MetFrag
In silico fragmentation for computer assisted identification of metabolite mass spectra
Database Settings
Database:
PubChem
KEGG
ChemSpider
MetaCyc
FOR-IDENT
LipidMaps
KEGG (derivatised)
ChEBI
HMDB
CSV
PSV
SDF
PubChemLite_exposomics_20240927
PubChemLite_CCSbase_20240830
CyanoMetDB_V03_2024_MetFrag
NPAtlas_2024_03
PubChem_OECDPFAS_largerPFASparts_20240726
LIPIDMAPS_20230712
COCONUT4MetFrag_april
OntoChem_PFAS_CORE_20220420
OntoChem_PFAS_Patents_20220420
HBM4EU_CECscreen_MF_1Jul2020
HBM4EU_CECscreen_MF_1Jul2020_plusTPs
BloodExposomeDB_03Dec2019
HMDB4_23Aug19
WormJam_10Sept19
YMDB2_17Sept2019
EColiMDB_11Nov2019
Zebrafish_13Nov2019_Beta
CompTox_07March19_WWMetaData
CompTox_07March19_SelectMetaData
CompTox_07March19_SmokingMetaData
NORMANSusDat_20Nov2019
Neutral Mass:
Search ppm:
Formula:
Identifiers:
Parent Ion:
[M]+
[M+H]+
[M+NH4]+
[M+Na]+
[M+K]+
[M+CH3OH+H]+
[M+ACN+H]+
[M+ACN+Na]+
[M+2ACN+H]+
[M]-
[M-H]-
[M+Cl]-
[M+HCOO]-
[M+CH3COO]-
[M-2H]-
[M-2H+Na]-
[M-2H+K]-
Calculate
Retrieve Candidates
Download Candidates
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.
Candidate Filter & Score Settings
Fragmentation Settings & Processing
Mzppm:
Mzabs:
Mode:
[M]+
[M+H]+
[M+NH4]+
[M+Na]+
[M+K]+
[M+CH3OH+H]+
[M+ACN+H]+
[M+ACN+Na]+
[M+2ACN+H]+
[M]-
[M-H]-
[M+Cl]-
[M+HCOO]-
[M+CH3COO]-
[M-2H]-
[M-2H+Na]-
[M-2H+K]-
Tree depth:
1
2
Group candidates
MS/MS Peak list
90.97445 681 106.94476 274 110.02750 110 115.98965 95 117.98540 384 124.93547 613 124.99015 146 125.99793 207 133.95592 777 143.98846 478 144.99625 352 146.00410 999 151.94641 962 160.96668 387 163.00682 782 172.99055 17 178.95724 678 178.97725 391 180.97293 999 196.96778 720 208.96780 999 236.96245 999 254.97312 999
Show Spectrum
Process Candidates
Download Parameters
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. Only the 40 most abundant peaks will be used for the scoring.
Group candidates based on their InChIKey (first part).
Retrieving Candidates
Select format
Status
Download Parameters
Creating Parameter Files
Processing
100%
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Select format
Creating Result File
Spectrum View
Select area to zoom in. Double click to return.
Export
Spectrum View as Image
Fragments View
Scores View
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metfrag-5b7446f8cf-b7xrv v2.5.1
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repositiory.
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