Spectrum Details
MiMe ID:MMDBc0054101
Compound Name:(S)-2,3-diaminopropanoic acid
Derivative IUPAC Name:trimethylsilyl (2S)-2,3-diaminopropanoate
Derivative SMILES:C[Si](C)(C)OC(=O)[C@@H](N)CN
Derivative InChIKey:InChIKey=YGCQYUUOQYLJNN-YFKPBYRVSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-0089-9400000000-ac9c548fe4984f658b4d
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:C6H16N2O2Si
Molecular Weight (Monoisotopic Mass):176.098 Da
Derivative Type:1 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)[C@@H](N)CN)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file742 Bytes
Generated list of m/z values for the spectrum (TXT)Download file742 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 ]