Predicted GC-MS Spectrum - Acetylursolic acid GC-MS (1 TMS) - 70eV, Positive (HMDB0036008)
Spectrum Details
| HMDB ID: | HMDB0036008 |
|---|---|
| Compound Name: | Acetylursolic acid |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C(=O)O[Si](C)(C)C)CCC23C)C1(C)C |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - Acetylursolic acid GC-MS (1 TMS) - 70eV, Positive |
| Splash Key: | splash10-0a4l-3001490000-7a27f3d720b660e5cb29 |
| 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: | C35H58O4Si |
| Molecular Weight (Monoisotopic Mass): | 570.41 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C(=O)O[Si](C)(C)C)CCC23C)C1(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 758 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 758 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
- Allen F, Pon A, Greiner R, Wishart D: Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification. Anal Chem. 2016 Aug 2;88(15):7689-97. doi: 10.1021/acs.analchem.6b01622. Epub 2016 Jul 21. [PubMed: 27381172 ]