Dataset

Apiin; LC-ESI-ITFT; MS2; CE: 25%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-NaToxAq-NA002614 contains the MS2 mass spectrum of Apiin with the InChIkey NTDLXWMIWOECHG-YRCFQSNFSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1
SMILES OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O
InChI Key NTDLXWMIWOECHG-YRCFQSNFSA-N
Molecular Formula C26H28O14
Exact Mass 564.148 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-NaToxAq-NA002614
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Author
Maintainer
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MetadataPublished 2020-02-21
Related Molecule
  • 7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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
    CHEBI:15932 chebi
    LMPK12110337 lipidmaps
    CHEMBL1535342 chembl
    316910 surechembl
    5280746 pubchem
    6QU3EZE37U fdasrs
    PD002545 probes_and_drugs
    100100 brenda
    158752 brenda
    178817 brenda
    185724 brenda
    29748 brenda
    92092 brenda
    Molport-003-665-827 molport
    153268 bindingdb
    The data in this table is sourced from UniChem at EBI.