Dataset

PS 40:5; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN_IMS-LQB00339 contains the MS2 mass spectrum of PS 40:5 with the InChIkey PZEFRSYCROBXSJ-NIZIMQIGSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C46H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,28-26-
SMILES CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Key PZEFRSYCROBXSJ-NIZIMQIGSA-N
Molecular Formula C46H80NO10P
Exact Mass 838.119 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-LQB00339
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MetadataPublished 2016-10-03
Related Molecule
  • 2-amino-3-[[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    138241231 PubChem
    The data in this table is sourced from UniChem at EBI.