Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive (T3D2568)
Spectrum Details
| T3DB ID: | T3D2568 |
|---|---|
| Compound Name: | Ceftriaxone |
| Derivative IUPAC Name: | (6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-({[1-(tert-butyldimethylsilyl)-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-carboxylic acid |
| Derivative SMILES: | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)C1=CSC(N)=N1 |
| Derivative InChIKey: | InChIKey=DIRVIVLIWFSVEW-LPGWTGIHSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive |
| Splash Key: | Not Available |
| 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: | C18H18N8O7S3 |
| Molecular Weight (Monoisotopic Mass): | 554.0461 Da |
| Derivative Type: | TBDMS_1_3 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)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 | 760 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available