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Mass-MetaSite is a new approach for the automatic identification of metabolites from Liquid Chromatography - Mass Spectrometry data, 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 400 metabolite incubations in recombinant and/or Human Liver microsomes, yielding a top-ranked prediction success rate of >95%. The same accuracy has been reached in an in-vivo metabolite identification exercise .
From data acquisition to metabolite structure elucidation in 2 minutes.
A revolution in Met ID for Drug Discovery
- Reading of the most common file formats.
- Agilent Q-Tof(*.d): AutoMS and full scan at multiple energies of collision.
- Waters (*.raw): MSe, HDMSe and MSMS.
- Thermo-Fisher (*.RAW): Ion-Trap and Orbitrap Data Dependent Scan, Exactive, Q-Exactive.
- ABSCiex *.wiff file format.
- Bruker (*.d): QTof data dependent scan.
New features in version 3.4
- Neutralize charged macromolecules during import
- Option to fragment 6-membered heteroaromatic rings
- Option to filter Met-id fragments by ppm error tolerance
- Option to merge MS/MS spectra from multiple charge states in TEC mode
- Added reactions: "Generic Dearylation", "Oxadiazole Ring Opening"
- New reorganizations and scores (Amide Water Loss, Benzyl alcohol, alkyl sulphate, Aryl Methoxy)
- Handle polarity switching for Thermo
- Batch Processor: Small molecule and MacroMolecule options for autoprocess upload to WebMetabase 4
- Batch Processor: Connect to UNIFI (Waters)
New features in version 3.3
- Ability to merge chromatogram signal from adducts or neutral losses
- Added Reactions: "Sulfonimidoamide Hydrolysis", "General Hydrolysis for Csp2 (O,N,S) derivatives"
- Fix SMILES string for pyrrole nitrogens
- Properly handle Deuterium and Tritium when importing SDF molecule
- Batch Processor: Show extra properties in batch table
- Batch Processor: Drag and drop from folder file listAutofill of output file names
- Batch Processor: Retry upload if network error occurred
- Improved mass accuracy for Waters ion-mobility data
- Ability to import macromolecules that are not peptides
- Batch Processor: include extra properties qualifiers in blank file names at autoprocess.
- Batch Processor: improve error information management at WebMetabase interface.
- Implement result filtering (ppm and lack of formula)
- Fix O-Dealkylation of cyclopropyls
- Output Mass list in Waters DDA format
- Accept minor version changes in SMS file schema
- Batch Processor: include incubation conditions qualifiers in blank file names at autoprocess.
- Handle Dansyl-GSH Fluorescence acquisitions from ABSciex Triple-TOF
- Implemented new algrorithm for UV wavelength selection based on peak's maxima
- Support Waters Ion-Mobility acquisitions
- Support AB Sciex SWATH acquisitions
- Support Bruker Broadband acquisitions
- Allowed fine tuning of unexpected metabolite detection
- Level of smoothing of radio signal changeable
- Fix bad 2d stereo perception of peptides
- Added reactions: "Dealkylation of Sulphonyls", "N-Dealkylation of cyclopropyls", "S-Oxidation of thiophene-like sulphurs", "Semicarbazide trapping of aldehydes", "Glutathione conjugation of disulfides", "Difluoro and trifluomethylation", "Hydroxyl reduction"
- Reviewed "Dealkylation of oxetane rings"
- Allowed deletion and exporting of autoprocess lines
- Easier edition of autoprocess lines while processes are running
- Increased minimum metabolite mass limit
Please login to see an overview of the Mass-MetaSite capabilities.
-  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.
-  High-throughput, fully automated, specific MetID. A revolution for Drug Discovery.
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-  Metabolism of JWH-015, JWH-098, JWH-251, and JWH-307 in silico and in vitro:
a pilot study for the detection of unknown synthetic cannabinoids metabolites.
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-  High-throughput, computer assisted, specific MetID. A revolution for drug discovery.
Ismael Zamora, Fabien Fontaine, Blanca Serra, Guillem Plasencia. Drug Discovery Today: Technologies, 2013 Spring Issue;10(1):e199–e205.
-  Software automation tools for increased throughput metabolic soft-spot identification in early drug discovery.
Veronica Zelesky, Richard Schneider1, John Janiszewski1, Ismael Zamora, James Ferguson & Matthew Troutman. Bioanalysis, 5(10):1165-1179.
-  Update on hydrocodone metabolites in rats and dogs aided with a semi-automatic software for metabolite
Austin C. Li, James P. Chovan, Erya Yu, and Ismael Zamora. Xenobiotica, April 2013;43(4):390-398
-  Enhanced metabolite identification with MSE and a semi-automated software for structural elucidation.
Britta Bonn1, Carina Leandersson, Fabien Fontaine, Ismael Zamora. Rapid Communications in Mass Spectrometry , 15 November 2010;24(21):3127–3138.
-  Post-acquisition analysis of untargeted accurate mass quadrupole time-of-flight MS(E)
data for multiple collision-induced neutral losses and fragment ions of glutathione conjugates.
Brink A, Fontaine F, Marschmann M, Steinhuber B, Cece EN, Zamora I, Pähler A. Rapid Commun Mass Spectrom. 2014 Dec 30;28(24):2695-703