Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive (MMDBc0033664)
Spectrum Details
| MiMe ID: | MMDBc0033664 |
|---|---|
| Compound Name: | Kaempferol 3-O-glucuronide |
| Derivative IUPAC Name: | (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-5-[(trimethylsilyl)oxy]-4H-chromen-3-yl]oxy}oxane-2-carboxylic acid |
| Derivative SMILES: | C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)=C(C1=CC=C(O)C=C1)O2 |
| Derivative InChIKey: | InChIKey=ZPIVZPMMWRNJRR-ZJGKJBOUSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 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: | C21H18O12 |
| Molecular Weight (Monoisotopic Mass): | 462.0798 Da |
| Derivative Type: | TMS_1_3 |
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 | 781 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References