Dataset

PE(16:1e/13-HODE); LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN_IMS-LQA00212 contains the MS2 mass spectrum of PE(16:1e/13-HODE) with the InChIkey MTLXRSDIIZJXPF-AFMMARBKSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C39H74NO8P/c1-3-5-7-8-9-10-11-12-13-14-18-21-24-28-33-45-35-38(36-47-49(43,44)46-34-32-40)48-39(42)31-27-23-20-17-15-16-19-22-26-30-37(41)29-25-6-4-2/h19,22,26,28,30,33,37-38,41H,3-18,20-21,23-25,27,29,31-32,34-36,40H2,1-2H3,(H,43,44)/b22-19-,30-26+,33-28-
SMILES CCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C=C/C(O)CCCCC
InChI Key MTLXRSDIIZJXPF-AFMMARBKSA-N
Molecular Formula C39H74NO8P
Exact Mass 715.996 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-RIKEN_IMS-LQA00212
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Maintainer
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MetadataPublished 2017-09-05
Related Molecule
  • [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (9Z,11E)-13-hydroxyoctadeca-9,11-dienoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    134750738 PubChem
    The data in this table is sourced from UniChem at EBI.