Predicted GC-MS Spectrum - (1S,16R)-5,7,11-trihydroxy-3-{1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl}-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadec-4-en-9-one GC-MS (2 TMS) - 70eV, Positive (HMDB0127528)
Spectrum Details
HMDB ID: | HMDB0127528 |
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Compound Name: | (1S,16R)-5,7,11-trihydroxy-3-{1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl}-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadec-4-en-9-one |
Derivative IUPAC Name: | Not Available |
Derivative SMILES: | CC(=CC1=CSC(CO[Si](C)(C)C)=N1)C1C[C@@H]2O[C@]2(C)CCCC(C)C(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)-5,7,11-trihydroxy-3-{1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl}-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadec-4-en-9-one GC-MS (2 TMS) - 70eV, Positive |
Splash Key: | splash10-0udl-7200229000-272e6156aa6366a734b4 |
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 |
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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: | C33H58N2O6SSi2 |
Molecular Weight (Monoisotopic Mass): | 666.355 Da |
Derivative Type: | 2 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CC(=CC1=CSC(CO[Si](C)(C)C)=N1)C1C[C@@H]2O[C@]2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(O[Si](C)(C)C)=N1)
Documentation
Document Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 749 Bytes |
Generated list of m/z values for the spectrum (TXT) | Download file | 749 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 ]