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BBGes developing accurate mass LC-MSMS spectra library of drugs with SmileMS

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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 Khler 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."