Dataset

HEXANAL; EI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP008677 contains the MS mass spectrum of HEXANAL with the InChIkey JARKCYVAAOWBJS-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
SMILES CCCCCC=O
InChI Key JARKCYVAAOWBJS-UHFFFAOYSA-N
Molecular Formula C6H12O
Exact Mass 100.089 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-JP008677
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • hexanal
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL280331 ChEMBL
    88528 ChEBI
    DTXSID2021604 EPA CompTox Dashboard
    LMFA06000109 LipidMaps
    ZINC000001641021 ZINC
    J1.409E Nikkaji
    VIKPOX CCDC
    50028824 BindingDB
    O8Y PDBe
    SCHEMBL22263 SureChEMBL
    628 Brenda
    61276 Brenda
    6115 Brenda
    32247 Brenda
    7164 Brenda
    39395 Brenda
    3217 Brenda
    11257 Brenda
    6132 Brenda
    7207 Brenda
    20414 Brenda
    HMDB0005994 Human Metabolome Database
    88528 Rhea
    CB9854088 ChemicalBook
    MTBLC88528 Metabolights
    479058 eMolecules
    6184 PubChem
    60018963 NMRShiftDB
    15237746 PubChem: Thomson Pharma
    66-25-1 ACToR
    9DC2K31JJQ FDA SRS
    The data in this table is sourced from UniChem at EBI.