Dataset

m-Anisic-acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00523 contains the MS2 mass spectrum of m-Anisic-acid with the InChIkey XHQZJYCNDZAGLW-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
SMILES COc(c1)cc(cc1)C(O)=O
InChI Key XHQZJYCNDZAGLW-UHFFFAOYSA-N
Molecular Formula C8H8O3
Exact Mass 152.047 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00523
Version
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 3-methoxybenzoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    11461 PubChem
    PD099440 ProbesDrugs
    OVM PDBe
    MTBLC88458 Metabolights
    E2I36FH6QZ FDA SRS
    586-38-9 ACToR
    SCHEMBL63427 SureChEMBL
    15486754 PubChem: Thomson Pharma
    479324 eMolecules
    137255 Brenda
    104847 Brenda
    153715 Brenda
    21627 Brenda
    HMDB0032606 Human Metabolome Database
    CB2718147 ChemicalBook
    10008785 NMRShiftDB
    MCULE-2205929978 Mcule
    CHEMBL22425 ChEMBL
    HY-Y0760 MedChemExpress
    88458 ChEBI
    DTXSID2060410 EPA CompTox Dashboard
    50405321 BindingDB
    J6.737G Nikkaji
    EFINEO CCDC
    ZINC000000120430 ZINC
    The data in this table is sourced from UniChem at EBI.