Dataset

Methyl benzoate; GC-APCI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU504604 contains the MS2 mass spectrum of Methyl benzoate with the InChIkey QPJVMBTYPHYUOC-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
SMILES COC(=O)C1=CC=CC=C1
InChI Key QPJVMBTYPHYUOC-UHFFFAOYSA-N
Molecular Formula C8H8O2
Exact Mass 136.052 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU504604
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MetadataPublished 2021-04-20
Related Molecule
  • methyl benzoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    72775 Rhea
    CB8252119 ChemicalBook
    MTBLC72775 Metabolights
    22954 Brenda
    HMDB0033968 Human Metabolome Database
    MCULE-3681534655 Mcule
    20034898 NMRShiftDB
    7150 PubChem
    SCHEMBL7200 SureChEMBL
    93-58-3 ACToR
    6618K1VJ9T FDA SRS
    15264867 PubChem: Thomson Pharma
    72775 ChEBI
    479759 eMolecules
    108720 Brenda
    METHYL BENZOATE rxnorm
    DTXSID5025572 EPA CompTox Dashboard
    ZINC000000156868 ZINC
    J9.149I Nikkaji
    248680 Brenda
    AXUDED CCDC
    CHEMBL16435 ChEMBL
    The data in this table is sourced from UniChem at EBI.