Predicted GC-MS Spectrum - GC-MS (TMS_2_17) - 70eV, Positive (MMDBc0004693)
Spectrum Details
| MiMe ID: | MMDBc0004693 |
|---|---|
| Compound Name: | Flavuside B |
| Derivative IUPAC Name: | (2R,3E)-2-hydroxy-N-[(2S,3S,4E,9E)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[(trimethylsilyl)oxy]oxan-2-yl]oxy}-10-methyloctadeca-4,9-dien-2-yl]octadec-3-enimidic acid |
| Derivative SMILES: | CCCCCCCCCCCCCC/C=C/[C@@H](O)C(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H](O)/C=C/CCC/C=C(\C)CCCCCCCC |
| Derivative InChIKey: | InChIKey=FXLACQSHCFKBJM-YHNSTWQRSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_17) - 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: | C43H79NO9 |
| Molecular Weight (Monoisotopic Mass): | 753.5755 Da |
| Derivative Type: | TMS_2_17 |
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 | 786 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References