Dataset

Cianidanol; LC-ESI-QQ; MS2

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PS045504 contains the MS2 mass spectrum of Cianidanol with the InChIkey PFTAWBLQPZVEMU-DZGCQCFKSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
SMILES C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
InChI Key PFTAWBLQPZVEMU-DZGCQCFKSA-N
Molecular Formula C15H14O6
Exact Mass 290.271 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_ReSpect-PS045504
Version
Author
Maintainer
Language
MetadataPublished 2009-02-09
Related Molecule
  • (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB14086 drugbank
    CHEBI:15600 chebi
    LMPK12020001 lipidmaps
    KXN rcsb_pdb
    CHEMBL311498 chembl
    19741 surechembl
    29357144 surechembl
    29360363 surechembl
    30427390 surechembl
    9064 pubchem
    5J4Y243W61 fdasrs
    8R1V1STN48 fdasrs
    KXN pdbe
    PD002153 probes_and_drugs
    LUXWOR CCDC
    107792 brenda
    11219 brenda
    12489 brenda
    125926 brenda
    135214 brenda
    1437 brenda
    172016 brenda
    225101 brenda
    237754 brenda
    2453 brenda
    265486 brenda
    HMDB0002780 hmdb
    DTXSID001349029 comptox
    DTXSID3022322 comptox
    Molport-001-740-277 molport
    629 drugcentral
    23416 bindingdb
    60836 bindingdb
    The data in this table is sourced from UniChem at EBI.