Dataset

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

This MassBank record with Accession MSBNK-RIKEN-PR302223 contains the MS2 mass spectrum of Apigenin-7-O-neohesperidoside with the InChIkey RPMNUQRUHXIGHK-PYXJVEIZSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
SMILES C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
InChI Key RPMNUQRUHXIGHK-PYXJVEIZSA-N
Molecular Formula C27H30O14
Exact Mass 578.523 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-PR302223
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Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    96100839 PubChem: Thomson Pharma
    17306-46-6 ACToR
    5282150 PubChem
    LSM-20984 LINCS
    PD000752 ProbesDrugs
    LMPK12110356 LipidMaps
    60005883 NMRShiftDB
    5851863 eMolecules
    SCHEMBL118911 SureChEMBL
    MTBLC31227 Metabolights
    K86F9AKS2A FDA SRS
    ZINC000003978800 ZINC
    227779 Brenda
    HMDB0303149 Human Metabolome Database
    HY-N0755 MedChemExpress
    J13.923H Nikkaji
    MCULE-8253708094 Mcule
    239908 Brenda
    CB8725424 ChemicalBook
    31227 ChEBI
    CHEMBL395990 ChEMBL
    C12627 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.