Dataset

Benzo(a)pyrene; GC-APCI-QTOF; MS2; CE: 10 eV; R=35000; [M]+

This MassBank record with Accession MSBNK-Athens_Univ-AU590517 contains the MS2 mass spectrum of Benzo(a)pyrene with the InChIkey FMMWHPNWAFZXNH-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H
SMILES C1=CC2=CC3=CC=C4C=CC=C5C=CC(=C2C=C1)C3=C45
InChI Key FMMWHPNWAFZXNH-UHFFFAOYSA-N
Molecular Formula C20H12
Exact Mass 252.094 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-AU590517
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MetadataPublished 2019-11-21
Related Molecule
  • benzo[a]pyrene
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    2336 PubChem
    15268524 PubChem: Thomson Pharma
    60020920 NMRShiftDB
    W62 PDBe
    PD001944 ProbesDrugs
    benzo(a)pyrene Atlas
    50-32-8 ACToR
    LSM-2198 LINCS
    C07535 Recon
    34505-58-3 ACToR
    42299-33-2 ACToR
    6699-27-0 ACToR
    3417WMA06D FDA SRS
    480189 eMolecules
    190421 Brenda
    HMDB0062469 Human Metabolome Database
    8392 Brenda
    SCHEMBL24019 SureChEMBL
    MCULE-1109963029 Mcule
    CHEMBL31184 ChEMBL
    29865 ChEBI
    C07535 KEGG Ligand
    J2.297G Nikkaji
    ZINC000001530818 ZINC
    DTXSID2020139 EPA CompTox Dashboard
    50137506 BindingDB
    HY-107377 MedChemExpress
    BNPYRE CCDC
    CB3696680 ChemicalBook
    MTBLC29865 Metabolights
    32596 Brenda
    The data in this table is sourced from UniChem at EBI.