Spectrum Details
T3DB ID:T3D2932
Compound Name:Buprenorphine
Derivative IUPAC Name:(1S,2R,6S,14R,15R,16S)-3-(cyclopropylmethyl)-16-[(2S)-3,3-dimethyl-2-[(trimethylsilyl)oxy]butan-2-yl]-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1²,⁸.0¹,⁶.0⁶,¹⁴.0⁷,¹²]icosa-7(12),8,10-trien-11-ol
Derivative SMILES:CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O[Si](C)(C)C)C(C)(C)C)[C@H]1CC4=CC=C(O)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5
Derivative InChIKey:InChIKey=LBXMBXKWTGFREB-ZMLLKDRLSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 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:C29H41NO4
Molecular Weight (Monoisotopic Mass):467.3036 Da
Derivative Type:TMS_1_1
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O[Si](C)(C)C)C(C)(C)C)[C@H]1CC4=CC=C(O)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file749 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available