Dataset

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

This MassBank record with Accession MSBNK-Athens_Univ-AU590917 contains the MS2 mass spectrum of Chrysene with the InChIkey WDECIBYCCFPHNR-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H
SMILES C1=CC2=C(C=C1)C1=C(C=C2)C2=C(C=CC=C2)C=C1
InChI Key WDECIBYCCFPHNR-UHFFFAOYSA-N
Molecular Formula C18H12
Exact Mass 228.094 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-AU590917
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MetadataPublished 2019-11-21
Related Molecule
  • chrysene
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    70108745 NMRShiftDB
    PD126154 ProbesDrugs
    15464345 PubChem: Thomson Pharma
    218-01-9 ACToR
    65777-08-4 ACToR
    084HCM49PT FDA SRS
    500537 eMolecules
    SCHEMBL27115 SureChEMBL
    51687 ChEBI
    9171 PubChem
    MCULE-1013675596 Mcule
    MTBLC51687 Metabolights
    35043 Brenda
    CB9853344 ChemicalBook
    J9.274F Nikkaji
    HMDB0250216 Human Metabolome Database
    DTXSID0022432 EPA CompTox Dashboard
    ZINC000001693315 ZINC
    HY-121107 MedChemExpress
    CRYSEN CCDC
    50128870 BindingDB
    C14222 KEGG Ligand
    CHEMBL85685 ChEMBL
    The data in this table is sourced from UniChem at EBI.