Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive (MMDBc0000810)
Spectrum Details
| MiMe ID: | MMDBc0000810 |
|---|---|
| Compound Name: | 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol |
| Derivative IUPAC Name: | 1-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(trimethylsilyl)oxy]oxan-2-yl]oxy}-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate |
| Derivative SMILES: | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC |
| Derivative InChIKey: | InChIKey=YTGXROWAJHUDJX-YWHAXHKHSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 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: | C45H74O10 |
| Molecular Weight (Monoisotopic Mass): | 774.5282 Da |
| Derivative Type: | TMS_1_2 |
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 | 4.63 KB |
References