Dataset

SORBIC ACID METHYL ESTER; CI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP006229 contains the MS mass spectrum of SORBIC ACID METHYL ESTER with the InChIkey KWKVAGQCDSHWFK-VNKDHWASSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3/b4-3+,6-5+
SMILES CC=CC=CC(=O)OC
InChI Key KWKVAGQCDSHWFK-VNKDHWASSA-N
Molecular Formula C7H10O2
Exact Mass 126.068 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-JP006229
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • methyl (2E,4E)-hexa-2,4-dienoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CB9253229 ChemicalBook
    METHYL SORBATE rxnorm
    CB7253230 ChemicalBook
    DTXSID30862370 EPA CompTox Dashboard
    J184.214E Nikkaji
    ZINC000001665895 ZINC
    J45.089H Nikkaji
    LMFA07010967 LipidMaps
    CHEMBL250421 ChEMBL
    74929 NMRShiftDB
    SCHEMBL166359 SureChEMBL
    HMDB0029582 Human Metabolome Database
    5323650 PubChem
    184593 ChEBI
    14842897 PubChem: Thomson Pharma
    689-89-4 ACToR
    J3048615R1 FDA SRS
    596093 eMolecules
    The data in this table is sourced from UniChem at EBI.