Dataset

Antheraxanthin; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 30 V

This MassBank record with Accession MSBNK-MSSJ-MSJ00121 contains the MS2 mass spectrum of Antheraxanthin with the InChIkey OFNSUWBAQRCHAV-OYQUVCAXSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/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=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C
InChI Key OFNSUWBAQRCHAV-OYQUVCAXSA-N
Molecular Formula C40H56O3
Exact Mass 584.423 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-MSJ00121
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MetadataPublished 2019-02-26
Related Molecule
  • (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:27867 chebi
    LMPR01070262 lipidmaps
    QDL rcsb_pdb
    96300 surechembl
    5281223 pubchem
    0306J2L3DV fdasrs
    3283 brenda
    QDL pdbe
    DTXSID601015587 comptox
    Molport-003-665-926 molport
    The data in this table is sourced from UniChem at EBI.