Dataset

Diatoxanthin; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 70 V

This MassBank record with Accession MSBNK-MSSJ-MSJ00129 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 CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC2=C(C[C@H](CC2(C)C)O)C)/C)/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/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-MSSJ-MSJ00129
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MetadataPublished 2019-02-26
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 - Ideal conformer pdbe
    The data in this table is sourced from UniChem at EBI.