Dataset

Isoflavone base + 2O, O-Hex

This MassBank record with Accession MSBNK-RIKEN-PR310864 contains the MS2 mass spectrum of Isoflavone base + 2O, O-Hex with the InChIkey KYQZWONCHDNPDP-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2
SMILES O=C2C(=COC=3C=C(OC1OC(CO)C(O)C(O)C1(O))C=CC2=3)C4=CC=C(O)C=C4
InChI Key KYQZWONCHDNPDP-UHFFFAOYSA-N
Molecular Formula C21H20O9
Exact Mass 416.382 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-PR310864
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:43:10.216696
MetadataModified 2024-01-11T20:43:10.405734
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
2735803 eMolecules
PD056316 ProbesDrugs
14855684 PubChem: Thomson Pharma
70128103 NMRShiftDB
SCHEMBL3423674 SureChEMBL
4183640 PubChem
CHEMBL115316 ChEMBL
HMDB0247842 Human Metabolome Database
MCULE-3802707688 Mcule
The data in this table is sourced from UniChem at EBI.