Spectrum Details
T3DB ID:T3D2568
Compound Name:Ceftriaxone
Derivative IUPAC Name:(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-(tert-butyldimethylsilyl)-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-carboxylic acid
Derivative SMILES:CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1
Derivative InChIKey:InChIKey=IBQFENBLPXVDNZ-QHPGFKPJSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TBDMS_1_4) - 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_4
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)[NH]N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file751 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available