Dataset

Dihydrohesperetin-7-O-neohesperidoside; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR306669 contains the MS2 mass spectrum of Dihydrohesperetin-7-O-neohesperidoside with the InChIkey ITVGXXMINPYUHD-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3
SMILES COC1=C(O)C=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1
InChI Key ITVGXXMINPYUHD-UHFFFAOYSA-N
Molecular Formula C28H36O15
Exact Mass 612.581 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-PR306669
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MetadataPublished 2019-03-28
Related Molecule
  • 1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    4453 PubChem
    PD056215 ProbesDrugs
    SCHEMBL12749760 SureChEMBL
    SCHEMBL20687088 SureChEMBL
    HMDB0030542 Human Metabolome Database
    CHEMBL174778 ChEMBL
    DOPPON CCDC
    1988118 eMolecules
    MCULE-7126421768 Mcule
    The data in this table is sourced from UniChem at EBI.