Mass-MetaSite: High-Throughput MetID
Mass-MetaSite is a new approach for the automatic identification of metabolites from Liquid Chromatography - Mass Spectrometry data [1], reducing manual analysis from several hours to only a few minutes per compound. The program is able to assign chemical structures to each automatically detected chromatographic peak based on the MS and MS/MS fragmentation pattern of the substrates and metabolites. Validation has been performed using over 150 metabolite incubations in recombinant and/or Human Liver microsomes, yielding a top-ranked prediction success rate of >80%.
From data acquisition to metabolite structure elucidation in 2 minutes.
A revolution in Met ID for Drug Discovery.
Features of MassMetaSite:
Reading of the most common file formats:
- Agilent Q-Tof(*.d): AutoMS and full scan at 2 energies of collision.
- Waters (*.raw): MSe and MSMS (MassLynx needs to be installed).
- Thermo-Fisher (^.RAW): Ion-Trap and Orbitrap Data Dependent Scan.
Automatic peak detection using multiple algorithms:
- fragmentation pattern analysis.
- Noise suppression.
- Blank comparison.
- List of mass changes (Phase I and Phase II reactions).
Fragmentation analysis:
- Even and odd electron fragment analysis, including fragment rearrangement.
Ultra-Violet trace analysis:
- Quantification of the signal by UV or/and MS.
- Automatic or user selection of the wavelength.
MetaSite Prediction (optional):
- For metabolite ranking in a Markush solution.
Automatic report system:
- Customizable excel file format (xlsx).
- Database format (xml format).
- Straightforward Markush structure drawing from metabolite structures.
- Full metabolite scheme (pdf).
Batch processing:
- Analysis of multiple samples.
Please login to see an overview of the Mass-MetaSite capabilities.
References
- [1] Enhanced metabolite identification with MS(E) and a semi-automated software for structural elucidation. Bonn B, Leandersson C, Fontaine F, Zamora I. Rapid Commun Mass Spectrom. 2010 Nov 15;24(21):3127-38.