Predicted GC-MS Spectrum - GC-MS (TMS_4_186) - 70eV, Positive (MMDBc0005031)
Spectrum Details
| MiMe ID: | MMDBc0005031 |
|---|---|
| Compound Name: | Manpβ1â€2inositol1â€phosphoâ€ceramide |
| Derivative IUPAC Name: | N-[3-hydroxy-1-({hydroxy[(2,3,6-trihydroxy-4-{[6-(hydroxymethyl)-3,4,5-tris[(trimethylsilyl)oxy]oxan-2-yl]oxy}-5-[(trimethylsilyl)oxy]cyclohexyl)oxy]phosphoryl}oxy)butan-2-yl]ethanimidic acid |
| Derivative SMILES: | CC(O)=NC(COP(=O)(O)OC1C(O)C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(C)O |
| Derivative InChIKey: | InChIKey=PHXVRFYFXCTYRT-UHFFFAOYNA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_4_186) - 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: | C18H34NO16P |
| Molecular Weight (Monoisotopic Mass): | 551.1615 Da |
| Derivative Type: | TMS_4_186 |
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
| Document Description | Download | File Size |
|---|---|---|
| Generated list of m/z values for the spectrum (TSV) | Download file | 768 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References