Dataset

THUJONE; EI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP006608 contains the MS mass spectrum of THUJONE with the InChIkey USMNOWBWPHYOEA-MRTMQBJTSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1
SMILES CC(C)C(C2)(C1)C([H])1C([H])(C)C(=O)2
InChI Key USMNOWBWPHYOEA-MRTMQBJTSA-N
Molecular Formula C10H16O
Exact Mass 152.120 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-JP006608
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • (1S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    59573-80-7 ACToR
    PD048331 ProbesDrugs
    76231-76-0 ACToR
    R0SQ9G0DU5 FDA SRS
    261491 PubChem
    16093344 PubChem: Thomson Pharma
    494536 eMolecules
    SCHEMBL122447 SureChEMBL
    MTBLC9577 Metabolights
    90202 Brenda
    ZINC000004098408 ZINC
    HMDB0036115 Human Metabolome Database
    9577 ChEBI
    CHEMBL1444078 ChEMBL
    C09906 KEGG Ligand
    CB2418953 ChemicalBook
    J6.432G Nikkaji
    HY-121618 MedChemExpress
    40265319 NMRShiftDB
    103968 Brenda
    DTXSID3026148 EPA CompTox Dashboard
    ZURSOX CCDC
    5344 Guide to Pharmacology
    LMPR0102120019 LipidMaps
    The data in this table is sourced from UniChem at EBI.