Spectrum Details
CDB ID:CDB005117
Compound Name:5,10-Methenyltetrahydrofolic acid
Derivative IUPAC Name:(6aR)-3-amino-8-(4-{[(1S)-1-carboxylato-4-oxo-4-[(trimethylsilyl)oxy]butyl]carbamoyl}phenyl)-1-oxo-1H,4H,5H,6H,6aH,7H,8H-10λ⁵-imidazo[1,5-f]pteridin-10-ylium
Derivative SMILES:C[Si](C)(C)OC(=O)CC[C@H](NC(=O)C1=CC=C(N2C=[N+]3C4=C(NC[C@@H]3C2)[NH]C(N)=NC4=O)C=C1)C(=O)[O-]
Derivative InChIKey:InChIKey=YZIJRWZSWMCOCV-CVEARBPZSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-0230-9506630000-d9b025a3f36832b17d97
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:C23H29N7O6Si
Molecular Weight (Monoisotopic Mass):527.195 Da
Derivative Type:1 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)CC[C@H](NC(=O)C1=CC=C(N2C=[N+]3C4=C(NC[C@@H]3C2)[NH]C(N)=NC4=O)C=C1)C(=O)[O-])
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file753 Bytes
Generated list of m/z values for the spectrum (TXT)Download file753 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 ]