Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive ()
Spectrum Details
| T3DB ID: | Not Available |
|---|---|
| Compound Name: | Not Available |
| Derivative IUPAC Name: | 2,3,23,23,25,25-hexamethyl-8-{2-[(trimethylsilyl)oxy]propan-2-yl}-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18(30),19,26,28-hexaene-9,12,21-triol |
| Derivative SMILES: | CC1(C)C=C2C3=CC4=C(C=C3C(O)C2C(C)(C)O1)C1=C([NH]4)C2(C)C(CCC3(O)C4=CC(O)C(C(C)(C)O[Si](C)(C)C)OC4CCC32C)C1 |
| Derivative InChIKey: | InChIKey=OJXACEDKBXSZGW-UHFFFAOYNA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive |
| Splash Key: | splash10-03di-3301219000-42b2672f68cb064c4565 |
| 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: | C40H57NO6Si |
| Molecular Weight (Monoisotopic Mass): | 675.396 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CC1(C)C=C2C3=CC4=C(C=C3C(O)C2C(C)(C)O1)C1=C([NH]4)C2(C)C(CCC3(O)C4=CC(O)C(C(C)(C)O[Si](C)(C)C)OC4CCC32C)C1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 754 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 754 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 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 ]