Dataset

1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N107806_FB57 contains the MS2 mass spectrum of 1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine with the InChIkey RRVPPYNAZJRZFR-VYOBOKEXSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1
SMILES [C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O
InChI Key RRVPPYNAZJRZFR-VYOBOKEXSA-N
Molecular Formula C42H82NO8P
Exact Mass 759.578 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_N107806_FB57
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MetadataPublished 2022-04-07
Related Molecule
  • [(2R)-2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:74667 chebi
    LMGP01010884 lipidmaps
    CHEMBL4587587 chembl
    234634 surechembl
    24778933 pubchem
    PD094332 probes_and_drugs
    HMDB0008100 hmdb
    Molport-046-683-750 molport
    The data in this table is sourced from UniChem at EBI.