Dataset

Lutein; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 20 V

This MassBank record with Accession MSBNK-MSSJ-MSJ00112 contains the MS2 mass spectrum of Lutein with the InChIkey KBPHJBAIARWVSC-RGZFRNHPSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C40H56O2/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/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/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@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/C
InChI Key KBPHJBAIARWVSC-RGZFRNHPSA-N
Molecular Formula C40H56O2
Exact Mass 568.428 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-MSJ00112
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MetadataPublished 2019-02-28
Related Molecule
  • (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00137 drugbank
    CHEBI:28838 chebi
    LMPR01070274 lipidmaps
    A1LXP rcsb_pdb
    CHEMBL173929 chembl
    19342 surechembl
    5281243 pubchem
    X72A60C9MT fdasrs
    PD018439 probes_and_drugs
    AKEQAL CCDC
    A1LXP - Ideal conformer pdbe
    HMDB0003233 hmdb
    Molport-023-220-417 molport
    4145 drugcentral
    The data in this table is sourced from UniChem at EBI.