Applying a new accurate mass library for environmental contaminants combined with open-source library information for suspect and non-target screening of contaminants in water


Environmental regulations throughout the world currently focus on monitoring a limited number of well-known compounds that are assumed to be responsible for significant ecological and human health related risks. However, these priority pollutants represent only a small fraction of the anthropogenic chemicals that are used, and consequently found in the environment. Apart from the legal requirement for surveillance screening for potential contaminants in surface waters in the EU, there is a growing interest to collect occurrence data for contaminants of emerging concern.
Agilent Q-TOF LC/MS instruments allow for full spectrum acquisition with high sensitivity and at a very high data rate. This is essential to obtain information on molecular ions, isotope patterns, and fragments with a single large volume direct injection of water samples. Compound databases containing accurate mass MS/MS spectral data for all expected contaminants, as well as those theoretically predicted, and their transformation products have been proven to assist in the identification of potentially relevant compounds and support efficient data analysis.
Here we show the use of the new Agilent MassHunter Water Screening Personal Compound Database and Library (PCDL) in combination with open source library information in suspect and non-target screening workflows helping to automate and facilitate complex data analysis and to identify relevant peaks much faster and with high confidence.


Susanne Soelter

Dr. Susanne Soelter is working as a Product Specialist for LC/MS at Agilent Technologies, where she focuses on the environmental market.
Before joining Agilent she worked as an LC/MS Application Specialist at Varian Inc..
Susanne Soelter holds a PhD degree in organic chemistry from the University of Hamburg.