Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive ()
Spectrum Details
T3DB ID: | Not Available |
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Compound Name: | Not Available |
Derivative IUPAC Name: | 7-methoxy-10-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-1,2-bis[(trimethylsilyl)oxy]-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraene-14,20-dione |
Derivative SMILES: | COC1=CC=C2C3=C(C(C=C(C)C)N4C(=O)C5CCCN5C(=O)C4(O[Si](C)(C)C)C3O[Si](C)(C)C)N(CC=C(C)C)C2=C1 |
Derivative InChIKey: | InChIKey=TWTJHSGWIIRFLJ-UHFFFAOYNA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive |
Splash Key: | splash10-0apj-9014274000-4c5f595931915314386b |
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: | C33H49N3O5Si2 |
Molecular Weight (Monoisotopic Mass): | 623.321 Da |
Derivative Type: | 2 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: COC1=CC=C2C3=C(C(C=C(C)C)N4C(=O)C5CCCN5C(=O)C4(O[Si](C)(C)C)C3O[Si](C)(C)C)N(CC=C(C)C)C2=C1)
Documentation
Document Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 752 Bytes |
Generated list of m/z values for the spectrum (TXT) | Download file | 752 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 ]