Dataset

Crocoxanthin; FAB-EBEB; MS2; m/z: 550.42; [M]+*

This MassBank record with Accession MSBNK-Kyoto_Univ-CA000046 contains the MS2 mass spectrum of Crocoxanthin with the InChIkey UNJKJDIRJWIHLL-BQLQDKTLSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23,25,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1
SMILES C(=CC(=C(C)2)C(C)(C)CCC2)C(C)=CC=CC(=CC=CC=C(C)C=CC=C(C#CC(=C1C)C(C)(C)CC(C1)O)C)C
InChI Key UNJKJDIRJWIHLL-BQLQDKTLSA-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-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Kyoto_Univ-CA000046
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MetadataPublished 2016-01-19
Related Molecule
  • (1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    LMPR01070635 lipidmaps
    IHT rcsb_pdb
    29513285 surechembl
    21778309 pubchem
    IHT - Ideal conformer pdbe
    The data in this table is sourced from UniChem at EBI.