Dataset

o-Fluorobenzoic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

This MassBank record with Accession MSBNK-Keio_Univ-KO000788 contains the MS2 mass spectrum of o-Fluorobenzoic acid with the InChIkey NSTREUWFTAOOKS-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
SMILES OC(=O)c(c1)c(F)ccc1
InChI Key NSTREUWFTAOOKS-UHFFFAOYSA-N
Molecular Formula C7H5FO2
Exact Mass 140.027 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Keio_Univ-KO000788
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • 2-fluorobenzoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    106910 Brenda
    CB3705564 ChemicalBook
    32702 Brenda
    MCULE-2885931404 Mcule
    10024842 NMRShiftDB
    9935 PubChem
    64UZ32KOO4 FDA SRS
    15297329 PubChem: Thomson Pharma
    445-29-4 ACToR
    SCHEMBL97828 SureChEMBL
    41406-98-8 ACToR
    505868 eMolecules
    3U4 PDBe
    DTXSID1060001 EPA CompTox Dashboard
    FBENZA CCDC
    J26.901H Nikkaji
    ZINC000000164451 ZINC
    104546 Brenda
    CHEMBL114383 ChEMBL
    19577 ChEBI
    C02359 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.