BBGes developing accurate mass LC-MSMS spectra library of drugs with SmileMS
GENEVA, Switzerland / September 29, 2010 — The Institute of Toxicology in the Clinical Toxicology and Poison Information Centre Berlin (BBGes) and Geneva Bioinformatics (GeneBio) SA have joined in a fruitful collaboration using SmileMS software to create a new spectral library taking advantage of high mass accuracy data.
Dr. Thomas Grobosch and Christoph Köhler at the BBGes have begun a project to establish a generic screening method using a fully automated on-line extraction method for the analysis of serum/plasma samples that includes a HPLC for chromatographic separation and QqTOF (quadrupole-time-of-flight) technology for mass spectrometry.
The premier objective of the collaboration is the creation of a dedicated MSMS spectra library of small molecules generated by a QSTAR® instrument (AB SCIEX).
High resolution and accompanying high mass accuracy facilitate the analysis of unknowns and allow toxicologists to be more confident about their identifications. When screening for small molecules, the impact of making appropriate use of high mass accuracy is that the number of candidates is significantly reduced. Done at the fragment level (MSMS), much improved specificity can be attained. However, an adapted algorithm is required to take advantage of a high mass accuracy MSMS library. SmileMS is able to optimise the identification of drugs, poisons and toxins with their metabolites from data acquired on QqTOF instruments.
Thanks to SmileMS the annotation of the new high mass precision MSMS spectra library is officially underway at the lab. "SmileMS is perfect for screening the data generated on the XLC-QqTOF system. With its sophisticated and intelligent data analysis and management, the software generates a comprehensive report of the compounds which it has identified," commented Dr. Grobosch.
"This is a significant moment for GeneBio as SmileMS has proven itself to be the reliable software for high mass accuracy data," said Nasri Nahas, the C.E.O. of GeneBio. "The power of this newly created library, unleashed through SmileMS, will be a great tool for all toxicology labs using QqTOF technology."
AB SCIEX European Conference on MSMS, October 6 - 7, 2010, Noordwijkerhout, The Netherlands. Visit the GeneBio booth #21.
Oral: Dr. Thomas Grobosch’s Scientific Session: Development of a systematic toxicological screening method using an automated on-line SPE/LC/QqTOF System - First experiences
Poster CF15: MSMS spectra library screening of drugs with SmileMS: Coping with spectral variability in a large-scale toxicology study.
Pierre-Alain Binz, Roman Mylonas, Yann Mauron, Annette Jordan, Bernard Favrat, Marc Augsburger, Alexandre Masselot, Nicolas Budin.
Poster CF4: First experiences with automated online-SPE-LC-QqTOF for the use in systematic toxicological analysis.
Christoph Köhler, Thomas Grobosch, Torsten Binscheck
About GeneBio: www.genebio.com
Details of SmileMS: www.genebio.com/products/smilems
About BBGes Berlin: http://www.bbges.de (Website in German)
The Institute of Toxicology (BBGes - Berliner Betrieb für Zentrale Gesundheitliche Aufgaben) is part of the health board of Berlin providing specialist laboratory services. Most of the workload of the Laboratory originates from city hospitals, prisons, drug rehabilitation centres or the State Investigation Bureau in Berlin. Specialist laboratory services include clinical toxicology (laboratory diagnosis of poisoning), therapeutic drug monitoring (TDM), screening for drugs and substance of abuse. It also provides an extensive screening and confirmatory service for common drugs of abuse (DoA), and this is also available for the clinical management of patients in drug misuse cases. The laboratory is accredited according DIN EN ISO 15189 and 17025.
Marketing Manager, GeneBio