Dataset

3-hydroxybenzo(a)pyrene; ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+

This MassBank record with Accession MSBNK-UFZ-UA004501 contains the MS2 mass spectrum of 3-hydroxybenzo(a)pyrene with the InChIkey SPUUWWRWIAEPDB-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H12O/c21-18-10-7-12-5-8-16-15-4-2-1-3-13(15)11-14-6-9-17(18)19(12)20(14)16/h1-11,21H
SMILES Oc5ccc3ccc2c1ccccc1cc4c2c3c5cc4
InChI Key SPUUWWRWIAEPDB-UHFFFAOYSA-N
Molecular Formula C20H12O
Exact Mass 268.089 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-UFZ-UA004501
Version
Author
Maintainer
Language
MetadataPublished 2014-06-24
Related Molecule
  • benzo[a]pyren-3-ol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:34337 chebi
    8SK rcsb_pdb
    CHEMBL8020 chembl
    145489 surechembl
    29374422 surechembl
    29413074 surechembl
    25890 pubchem
    672ICH1Q4L fdasrs
    12342 brenda
    253286 brenda
    42197 brenda
    7711 brenda
    HMDB0248998 hmdb
    Molport-035-681-232 molport
    50474722 bindingdb
    The data in this table is sourced from UniChem at EBI.