Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive (MMDBc0000679)
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 Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 752 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available