Dataset

Phosphatidylserine 18:1-18:0 / 16:0-20:1; LC-ESI-ITFT; MS3; [M-H]-/[M-C3H6NO2]-; RT: 31.36; Exp: 1

This MassBank record with Accession MSBNK-Chubu_Univ-UT001719 contains the MS3 mass spectrum of Phosphatidylserine 18:1-18:0 / 16:0-20:1 with the InChIkey FEISPLZXBVWGKM-WYBPCXTMSA-N.

Chemical Information

molecular Image
InChI InChI=1S/2C42H80NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,38-39H,3-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49);27,29,38-39H,3-26,28,30-37,43H2,1-2H3,(H,46,47)(H,48,49)/b30-28-;29-27-
SMILES CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CC/C=C\CCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N.CCCCCCCCCCCCCCC/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N
InChI Key FEISPLZXBVWGKM-WYBPCXTMSA-N
Molecular Formula C84H160N2O20P2
Exact Mass 1579.104 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-UT001719
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MetadataPublished 2016-01-19
Related Molecule
  • 2-amino-3-[[3-hexadecanoyloxy-2-[(Z)-icos-4-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid;2-amino-3-[hydroxy-[2-octadecanoyloxy-3-[(Z)-octadec-4-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    134729152 PubChem
    The data in this table is sourced from UniChem at EBI.