Dataset

1-Phenyl-2-butanone; GC-APCI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU506601 contains the MS2 mass spectrum of 1-Phenyl-2-butanone with the InChIkey GKDLTXYXODKDEA-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C10H12O/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
SMILES CCC(=O)CC1=CC=CC=C1
InChI Key GKDLTXYXODKDEA-UHFFFAOYSA-N
Molecular Formula C10H12O
Exact Mass 148.089 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-AU506601
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MetadataPublished 2021-04-20
Related Molecule
  • 1-phenylbutan-2-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    13879 PubChem
    10016759 NMRShiftDB
    133046 Brenda
    CB5225817 ChemicalBook
    1AKG6904VP FDA SRS
    475214 eMolecules
    1007-32-5 ACToR
    SCHEMBL43241 SureChEMBL
    15934604 PubChem: Thomson Pharma
    NUXVUZ CCDC
    HMDB0302410 Human Metabolome Database
    254864 Brenda
    MCULE-7523781698 Mcule
    DTXSID60143462 EPA CompTox Dashboard
    ZINC000001720166 ZINC
    J1.757D Nikkaji
    The data in this table is sourced from UniChem at EBI.