Spectrum Details
MiMe ID:MMDBc0000690
Compound Name:N-Acetyl-beta-alanine
Derivative IUPAC Name:trimethylsilyl 3-({1-[(trimethylsilyl)oxy]ethylidene}amino)propanoate
Derivative SMILES:CC(=NCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C
Derivative InChIKey:InChIKey=SGHVVOJKUZTPFN-UHFFFAOYSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive
Splash Key:splash10-00du-9520000000-a868a4d37da9c8cc3ff0
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:C11H25NO3Si2
Molecular Weight (Monoisotopic Mass):275.137 Da
Derivative Type:2 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CC(=NCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file747 Bytes
Generated list of m/z values for the spectrum (TXT)Download file747 Bytes
mzML formatted file (MZML)Download file4.67 KB
References
  1. Allen F, Pon A, Greiner R, Wishart D: Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification. Anal Chem. 2016 Aug 2;88(15):7689-97. doi: 10.1021/acs.analchem.6b01622. Epub 2016 Jul 21. [PubMed: 27381172 ]