Spectrum Details
CDB ID:CDB005104
Compound Name:Argininosuccinic acid
Derivative IUPAC Name:1,4-ditrimethylsilyl (2S)-2-{N'-[(4S)-4-amino-5-oxo-5-[(trimethylsilyl)oxy]pentyl]carbamimidamido}butanedioate
Derivative SMILES:C[Si](C)(C)OC(=O)C[C@H](NC(=N)NCCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C
Derivative InChIKey:InChIKey=SRZVZSGQZVMRML-GJZGRUSLSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive
Splash Key:splash10-0006-4101900000-c606d87ec7ffb8ef2cfa
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:C19H42N4O6Si3
Molecular Weight (Monoisotopic Mass):506.241 Da
Derivative Type:3 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)C[C@H](NC(=N)NCCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file744 Bytes
Generated list of m/z values for the spectrum (TXT)Download file744 Bytes
mzML formatted file (MZML)Download file4.68 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 ]