Spectrum Details
MiMe ID:MMDBc0047932
Compound Name:5-Formiminotetrahydrofolic acid
Derivative IUPAC Name:1,5-ditrimethylsilyl 2-[(4-{[(2-amino-5-carboximidoyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioate
Derivative SMILES:C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(C(=O)[NH]C(N)=N3)N2C=N)C=C1)C(=O)O[Si](C)(C)C
Derivative InChIKey:InChIKey=KDZGRVHBSCSXAK-UHFFFAOYNA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive
Splash Key:splash10-0uk9-3331397000-01cb800442c1e1c96e39
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:C26H40N8O6Si2
Molecular Weight (Monoisotopic Mass):616.261 Da
Derivative Type:2 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(C(=O)[NH]C(N)=N3)N2C=N)C=C1)C(=O)O[Si](C)(C)C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file756 Bytes
Generated list of m/z values for the spectrum (TXT)Download file756 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 ]