Dataset

PE 41:6; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN_IMS-LQB00612 contains the MS2 mass spectrum of PE 41:6 with the InChIkey PITVJCPCBXGCHJ-MXQGKLILSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C46H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-43,47H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33-
SMILES CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Key PITVJCPCBXGCHJ-MXQGKLILSA-N
Molecular Formula C46H80NO8P
Exact Mass 806.121 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-LQB00612
Version
Author
Maintainer
Language
MetadataPublished 2016-10-03
Related Molecule
  • [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    134758124 PubChem
    The data in this table is sourced from UniChem at EBI.