Dataset

Diatoxanthin; FAB-EBEB; MS2; m/z: 566.41; [M]+*

This MassBank record with Accession MSBNK-Kyoto_Univ-CA000052 contains the MS2 mass spectrum of Diatoxanthin with the InChIkey HNYJHQMUSVNWPV-DRCJTWAYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1
SMILES C(C=CC=C(C=CC=C(C)C=CC(=C(C)2)C(C)(C)CC(C2)O)C)=C(C)C=CC=C(C#CC(=C1C)C(C)(C)CC(C1)O)C
InChI Key HNYJHQMUSVNWPV-DRCJTWAYSA-N
Molecular Formula C40H54O2
Exact Mass 566.412 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Kyoto_Univ-CA000052
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:181837 chebi
    LMPR01070054 lipidmaps
    ET4 rcsb_pdb
    29516123 surechembl
    6440986 pubchem
    3VOI529I46 fdasrs
    ET4 pdbe
    The data in this table is sourced from UniChem at EBI.