Dataset

Naringenin-7-O-neohesperidoside; LC-ESI-QQ; MS2

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PM000416 contains the MS2 mass spectrum of Naringenin-7-O-neohesperidoside with the InChIkey DFPMSGMNTNDNHN-ZPHOTFPESA-N.

Chemical Information

molecular Image
InChI InChI=1S/C27H32O14/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/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
SMILES C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI Key DFPMSGMNTNDNHN-ZPHOTFPESA-N
Molecular Formula C27H32O14
Exact Mass 580.539 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_ReSpect-PM000416
Version
Author
Maintainer
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MetadataPublished 2006-04-20
Related Molecule
  • (2S)-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)-2,3-dihydrochromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB16859 drugbank
    CHEBI:28819 chebi
    LMPK12140235 lipidmaps
    ZWN rcsb_pdb
    CHEMBL451532 chembl
    23432 surechembl
    442428 pubchem
    N7TD9J649B fdasrs
    ZWN pdbe
    PD017564 probes_and_drugs
    TAFBEH CCDC
    124565 brenda
    211874 brenda
    27226 brenda
    2858 brenda
    HMDB0002927 hmdb
    DTXSID6022478 comptox
    FDB011866 foodb
    Molport-001-742-592 molport
    50241582 bindingdb
    The data in this table is sourced from UniChem at EBI.