Spectrum Details
T3DB ID:T3D3097
Compound Name:Tubocurarine
Derivative IUPAC Name:(1S,16R)-9-hydroxy-10,25-dimethoxy-15,15,30-trimethyl-21-[(trimethylsilyl)oxy]-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]hexatriaconta-3,5,8,10,12(34),18,20,22(33),24(32),25,27(31),35-dodecaen-15-ium
Derivative SMILES:COC1=CC2=C3C=C1OC1=CC(=CC=C1O[Si](C)(C)C)C[C@@H]1C4=C(C=C(OC)C(O)=C4OC4=CC=C(C=C4)C[C@@H]3N(C)CC2)CC[N+]1(C)C
Derivative InChIKey:InChIKey=JXPCMGBWSUPADP-AJQTZOPKSA-O
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-01bi-0000009000-cf3870f9fb70af6daa94
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:C40H49N2O6Si+
Molecular Weight (Monoisotopic Mass):681.335 Da
Derivative Type:1 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: COC1=CC2=C3C=C1OC1=CC(=CC=C1O[Si](C)(C)C)C[C@@H]1C4=C(C=C(OC)C(O)=C4OC4=CC=C(C=C4)C[C@@H]3N(C)CC2)CC[N+]1(C)C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file747 Bytes
Generated list of m/z values for the spectrum (TXT)Download file747 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 ]