Dataset

Procyanidin C1; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR306787 contains the MS2 mass spectrum of Procyanidin C1 with the InChIkey MOJZMWJRUKIQGL-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2
SMILES OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C(O)C(OC3=C(C4C(O)C(OC5=CC(O)=CC(O)=C45)C4=CC(O)=C(O)C=C4)C(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C(O)C=C2O
InChI Key MOJZMWJRUKIQGL-UHFFFAOYSA-N
Molecular Formula C45H38O18
Exact Mass 866.781 g/mol

Data and Resources

Metadata Information

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DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR306787
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MetadataPublished 2019-03-28
Related Molecule
  • 2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-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
    99441075 PubChem: Thomson Pharma
    HMDB0303661 Human Metabolome Database
    J304.407F Nikkaji
    CB9695296 ChemicalBook
    60115083 NMRShiftDB
    181036 ChEBI
    PD085487 ProbesDrugs
    57572754 PubChem: Thomson Pharma
    13751990 PubChem
    SCHEMBL1700872 SureChEMBL
    The data in this table is sourced from UniChem at EBI.