Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive (T3D4023)
Spectrum Details
| T3DB ID: | T3D4023 |
|---|---|
| Compound Name: | Neosaxitoxin |
| Derivative IUPAC Name: | [(3aS,4R,10aS)-2-amino-5-hydroxy-6-imino-10,10-bis[(trimethylsilyl)oxy]-3H,3aH,4H,5H,6H,8H,9H,10H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate |
| Derivative SMILES: | C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)[C@@H](COC(N)=O)[C@@H]3NC(N)=N[C@@]321 |
| Derivative InChIKey: | InChIKey=YNFIEGZACHVLKQ-MMPTUQATSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive |
| Splash Key: | splash10-0203-9307100000-32ecef9dabe1db875d2d |
| 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: | C16H33N7O5Si2 |
| Molecular Weight (Monoisotopic Mass): | 459.208 Da |
| Derivative Type: | 2 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)[C@@H](COC(N)=O)[C@@H]3NC(N)=N[C@@]321)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| 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 | 4.68 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 ]