Dataset

Phosphatidylcholine 18:0-20:1 / 16:0-22:1; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 41.27; Exp: 1

This MassBank record with Accession MSBNK-Chubu_Univ-UT001673 contains the MS3 mass spectrum of Phosphatidylcholine 18:0-20:1 / 16:0-22:1 with the InChIkey MJDRAVBGNHBSNL-SVYOJJJHSA-N.

Chemical Information

molecular Image
InChI InChI=1S/2C46H90NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2;1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h2*33,35,44H,6-32,34,36-43H2,1-5H3/b2*35-33-
SMILES CCCCCCCCCCCCCCCCC/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\CCCCCCCCCCCCCCC
InChI Key MJDRAVBGNHBSNL-SVYOJJJHSA-N
Molecular Formula C92H180N2O16P2
Exact Mass 1631.281 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-Chubu_Univ-UT001673
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • [2-[(Z)-docos-4-enoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;[2-[(Z)-icos-4-enoyl]oxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    134749648 PubChem
    The data in this table is sourced from UniChem at EBI.