Dataset

Musk ketone; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU245504 contains the MS2 mass spectrum of Musk ketone with the InChIkey WXCMHFPAUCOJIG-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H18N2O5/c1-7-10(9(3)17)8(2)13(16(20)21)11(14(4,5)6)12(7)15(18)19/h1-6H3
SMILES CC(=O)C1=C(C)C(=C(C(=C1C)[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O
InChI Key WXCMHFPAUCOJIG-UHFFFAOYSA-N
Molecular Formula C14H18N2O5
Exact Mass 294.122 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-AU245504
Version
Author
Maintainer
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MetadataPublished 2019-04-05
Related Molecule
  • 1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL1877463 ChEMBL
    FANTIX CCDC
    174791 ChEBI
    MUSK KETONE rxnorm
    DTXSID6025690 EPA CompTox Dashboard
    ZINC000001294932 ZINC
    MCULE-7968040131 Mcule
    CB5458527 ChemicalBook
    HMDB0031865 Human Metabolome Database
    60992 Brenda
    511262 eMolecules
    6669 PubChem
    PD159032 ProbesDrugs
    80014482 NMRShiftDB
    483V3E1L6J FDA SRS
    SCHEMBL113330 SureChEMBL
    81-14-1 ACToR
    16134415 PubChem: Thomson Pharma
    The data in this table is sourced from UniChem at EBI.