Dataset

Demethoxycentaureidin 7-O-rutinoside; LC-ESI-QTOF; MS; NEGATIVE

This MassBank record with Accession MSBNK-Washington_State_Univ-BML81076 contains the MS mass spectrum of Demethoxycentaureidin 7-O-rutinoside with the InChIkey PYPKJBUJNZMSTH-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C29H34O16/c1-10-20(32)23(35)25(37)28(42-10)41-9-18-21(33)24(36)26(38)29(45-18)44-17-8-16-19(22(34)27(17)40-3)13(31)7-14(43-16)11-4-5-12(30)15(6-11)39-2/h4-8,10,18,20-21,23-26,28-30,32-38H,9H2,1-3H3
SMILES CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)OC)O)OC)O)O)O)O)O)O
InChI Key PYPKJBUJNZMSTH-UHFFFAOYSA-N
Molecular Formula C29H34O16
Exact Mass 638.185 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML81076
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    10117497 eMolecules
    20106119 PubChem
    The data in this table is sourced from UniChem at EBI.