Dataset

1-Hydroxy-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine (NMR); LC-ESI-QTOF; MS2; CE:39 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS001060 contains the MS2 mass spectrum of 1-Hydroxy-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine (NMR) with the InChIkey WVUARHUSWJUGTE-YVHLTTHBSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h6-7,9-10,12-13,25,28H,5,8,11,14-24H2,1-4H3/b7-6-,10-9-,13-12-/t25-/m1/s1
SMILES C(C(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCC/C=C\C/C=C\C/C=C\CC
InChI Key WVUARHUSWJUGTE-YVHLTTHBSA-N
Molecular Formula C26H48NO7P
Exact Mass 517.317 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001060
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MetadataPublished 2017-12-01
Related Molecule
  • [(2R)-3-hydroxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    134777355 PubChem
    SLM:000014193 SwissLipids
    The data in this table is sourced from UniChem at EBI.