Spectrum Details
MiMe ID:MMDBc0000679
Compound Name:LysoPI(18:1(9Z)/0:0)
Derivative IUPAC Name:(2R)-2-hydroxy-3-[({[(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(trimethylsilyl)oxy]cyclohexyl]oxy}[(trimethylsilyl)oxy]phosphoryl)oxy]propyl (9Z)-octadec-9-enoate
Derivative SMILES:CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C
Derivative InChIKey:InChIKey=KHXXYJBDFGKXPC-JRIJSIEISA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 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:C27H51O12P
Molecular Weight (Monoisotopic Mass):598.3118 Da
Derivative Type:TMS_2_11
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file752 Bytes
mzML formatted file (MZML)Download file4.67 KB
References
Not Available