Predicted GC-MS Spectrum - [(1S,16R)-5,7-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-9-oxo-17-oxa-4-azabicyclo[14.1.0]heptadec-4-en-11-yl]oxidanesulfonic acid GC-MS (1 TMS) - 70eV, Positive (HMDB0127540)
Spectrum Details
| HMDB ID: | HMDB0127540 |
|---|---|
| Compound Name: | [(1S,16R)-5,7-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-9-oxo-17-oxa-4-azabicyclo[14.1.0]heptadec-4-en-11-yl]oxidanesulfonic acid |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CC(=CC1=CSC(C)=N1)C1C[C@@H]2O[C@]2(C)CCCC(C)C(OS(=O)(=O)O)C(C)C(=O)C(C)(C)C(O)CC(O[Si](C)(C)C)=N1 |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - [(1S,16R)-5,7-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-9-oxo-17-oxa-4-azabicyclo[14.1.0]heptadec-4-en-11-yl]oxidanesulfonic acid GC-MS (1 TMS) - 70eV, Positive |
| Splash Key: | splash10-0006-9100037000-d16e338a0303e2b70106 |
| 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: | C30H50N2O8S2Si |
| Molecular Weight (Monoisotopic Mass): | 658.278 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CC(=CC1=CSC(C)=N1)C1C[C@@H]2O[C@]2(C)CCCC(C)C(OS(=O)(=O)O)C(C)C(=O)C(C)(C)C(O)CC(O[Si](C)(C)C)=N1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 750 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 750 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 ]