How to Cite

   News and Updates


  • is a web-based resource for identification of compounds of interest based on chemical properties of a molecule, such as accurate mass and fragment ion spectral pattern generated by mass spectrometry (MS).
    This website is best viewed using Firefox internet browser. If you do not have Firefox in your computer, click here to go to the site where you can download Firefox.

Search Programs

  • MS Search. This program allows a user to search a query mass to generate a list of possible matches with the metabolites in an evidence-based metabolome library (EML). This library is composed of 8,021 known human endogenous metabolites and their predicted metabolic products (375,809 compounds from one metabolic reaction and 10,583,901 from two reactions).

  • MS/MS Search. This program allows a user to search one experimental MS/MS spectrum or a batch of MS/MS spectra against a library of predicted MS/MS spectra of all the MCID metabolites (i.e., 8,021 existing human metabolites and 375,809 predicted human metabolites with one reaction). Using this program, one of the top 3 matches from a MS/MS spectrum with a fit score of greater than 0.700 (out of 1.000) is most likely a correct structure.

  • PEP Search. This program allows a user to search the MS/MS spectra of both unlabeled and dimethyl labeled peptides to identify and confirm amino acid sequences of di/tripeptides. It also allows a user to search the MS/MS spectrum of an unlabeled peptide to generate a list of possible sequence matches.

  • CIL LC-MS. It contains a suite of programs for processing and searching MS data generated by chemical isotope labeling MS.

  • M-RT-MS/MS Search. It contains search program to search any one, two or all three parameters (mass, retention time and MS/MS spectrum) against the labeled standards library for possible match.

Further Release

  • Future releases of the MyCompoundID program will include additional functionalities, such as the use of an expanded compound database and an MS/MS database as well as enabling spectral interpretation and searching tools. The ultimate goal of this work is to provide users a means of exploring mass spectrometric data, chemical and biochemical information, and informatics tools for rapid compound identification.