• Server Databases
  • PubChem
  • KEGG
  • ChemSpider
  • MetaCyc
  • FOR-IDENT
  • LipidMaps
  • KEGG (derivatised)
  • ChEBI
  • HMBD
  • Upload Database
  • CSV
  • PSV
  • SDF
  • Local Databases
  • CompTox_01May18_AllMetaData
  • CompTox_01May18_SelectMetaData
  • CompTox_01May18_SelectMetaDataPlus
  • Positive
  • [M]+
  • [M+H]+
  • [M+NH4]+
  • [M+Na]+
  • [M+K]+
  • [M+CH3OH+H]+
  • [M+ACN+H]+
  • [M+ACN+Na]+
  • [M+2ACN+H]+
  • Negative
  • [M]-
  • [M-H]-
  • [M+Cl]-
  • [M+HCOO]-
  • [M+CH3COO]-
  • [M-2H]-
  • [M-2H+Na]-
  • [M-2H+K]-
Define database type.
Monoisotopic mass of the neutral precursor. This can be calculated by using the 'Parent Ion' information or by setting the Molecular 'Formula'.
Relative mass deviation (ppm) used to perform candidate search by mass.
Molecular formula of the neutral precursor used to perform candidate search.
Database specific identifiers used to perform candidate search. Example for PubChem: 932,7023,911 Example for KEGG: C00509,C00029
Calculate the neutral mass from the measured precursor m/z and the adduct type.
Download retrieved candidates as CSV, SDF or XLS file.
  • Positive
  • [M]+
  • [M+H]+
  • [M+NH4]+
  • [M+Na]+
  • [M+K]+
  • [M+CH3OH+H]+
  • [M+ACN+H]+
  • [M+ACN+Na]+
  • [M+2ACN+H]+
  • Negative
  • [M]-
  • [M-H]-
  • [M+Cl]-
  • [M+HCOO]-
  • [M+CH3COO]-
  • [M-2H]-
  • [M-2H+Na]-
  • [M-2H+K]-
  • 1
  • 2
MS/MS Peak list
Relative mass deviation to match generated fragments against MS/MS peaks. Mzppm and Mzabs are additive.
Absolute mass deviation to match generated fragments against MS/MS peaks. Mzppm and Mzabs are additive.
Select adduct type of the precursor ion.
MS/MS peak list containing m/z intensity pairs one per line.
Group candidates based on their InChIKey (first part).
Retrieving Candidates


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