Dataset

Neoxanthin; FAB-EBEB; MS2; m/z: 600.42; [M]+*

This MassBank record with Accession MSBNK-Kyoto_Univ-CA000089 contains the MS2 mass spectrum of Neoxanthin with the InChIkey PGYAYSRVSAJXTE-CLONMANBSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22?,33-,34-,38+,39+,40-/m0/s1
SMILES C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O)/C=C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C
InChI Key PGYAYSRVSAJXTE-CLONMANBSA-N
Molecular Formula C40H56O4
Exact Mass 600.418 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-CA000089
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MetadataPublished 2016-01-19
Related Molecule
  • nfdi4chem-mol25945(Unknown Molecule)
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    97606 surechembl
    5281247 pubchem
    125434 brenda
    57282 brenda
    Molport-053-135-343 molport
    The data in this table is sourced from UniChem at EBI.