LC-MS and LC-MS data system manufacturers have developed software tools to assist metabolite identification. Based on the accurate mass of the initial molecule, the software includes a list of phase-I and Phase-II major metabolites and look for their possible occurrence in an LC-MS dataset. The probability of the response depends on the mass accuracy of the data, within a preset error window. For example ACD Labs data system  includes a module (IntelliXtract ) as part of its ACD/MS workbook suite. Major LC-MS manufacturers have also developed metabolite identification tools. Nevertheless all these tools do not give a detailed structure identification of the metabolite.  A detailed investigation by LC-MS/MS and a close examination of each mass spectra could give some clues to the structural ocation of the modification.

LC-MS and LC-MS data system manufacturers have developed software tools to assist metabolite identification. Based on the accurate mass of the initial molecule, the software includes a list of phase-I and Phase-II major metabolites and look for their possible occurrence in an LC-MS dataset. The probability of the response depends on the mass accuracy of the data, within a preset error window. For example ACD Labs data system  includes a module (IntelliXtract ) as part of its ACD/MS workbook suite. Major LC-MS manufacturers have also developed metabolite identification tools. Nevertheless all these tools do not give a detailed structure identification of the metabolite.  A detailed investigation by LC-MS/MS and a close examination of each mass spectra could give some clues to the structural ocation of the modification.

I suggest you search you accurate mass (5/10ppm tolerance) Vs some metabolomic database, like Scripps (http://metlin.scripps.edu/metabo_search_alt2.php) or HMDB (http://www.hmdb.ca/spectra/spectra/ms/search). Several plant metabolites are there. I'm not familiar with plant metabolome dedicated dbases, because I normally work with rodents or human. KEGG (http://www.genome.jp/kegg/) might also help. Most databases also support MS/MS data search, but just a few metabolite MS/MS data are available for comparison & matching.

Hi,

For annotation and identification of metabolites:

http://www.gigasciencejournal.com/content/2/1/13#B4

As pointed out, MS-MS data are indespensable for the charcterization of the compound(s).

Two "plant-centric" databases in addition to those already mentioned are MassBank and PRIMe.

Hope this helps.

Holger

http://www.gigasciencejournal.com/content/2/1/13#B4

http://www.massbank.jp/

http://prime.psc.riken.jp/