Dataset

7-Glu tricin (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS001132 contains the MS mass spectrum of 7-Glu tricin (NMR) with the InChIkey JGXFMIJHKASCIZ-LDBVRRDLSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)13-7-12(26)18-11(25)5-10(6-14(18)34-13)33-23-22(30)21(29)20(28)17(8-24)35-23/h3-7,17,20-25,27-30H,8H2,1-2H3/t17-,20-,21+,22-,23-/m1/s1
SMILES C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C(=C3)OC)O)OC)O)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO
InChI Key JGXFMIJHKASCIZ-LDBVRRDLSA-N
Molecular Formula C23H24O12
Exact Mass 492.127 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-BS001132
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Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    5322022 PubChem
    SCHEMBL2430330 SureChEMBL
    LMPK12110860 LipidMaps
    60022726 NMRShiftDB
    16730350 PubChem: Thomson Pharma
    MTBLC131776 Metabolights
    ZINC000031169959 ZINC
    J94.459I Nikkaji
    131776 ChEBI
    The data in this table is sourced from UniChem at EBI.