Dataset

Procyanidin B2

This MassBank record with Accession MSBNK-BS-BS003940 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-BS-BS003940
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:34:33.601281
MetadataModified 2024-01-11T12:34:33.792561
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C17639 KEGG Ligand
CHEMBL38714 ChEMBL
506752 eMolecules
J56.253J Nikkaji
SCHEMBL288579 SureChEMBL
75632 ChEBI
60021299 NMRShiftDB
PD044184 ProbesDrugs
L88HKE854X FDA SRS
122738 PubChem
14911317 PubChem: Thomson Pharma
14813289 PubChem: Thomson Pharma
29106-49-8 ACToR
25110 Brenda
HMDB0033973 Human Metabolome Database
CB2776459 ChemicalBook
143967 Brenda
MTBLC75632 Metabolights
HY-N0796 MedChemExpress
LMPK12030002 LipidMaps
ZINC000026490614 ZINC
The data in this table is sourced from UniChem at EBI.