Dataset

Neohesperidin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003655 contains the MS2 mass spectrum of Neohesperidin with the InChIkey ARGKVCXINMKCAZ-UZRWAPQLSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
SMILES C(C1(C(C(C(C(O1)(OC2(C(C(C(OC2(OC=3C(=C(C4=C(C3[H])OC(C(C4=O)([H])[H])(C=5C(=C(C(=C(C5[H])O[H])OC([H])([H])[H])[H])[H])[H])O[H])[H])[H])(C(O[H])([H])[H])[H])(O[H])[H])(O[H])[H])[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])[H])([H])([H])[H]
InChI Key ARGKVCXINMKCAZ-UZRWAPQLSA-N
Molecular Formula C28H34O15
Exact Mass 610.190 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-BS-BS003655
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Maintainer
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MetadataPublished 2017-12-01
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-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:59016 chebi
    LMPK12140452 lipidmaps
    CHEMBL506398 chembl
    121675 surechembl
    31514531 surechembl
    442439 pubchem
    OA5C88H3L0 fdasrs
    PD061202 probes_and_drugs
    9476 brenda
    Molport-003-938-738 molport
    The data in this table is sourced from UniChem at EBI.