Spectrum Details
MiMe ID:MMDBc0024745
Compound Name:Aerobactin
Derivative IUPAC Name:(2S)-2-[3-({[(1S)-1-carboxy-5-(N-hydroxyacetamido)pentyl]carbamoyl}methyl)-4-oxo-N-(trimethylsilyl)-3,4-bis[(trimethylsilyl)oxy]butanamido]-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[Si](C)(C)C)C(=O)O
Derivative InChIKey:InChIKey=VOMVIGYQQLENKT-PIMKWFGFSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_3_5) - 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_3_5
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[Si](C)(C)C)C(=O)O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file756 Bytes
mzML formatted file (MZML)Download file4.67 KB
References
Not Available