Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (CDB005048)
Spectrum Details
| CDB ID: | CDB005048 |
|---|---|
| Compound Name: | Soyasapogenol B |
| Derivative IUPAC Name: | (3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-4-{[(trimethylsilyl)oxy]methyl}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,9-diol |
| Derivative SMILES: | CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO[Si](C)(C)C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)C1 |
| Derivative InChIKey: | InChIKey=XXBHLKBOMIUUOR-KURWRNJHSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 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: | C33H58O3Si |
| Molecular Weight (Monoisotopic Mass): | 530.416 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO[Si](C)(C)C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)C1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 760 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available