Dataset

Flavone base + 3O, 1MeO, O-HexA-FeruloylHexA

This MassBank record with Accession MSBNK-RIKEN-PR311029 contains the MS2 mass spectrum of Flavone base + 3O, 1MeO, O-HexA-FeruloylHexA with the InChIkey CQSOKHCNRZFEOH-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C38H36O21/c1-52-22-9-14(3-6-17(22)39)4-8-25(43)56-33-29(46)27(44)32(36(50)51)58-38(33)59-34-30(47)28(45)31(35(48)49)57-37(34)54-16-11-19(41)26-20(42)13-21(55-24(26)12-16)15-5-7-18(40)23(10-15)53-2/h3-13,27-34,37-41,44-47H,1-2H3,(H,48,49)(H,50,51)
SMILES O=C(OC1C(OC(C(=O)O)C(O)C1(O))OC5C(OC2=CC(O)=C3C(=O)C=C(OC3(=C2))C=4C=CC(O)=C(OC)C=4)OC(C(=O)O)C(O)C5(O))C=CC=6C=CC(O)=C(OC)C=6
InChI Key CQSOKHCNRZFEOH-UHFFFAOYSA-N
Molecular Formula C38H36O21
Exact Mass 828.685 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-PR311029
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:41:26.603276
MetadataModified 2024-01-11T20:41:26.821201
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
74977717 PubChem
The data in this table is sourced from UniChem at EBI.