Dataset

Procyanidin B2

This MassBank record with Accession MSBNK-RIKEN-PR302279 contains the MS2 mass spectrum of Procyanidin B2 with the InChIkey XFZJEEAOWLFHDH-NFJBMHMQSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1
SMILES C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
InChI Key XFZJEEAOWLFHDH-NFJBMHMQSA-N
Molecular Formula C30H26O12
Exact Mass 578.142 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-PR302279
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:24:32.407656
MetadataModified 2025-02-09T18:25:24.680720
MetadataPublished 2019-03-28
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
J56.253J Nikkaji
LMPK12030002 LipidMaps
HY-N0796 MedChemExpress
C17639 KEGG Ligand
CHEMBL38714 ChEMBL
60021299 NMRShiftDB
PD044184 ProbesDrugs
L88HKE854X FDA SRS
122738 PubChem
14911317 PubChem: Thomson Pharma
14813289 PubChem: Thomson Pharma
29106-49-8 ACToR
506752 eMolecules
HMDB0033973 Human Metabolome Database
CB2776459 ChemicalBook
ZINC000026490614 ZINC
MTBLC75632 Metabolights
143967 Brenda
25110 Brenda
75632 ChEBI
SCHEMBL288579 SureChEMBL
The data in this table is sourced from UniChem at EBI.