Spectrum Details
T3DB ID:T3D2911
Compound Name:Nalbuphine
Derivative IUPAC Name:(1S,5R,13R,14S,17S)-4-(cyclobutylmethyl)-10,17-bis[(trimethylsilyl)oxy]-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18)-trien-14-ol
Derivative SMILES:C[Si](C)(C)OC1=CC=C2C[C@H]3N(CC4CCC4)CC[C@]45C2=C1O[C@H]4[C@@H](O)CC[C@@]35O[Si](C)(C)C
Derivative InChIKey:InChIKey=NUYQICAKGOLFPG-RKGCPJHHSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive
Splash Key:Not Available
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:C21H27NO4
Molecular Weight (Monoisotopic Mass):357.194 Da
Derivative Type:TMS_2_3
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC=C2C[C@H]3N(CC4CCC4)CC[C@]45C2=C1O[C@H]4[C@@H](O)CC[C@@]35O[Si](C)(C)C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file751 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available