Accurate mass - time tag library for LC/MS-based metabolite profiling in medicinal plants

An Accurate Mass - Time (AMT) tag library was developed for several hundred plant natural products with diverse chemical structures, detected in electrospray and atmospheric pressure chemical ionization modes (both positive and negative polarities). In addition, to enable peak annotations with high confidence, MS/MS spectra were acquired with three different fragmentation energies (10, 20 and 40 eV). The LC/MS and MS/MS data sets have been integrated into online spectral search tools and repositories (Spektraris and MassBank), thus allowing users to interrogate their own data sets for the potential presence of PNPs.

Resources

• Data Downloads
• Spektraris AMT Search - Resource for searching LC-MS data againast a database of plant natural products.

References

Accurate mass-time tag library for LC/MS-based metabolite profiling of medicinal plants. Phytochemistry. 2013 Jul;91:187-97.

Contact

Please direct questions or comments about this website or the Spektraris tool to the website administrator: Sean Johnson .

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Comments

The development of the Spektraris tool was funded by a grant from the National Institutes of Health.

We also collaborated with Drs. Steve Fisher and Theo Sana from Agilent Technologies Inc.

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Participants:
(in alphabetical order)

Dan Cuthbertson (2011-2012); metabolomics data acquisition and processing.

Blake Herron (2012 to 2013); metabolomics data acquisition and processing.

Sean Johnson (2012 to present); Spektraris development.

Mark Lange (2000 to present); project management and tool validation.