Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive (MMDBc0024745)
Spectrum Details
| MiMe ID: | MMDBc0024745 |
|---|---|
| Compound Name: | Aerobactin |
| Derivative IUPAC Name: | (2S)-2-[3-carboxy-3-({[(2S)-6-(N-hydroxyacetamido)-1-oxo-1-[(trimethylsilyl)oxy]hexan-2-yl]carbamoyl}methyl)-3-[(trimethylsilyl)oxy]propanamido]-6-(N-hydroxyacetamido)hexanoic acid |
| Derivative SMILES: | CC(=O)N(O)CCCC[C@H](NC(=O)CC(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O)C(=O)O |
| Derivative InChIKey: | InChIKey=FIHKKNYBFKKBNB-OHCBOFHFSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_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: | C22H36N4O13 |
| Molecular Weight (Monoisotopic Mass): | 564.2279 Da |
| Derivative Type: | TMS_2_1 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(=O)N(O)CCCC[C@H](NC(=O)CC(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O)C(=O)O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 747 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available