Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive (CDB005050)
Spectrum Details
| CDB ID: | CDB005050 |
|---|---|
| Compound Name: | Steviobioside |
| Derivative IUPAC Name: | (1R,4S,5R,9S,10R,13S)-13-{[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(trimethylsilyl)oxy]oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid |
| Derivative SMILES: | C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 |
| Derivative InChIKey: | InChIKey=BFUWPCPSGSXQMD-DNGGNTJXSA-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: | C32H50O13 |
| Molecular Weight (Monoisotopic Mass): | 642.3251 Da |
| Derivative Type: | TMS_1_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 758 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available