Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive (MMDBc0002584)
Spectrum Details
| MiMe ID: | MMDBc0002584 |
|---|---|
| Compound Name: | Adipyl-7-aminocephalosporanic acid |
| Derivative IUPAC Name: | (6R,7R)-3-[(acetyloxy)methyl]-7-({5-carboxy-1-[(trimethylsilyl)oxy]pentylidene}amino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| Derivative SMILES: | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCCCC(=O)O)O[Si](C)(C)C)[C@H]2SC1 |
| Derivative InChIKey: | InChIKey=OCCDRBIBLIHHNW-CRAIPNDOSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 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: | C16H20N2O8S |
| Molecular Weight (Monoisotopic Mass): | 400.094 Da |
| Derivative Type: | TMS_1_1 |
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
| Document Description | Download | File Size |
|---|---|---|
| Generated list of m/z values for the spectrum (TSV) | Download file | 772 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References