Workflows for targeted quantification, suspect screening and discovery of unknown organic compounds in the environment using high-resolution mass spectrometry
Non-Targeted Compound Screening
Oral Presentation
Prepared by
Contact Information: [email protected]; 302-419-8909
ABSTRACT
With millions of chemicals used in commerce and several thousand new ones introduced daily, it is no surprise that a plethora enter the environment. While toxicological effects of these compounds are evaluated it is important to monitor as many of these compounds as possible. It is unfeasible economically and practically to measure each compound using traditional techniques of acquiring pure analytical standards and quantifying them individually. The use of high resolution accurate mass instruments allows the versatility to look for potentially thousands of compounds during a single analytical run without the need for pure standards. Additionally, several different workflows can be employed with HRMS instruments depending on the type of information required. This paper will discuss three different workflows for measurement of compounds in environmental samples. The first is quantification of target analytes using standards, second involves screening for thousands of compounds using databases with accurate mass MS/MS spectra. The third workflow will describe identifying unknown compounds using structure correlation, mass accuracy, mass defects and other principles. Each workflow will be presented with specific environmental examples and the use of software tools to perform each workflow will also be shown. These tools coupled to high-resolution mass spectrometry make it possible to screen for a vast number of compounds and identify new compounds in the environment.
Non-Targeted Compound Screening
Oral Presentation
Prepared by
Contact Information: [email protected]; 302-419-8909
ABSTRACT
With millions of chemicals used in commerce and several thousand new ones introduced daily, it is no surprise that a plethora enter the environment. While toxicological effects of these compounds are evaluated it is important to monitor as many of these compounds as possible. It is unfeasible economically and practically to measure each compound using traditional techniques of acquiring pure analytical standards and quantifying them individually. The use of high resolution accurate mass instruments allows the versatility to look for potentially thousands of compounds during a single analytical run without the need for pure standards. Additionally, several different workflows can be employed with HRMS instruments depending on the type of information required. This paper will discuss three different workflows for measurement of compounds in environmental samples. The first is quantification of target analytes using standards, second involves screening for thousands of compounds using databases with accurate mass MS/MS spectra. The third workflow will describe identifying unknown compounds using structure correlation, mass accuracy, mass defects and other principles. Each workflow will be presented with specific environmental examples and the use of software tools to perform each workflow will also be shown. These tools coupled to high-resolution mass spectrometry make it possible to screen for a vast number of compounds and identify new compounds in the environment.
