Dataset

PHENYLETHYL HEXANOATE; EI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP006999 contains the MS mass spectrum of PHENYLETHYL HEXANOATE with the InChIkey BUYNWUMUDHPPDS-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H20O2/c1-2-3-5-10-14(15)16-12-11-13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3
SMILES CCCCCC(=O)OCCc(c1)cccc1
InChI Key BUYNWUMUDHPPDS-UHFFFAOYSA-N
Molecular Formula C14H20O2
Exact Mass 220.146 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-Fac_Eng_Univ_Tokyo-JP006999
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MetadataPublished 2016-01-19
Related Molecule
  • 2-phenylethyl hexanoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ZINC000001850820 ZINC
    CB8153298 ChemicalBook
    J155.068C Nikkaji
    CHEMBL3185758 ChEMBL
    MCULE-9993827294 Mcule
    DTXSID5047584 EPA CompTox Dashboard
    HMDB0037718 Human Metabolome Database
    595885 eMolecules
    SCHEMBL473563 SureChEMBL
    6290-37-5 ACToR
    X7R57M68KR FDA SRS
    61384 PubChem
    The data in this table is sourced from UniChem at EBI.