A Suite of Tools for Metabolite Annotation

MS/MS-Based Search Tool

MS/MS-Based Search Tool matches MS/MS spectra provided by the user against experimental and in-silico fragments in spectral libraries.
A score is provided for each matching spectrum. Users may choose one of the following options:
(1) Enter an MS/MS spectrum as a list of m/z-intensity pairs (m/z and intensity values separated by space) in the MS/MS spectrum window
(one m/z-intensity pair per line) and precursor mass entered in the precursor mass window;
(2) Upload an mzXML file with precursor mass and retention time (RT) values uploaded as a separate text file;
(3) Upload a text file with the parent ion mass and RT (separated by a comma) entered first and followed by a list of m/z-intensity pairs;
(4) Upload multiple text files or a single text file that consists of multiple MS/MS spectra for a batch search.









MS/MS Spectrum
Enter an MS/MS spectrum as a list of m/z-intensity pairs - m/z and intensity values separated by space and one m/z-intensity pair per line

Precursor Mass
Enter the m/z of the precursor mass



Precursor Mass Tolerance (ppm)
Enter the precursor mass tolerance



MS/MS Spectrum Tolerance (ppm)
Enter the tolerance for the peaks in the MS/MS spectrum



Minimum Score Threshold
The Compounds below this score will not be displayed in the results.(0 ~ 1)



Progress

Ionization Mode
Choose the ionization mode



Adducts
Select the adduct forms to consider during the spectral match



Library
Select the Library you want to search

Display Options Select the features you would like displayed in the result table

m/z
Adduct
Query Mass
Name
Retention Time
Formula
Exact Mass
PPM Error
InchiKey
PubChem CID
MoNA ID
NIST ID
HMDB ID
LIPID MAPS ID
KEGG ID
METLIN ID
SMILES
Score
Library
File Name

Options: (1) Upload an mzXML file with precursor mass and retention time (RT) values uploaded as a separate text file; (2) Upload a text file with the parent ion mass and RT (separated by a comma) entered first and followed by a list of m/z-intensity pairs; (3) Upload multiple text files or a single text file that consists of multiple MS/MS spectra for a batch search.
Load a demo dataset that you can submit for search as an example