detection of PPCPs, their adducts and metabolites in drinking and environmental water samples. The use of retention time information as well as fragment ions for confirmation resulted in a reduction in the number of false detection from the samples. Simultaneous identification and quantification can be performed on the samples and the results reviewed and reported using a single, integrated platform. This work demonstrates the applicability of accurate mass LC-MS in order to expand the scope of contaminant testing in water samples.
Oral Presentation
Prepared by K. Rosnack1, G. Cleland2, L. Mullin3, C. Mallet4, J. Burgess5
1 - Waters Corporation, 34 Maple St, Milford, MA, 01757
2 - Waters Corporation, 34 Maple St, Milford, MA, 01757
3 - Waters Corporation, 34 Maple St, Milford, MA, 01757
4 - Waters Corporation, 34 Maple St, Milford, MA, 01757
5 - Waters Corporation, 34 Maple St, Milford, MA, 01757
Contact Information: ken_rosnack@waters.com; 508-482-4639
ABSTRACT
Introduction
The presence of an increasingly complex array of pharmaceuticals and personal care products (PPCPs) in water bodies throughout the world is placing a greater demand on techniques used to screen for these compounds. Using a high resolution screening technique employing MSe where high and low energy switching enables the acquisition of precursor and fragments ion in a single injection, provides information rich data that can be used to reduce the large number of false detects that arise from the use of accurate mass alone. In combination with an integrated scientific information system, the ability to screen for the presence of PPCPs, their adducts and potential metabolites in a single injection is now possible in a routine laboratory.
Methods
Owing to the wide chemical diversity of the compounds described as PPCPs, the extraction and separation of the many classes and structures pose a major analytical challenge. Depending on detection level required, two alternative approaches could be taken for sample preparation. The first involves simple filtration followed by large volume injection of the water sample. If lower levels of detection were required, a method employing mixed mode solid phase extraction was used. UPLC separation on a 2.1 x 100 mm HSS T3 analytical column (1.7um) was found to provide optimum chromatographic conditions to resolve the range of chemically diverse PPCPs. Experiments were performed on a high resolution LC coupled to a quadrupole time of flight mass spectrometer. Simultaneous acquisition of accurate mass precursor and accurate mass fragment ions provided information rich data with excellent sensitivity. All data was collected and processed with an integrated Scientific Information System.
Preliminary Data
Processing the accurate mass precursor and fragment ion data through a new scientific information system, enabled low level detection of PPCPs, their adducts and metabolites in drinking and environmental water samples. The use of retention time information as well as fragment ions for confirmation resulted in a reduction in the number of false detection from the samples. Simultaneous identification and quantification can be performed on the samples and the results reviewed and reported using a single, integrated platform. This work demonstrates the applicability of accurate mass LC-MS in order to expand the scope of contaminant testing in water samples.