Spectrum Details
MiMe ID:MMDBc0000686
Compound Name:Palmitoyl sphingomyelin
Derivative IUPAC Name:(2-{[(2S,3R,4E)-2-[N-(tert-butyldimethylsilyl)hexadecanamido]-3-hydroxyoctadec-4-en-1-yl phosphonato]oxy}ethyl)trimethylazanium
Derivative SMILES:CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C
Derivative InChIKey:InChIKey=DNMVLKXSDBEPFH-QVDCKBILSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive
Splash Key:Not Available
Notes:This is a predicted spectrum, and it should only be used as a guide. Further evidence is required to confirm identification.
Spectrum View
Experimental Conditions
Ionization Mode:Positive
Ionization Energy:70 eV
Chromatography Type:Gas Chromatography Column (GC)
Instrument Type:Single quadrupole, spectrum predicted by CFM-ID(EI)
Mass Resolution:0.0001 Da
Molecular Formula:C39H79N2O6P
Molecular Weight (Monoisotopic Mass):702.5676 Da
Derivative Type:TBDMS_1_2
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file757 Bytes
mzML formatted file (MZML)Download file4.67 KB
References
Not Available