Predicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_3_6) - 70eV, Positive (HMDB0039323)
Spectrum Details
| HMDB ID: | HMDB0039323 |
|---|---|
| Compound Name: | 6''-O-Malonylglycitin |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - 6''-O-Malonylglycitin GC-MS (TMS_3_6) - 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: | C25H24O13 |
| Molecular Weight (Monoisotopic Mass): | 532.1217 Da |
| Derivative Type: | TMS_3_6 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 753 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available