Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive (MMDBc0029984)
Spectrum Details
| MiMe ID: | MMDBc0029984 |
|---|---|
| Compound Name: | 2,3-Bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl 1-phosphate |
| Derivative IUPAC Name: | 3-hydroxy-N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(phosphonooxy)-4-({3-[(trimethylsilyl)oxy]tetradecanoyl}oxy)oxan-3-yl]tetradecanimidic acid |
| Derivative SMILES: | CCCCCCCCCCCC(O)CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CC(CCCCCCCCCCC)O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=DLSXPKNNFMMFBV-AXRWXJCSSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 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: | C34H66NO12P |
| Molecular Weight (Monoisotopic Mass): | 711.4323 Da |
| Derivative Type: | TMS_1_1 |
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 | 780 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References