Dataset

Pyrene; GC-APCI-QTOF; MS2; CE: 10 eV; R=35000; [M]+

This MassBank record with Accession MSBNK-Athens_Univ-AU593117 contains the MS2 mass spectrum of Pyrene with the InChIkey BBEAQIROQSPTKN-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H
SMILES C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1
InChI Key BBEAQIROQSPTKN-UHFFFAOYSA-N
Molecular Formula C16H10
Exact Mass 202.078 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-AU593117
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Maintainer
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MetadataPublished 2019-11-21
Related Molecule
  • pyrene
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    14916582 PubChem: Thomson Pharma
    31423 PubChem
    129-00-0 ACToR
    9E0T7WFW93 FDA SRS
    PD119601 ProbesDrugs
    480593 eMolecules
    10016520 NMRShiftDB
    39106 ChEBI
    MCULE-9419042273 Mcule
    SCHEMBL9130 SureChEMBL
    HMDB0042002 Human Metabolome Database
    7462 Brenda
    8P0 PDBe
    CB4853011 ChemicalBook
    PYRENE CCDC
    J2.940H Nikkaji
    ZINC000001758808 ZINC
    DTXSID3024289 EPA CompTox Dashboard
    50214608 BindingDB
    CHEMBL279564 ChEMBL
    C14335 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.