Dataset

Procyanidin B1

This MassBank record with Accession MSBNK-BS-BS003948 contains the MS2 mass spectrum of Procyanidin B1 with the InChIkey XFZJEEAOWLFHDH-UKWJTHFESA-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+/m0/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-UKWJTHFESA-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-BS003948
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:35:10.075423
MetadataModified 2024-01-11T12:35:10.238575
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
16334820 PubChem: Thomson Pharma
60021293 NMRShiftDB
0566J48E7X FDA SRS
SCHEMBL676745 SureChEMBL
PD057818 ProbesDrugs
75633 ChEBI
11250133 PubChem
J56.252A Nikkaji
CB3753343 ChemicalBook
HMDB0029754 Human Metabolome Database
MTBLC75633 Metabolights
LMPK12030001 LipidMaps
68760 Brenda
HY-N0795 MedChemExpress
ZINC000026490620 ZINC
487364 eMolecules
CHEMBL504937 ChEMBL
The data in this table is sourced from UniChem at EBI.