Dataset

Methyl benzoate; GC-APCI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU504601 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-AU504601
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Maintainer
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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
    CHEBI:72775 chebi
    CHEMBL16435 chembl
    15015894 surechembl
    7200 surechembl
    7150 pubchem
    6618K1VJ9T fdasrs
    AXUDED CCDC
    108720 brenda
    177839 brenda
    22954 brenda
    248680 brenda
    HMDB0033968 hmdb
    DTXSID5025572 comptox
    Molport-001-783-861 molport
    The data in this table is sourced from UniChem at EBI.