Dataset

Phosphatidylinositol 18:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 23.47; Exp: 2

This MassBank record with Accession MSBNK-Chubu_Univ-UT002222 contains the MS2 mass spectrum of Phosphatidylinositol 18:0-20:3 with the InChIkey IVPVQEZYLVFIGH-FLPISHNPSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,39,42-47,50-54H,3-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1
SMILES C(CCCCCCCC(=O)OCC(COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O)OC(CCC=CCC=CCC=CCCCCCCCCC)=O)CCCCCCCCC
InChI Key IVPVQEZYLVFIGH-FLPISHNPSA-N
Molecular Formula C47H85O13P
Exact Mass 888.573 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-UT002222
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • nfdi4chem-mol48696(Unknown Molecule)
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DTXSID901357033 comptox
    The data in this table is sourced from UniChem at EBI.