Dataset

Procyanidin C1

This MassBank record with Accession MSBNK-RIKEN-PR306760 contains the MS2 mass spectrum of Procyanidin C1 with the InChIkey MOJZMWJRUKIQGL-UHFFFAOYSA-N.

Chemical Info

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

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR306760
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:44:12.905114
MetadataModified 2024-01-11T20:44:13.068307
MetadataPublished 2019-03-28
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
57572754 PubChem: Thomson Pharma
PD085487 ProbesDrugs
181036 ChEBI
13751990 PubChem
SCHEMBL1700872 SureChEMBL
The data in this table is sourced from UniChem at EBI.