Dataset

Phosphatidylserine 20:4-22:6; LC-ESI-ITFT; MS3; [M-H]-/[M-C3H6NO2]-; RT: 9.87; Exp: 3

This MassBank record with Accession MSBNK-Chubu_Univ-UT003177 contains the MS3 mass spectrum of Phosphatidylserine 20:4-22:6 with the InChIkey SHXDKXMAWBFERN-FEYKXOPTSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C49H76NO9P/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-41-49(53)59-46(43-57-60(54,55)58-44-47(50)45(3)51)42-56-48(52)40-38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2/h6,8,12,14-15,17-18,20-21,23-25,28-31,34-37,46-47H,4-5,7,9-11,13,16,19,22,26-27,32-33,38-44,50H2,1-3H3,(H,54,55)/b8-6-,14-12-,17-15-,20-18-,24-21-,25-23-,30-28-,31-29-,36-34-,37-35-
SMILES C(=CCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COP(OCC(C(C)=O)N)(O)=O)CC=CCC=CCC=CCC=CCC=CCC
InChI Key SHXDKXMAWBFERN-FEYKXOPTSA-N
Molecular Formula C49H76NO9P
Exact Mass 853.526 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-UT003177
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MetadataPublished 2016-01-19
Related Molecule
  • [1-[(2-amino-3-oxobutoxy)-hydroxyphosphoryl]oxy-3-[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxypropan-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
    134766677 PubChem
    The data in this table is sourced from UniChem at EBI.