Dataset

3,4,5-Trimethoxybenzoic acid; LC-ESI-QTOF; MS2; 40 V

This MassBank record with Accession MSBNK-BAFG-CSL2311091352 contains the MS2 mass spectrum of 3,4,5-Trimethoxybenzoic acid with the InChIkey SJSOFNCYXJUNBT-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)
SMILES COc1cc(cc(OC)c1OC)C(O)=O
InChI Key SJSOFNCYXJUNBT-UHFFFAOYSA-N
Molecular Formula C10H12O5
Exact Mass 212.069 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BAFG-CSL2311091352
Version
Author
Maintainer
Language
MetadataPublished 2023-11-09
Related Molecule
  • 3,4,5-trimethoxybenzoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    HY-Y0084 MedChemExpress
    DTXSID3059472 EPA CompTox Dashboard
    92458 BindingDB
    J38.676F Nikkaji
    LIJKOF CCDC
    ZINC000000347833 ZINC
    23505 Brenda
    CHEMBL377172 ChEMBL
    454991 ChEBI
    60024642 NMRShiftDB
    PD055430 ProbesDrugs
    V5C9H0SC9F FDA SRS
    14969355 PubChem: Thomson Pharma
    118-41-2 ACToR
    LSM-2347 LINCS
    532791 eMolecules
    27524531 eMolecules
    MCULE-4509330001 Mcule
    8357 PubChem
    SCHEMBL6592 SureChEMBL
    H5A PDBe
    CB0397700 ChemicalBook
    HMDB0033839 Human Metabolome Database
    MTBLC454991 Metabolights
    The data in this table is sourced from UniChem at EBI.