Predicted GC-MS Spectrum - GC-MS (TMS_2_29) - 70eV, Positive (MMDBc0030183)
Spectrum Details
| MiMe ID: | MMDBc0030183 |
|---|---|
| Compound Name: | Diacetylchitobiose-6-phosphate |
| Derivative IUPAC Name: | N-[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-6-[({bis[(trimethylsilyl)oxy]phosphoryl}oxy)methyl]-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]oxy}-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid |
| Derivative SMILES: | CC(O)=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H]1O |
| Derivative InChIKey: | InChIKey=CWRKNABTVHLCRS-HWQNPIRBSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_29) - 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: | C16H29N2O14P |
| Molecular Weight (Monoisotopic Mass): | 504.1356 Da |
| Derivative Type: | TMS_2_29 |
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 | 775 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References