- These search pages are dedicated for the identification of dansyl labeled hydroxyls.
- M-RT-MS/MS Search allows a user to search any one, two or all three parameters (mass, retention time and MS/MS spectrum) against the Dns-library for possible match.
- There are two programs: M-RT search and MS/MS search. The M-RT search program allows a user to search the retention time and mass spectral data of dansyl labelled metabolites against the Dns-library using either a single mode or a batch mode search. The MS/MS search program allows a user to compare the experimental MS/MS spectrum of an unknown with the MS/MS spectra of Dns-standards for metabolite identification.
- The current Dns-library consists of 141 entries from 85 unique dansylated metabolites.
- Each dansylated compound entry contains accurate mass, normalized RT and MS/MS spectrum.
- A RT correction algorithm is embedded in the M-RT search program. A mixture of 22-Dns-standards (RTcal-hydroxyls, see the "RT-calibration file template" link below for the list of the calibrants; this mixture is available at as "MCID r013: Dns-22-calirants (Hydroxyls)") is used to correct for any RT shifts of metabolites detected in a user's LC-MS setup so that the corrected RTs can be directly compared to the normalized RTs of standards in the Dns-library. The user needs to run this RTcal mixture along with the samples for RT calibration.
- MS/MS spectra were collected for all these 85 dansylated compounds using Bruker HD Impact QTOF-MS instrument. These MS/MS spectra were manually checked and validated.
- For each metabolite shown on the results table, there are links connected to HMDB and KEGG for more detailed biological and pathway information (if applicable). A show detail link is provided to display the LC-MS and MS/MS data of the library standard acquired on the LC-QTOF-MS instrument.
- A RT-calibration file template, a sample file template, and a user search example can be downloaded.
- A tutorial can be found on the sidebar.