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Spectrum Details
HMDB ID:HMDB0014614
Compound Name:Montelukast
Derivative IUPAC Name:Not Available
Derivative SMILES:CC(C)(O)C1=CC=CC=C1CC[C@@H](SCC1(CC(=O)O[Si](C)(C)C)CC1)C1=CC=CC(/C=C/C2=CC=C3C=CC(Cl)=CC3=N2)=C1
Derivative InChIKey:Not Available
Spectrum Type:Predicted GC-MS Spectrum - Montelukast GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-000f-6610918000-a8fd6048261f76c14cfe
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:C38H44ClNO3SSi
Molecular Weight (Monoisotopic Mass):657.25 Da
Derivative Type:1 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CC(C)(O)C1=CC=CC=C1CC[C@@H](SCC1(CC(=O)O[Si](C)(C)C)CC1)C1=CC=CC(/C=C/C2=CC=C3C=CC(Cl)=CC3=N2)=C1)
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 file4.66 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 ]