Dataset

Celaxanthin; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; COLLISION_ENERGY 20 eV.

This MassBank record with Accession MSBNK-MSSJ-MSJ00154 contains the MS2 mass spectrum of Celaxanthin with the InChIkey YYAZSYBBIFIQJT-COVUSDHRSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C40H54O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-28,38,41H,29-30H2,1-10H3/b12-11+,20-13+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38-/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=C(\C)/C=C/C=C(C)C)/C)/C
InChI Key YYAZSYBBIFIQJT-COVUSDHRSA-N
Molecular Formula C40H54O
Exact Mass 550.417 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-MSJ00154
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Maintainer
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MetadataPublished 2019-01-09
Related Molecule
  • (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-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:181811 chebi
    LMPR01070511 lipidmaps
    13269803 surechembl
    89049130 pubchem
    The data in this table is sourced from UniChem at EBI.