Introduction

   Dns Lib
   Amines/Phenols

      M-RT Search

     MS/MS Search

     Library View

     Tutorial

     How to Cite

   Dns Lib
   Hydroxyls

      M-RT Search

     MS/MS Search

     Library View

     Tutorial

     How to Cite

   DnsHz Lib
   Carbonyls

      M-RT Search

     MS/MS Search

     Library View

     Tutorial

     How to Cite

  

Overview

  • 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.


    Features

    • 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 mcid.chem.ualberta.ca 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.