Dataset

1,2-BENZENEDIOL; EI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP005703 contains the MS mass spectrum of 1,2-BENZENEDIOL with the InChIkey YCIMNLLNPGFGHC-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
SMILES Oc(c1)c(O)ccc1
InChI Key YCIMNLLNPGFGHC-UHFFFAOYSA-N
Molecular Formula C6H6O2
Exact Mass 110.037 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fac_Eng_Univ_Tokyo-JP005703
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • benzene-1,2-diol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL280998 ChEMBL
    C00090 KEGG Ligand
    18135 ChEBI
    DB02232 DrugBank
    CAQ PDBe
    C15571 KEGG Ligand
    26188 BindingDB
    CATCOL CCDC
    DTXSID3020257 EPA CompTox Dashboard
    43881 Brenda
    98461 Brenda
    18244 Brenda
    J2.921A Nikkaji
    ZINC000013512214 ZINC
    CB7300091 ChemicalBook
    18135 Rhea
    HMDB0000957 Human Metabolome Database
    156 Brenda
    46175 Brenda
    13716 Brenda
    47719 Brenda
    4047 Brenda
    10458 Brenda
    107969 Brenda
    MTBLC18135 Metabolights
    94520 Brenda
    MCULE-9007211544 Mcule
    SCHEMBL18351 SureChEMBL
    10015977 NMRShiftDB
    289 PubChem
    PD002773 ProbesDrugs
    9233 Brenda
    15297046 PubChem: Thomson Pharma
    12385-08-9 ACToR
    120-80-9 ACToR
    LF3AJ089DQ FDA SRS
    480934 eMolecules
    The data in this table is sourced from UniChem at EBI.