Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (T3D3097)
Spectrum Details
| T3DB ID: | T3D3097 |
|---|---|
| Compound Name: | Tubocurarine |
| Derivative IUPAC Name: | (1S,16R)-9-hydroxy-10,25-dimethoxy-15,15,30-trimethyl-21-[(trimethylsilyl)oxy]-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]hexatriaconta-3,5,8,10,12(34),18,20,22(33),24(32),25,27(31),35-dodecaen-15-ium |
| Derivative SMILES: | COC1=CC2=C3C=C1OC1=CC(=CC=C1O[Si](C)(C)C)C[C@@H]1C4=C(C=C(OC)C(O)=C4OC4=CC=C(C=C4)C[C@@H]3N(C)CC2)CC[N+]1(C)C |
| Derivative InChIKey: | InChIKey=JXPCMGBWSUPADP-AJQTZOPKSA-O |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive |
| Splash Key: | splash10-01bi-0000009000-cf3870f9fb70af6daa94 |
| 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: | C40H49N2O6Si+ |
| Molecular Weight (Monoisotopic Mass): | 681.335 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: COC1=CC2=C3C=C1OC1=CC(=CC=C1O[Si](C)(C)C)C[C@@H]1C4=C(C=C(OC)C(O)=C4OC4=CC=C(C=C4)C[C@@H]3N(C)CC2)CC[N+]1(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 747 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 747 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 ]