Dataset

Phylloquinone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N108529_9CB7 contains the MS2 mass spectrum of Phylloquinone with the InChIkey MBWXNTAXLNYFJB-NKFFZRIASA-N.

Chemical Information

molecular Image
InChI InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
SMILES CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O
InChI Key MBWXNTAXLNYFJB-NKFFZRIASA-N
Molecular Formula C31H46O2
Exact Mass 450.350 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-Antwerp_Univ-METOX_N108529_9CB7
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MetadataPublished 2022-04-09
Related Molecule
  • 2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01022 drugbank
    CHEBI:18067 chebi
    LMPR02030028 lipidmaps
    PQN rcsb_pdb
    CHEMBL1550 chembl
    3882 surechembl
    5284607 pubchem
    MLF3D1712D fdasrs
    S5Z3U87QHF fdasrs
    PD000381 probes_and_drugs
    108136 brenda
    1422 brenda
    245056 brenda
    3674 brenda
    6015 brenda
    6036 brenda
    HMDB0003555 hmdb
    Molport-003-666-819 molport
    2843 drugcentral
    50553259 bindingdb
    The data in this table is sourced from UniChem at EBI.