Spectrum Details
FooDB ID:FDB028345
Compound Name:2-(3-Carboxy-3-(methylammonio)propyl)-L-histidine
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive
Splash Key:splash10-0uk9-6396000000-dad13bde2626e3b2434e View in MoNA
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:C17H35N4O4Si2+
Molecular Weight (Monoisotopic Mass):415.219 Da
Molecular Weight (Avergae Mass):415.663 Da
Derivative Type:2 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[NH2+]C(CCC1=NC=C(C[C@H](N)C(=O)O[Si](C)(C)C)[NH]1)C(=O)O[Si](C)(C)C)
Documentation
Document DescriptionDownload
List of m/z values for the spectrumDownload file
Generated list of m/z values for the spectrumDownload file
mzML formatted fileDownload file
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 ]