Dataset

1-hydroxypyrene; ESI-ITFT; MS2; CE: 35%; R=30000; [M-H]-

This MassBank record with Accession MSBNK-UFZ-UA004402 contains the MS2 mass spectrum of 1-hydroxypyrene with the InChIkey BIJNHUAPTJVVNQ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H10O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H
SMILES Oc4ccc2ccc1cccc3c1c2c4cc3
InChI Key BIJNHUAPTJVVNQ-UHFFFAOYSA-N
Molecular Formula C16H10O
Exact Mass 218.073 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-UFZ-UA004402
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MetadataPublished 2014-06-24
Related Molecule
  • pyren-1-ol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J353.424C Nikkaji
    253284 Brenda
    CHEMBL3184813 ChEMBL
    HY-W014075 MedChemExpress
    LIXQIV CCDC
    HMDB0013139 Human Metabolome Database
    34093 ChEBI
    ZINC000001661473 ZINC
    DTXSID1038298 EPA CompTox Dashboard
    C14519 KEGG Ligand
    SCHEMBL218996 SureChEMBL
    14773487 PubChem: Thomson Pharma
    N2H6O5V707 FDA SRS
    5315-79-7 ACToR
    63021-84-1 ACToR
    PD158310 ProbesDrugs
    500885 eMolecules
    27521017 eMolecules
    13788 Brenda
    CB4277026 ChemicalBook
    32014 Brenda
    136079 Brenda
    21387 PubChem
    The data in this table is sourced from UniChem at EBI.