Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (T3D2568)
Spectrum Details
| T3DB ID: | T3D2568 |
|---|---|
| Compound Name: | Ceftriaxone |
| Derivative IUPAC Name: | trimethylsilyl (6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate |
| Derivative SMILES: | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N)=N1 |
| Derivative InChIKey: | InChIKey=IWACHVYDPQAUDH-XLDVLVRVSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive |
| Splash Key: | splash10-05fr-9774123000-c094d2c5681b0477a4aa |
| 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: | C21H26N8O7S3Si |
| Molecular Weight (Monoisotopic Mass): | 626.086 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N)=N1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 756 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 756 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 ]