Spectrum Details
T3DB ID:T3D2750
Compound Name:Dihydroergotamine
Derivative IUPAC Name:(2R,4R,7R)-N-[(1S,2R,4R,7S)-7-benzyl-4-methyl-5,8-dioxo-2-[(trimethylsilyl)oxy]-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(15),9,12(16),13-tetraene-4-carboxamide
Derivative SMILES:CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O[Si](C)(C)C)[C@@H]4CCCN4C(=O)[C@H](CC4=CC=CC=C4)N3C2=O)C[C@@H]2C3=CC=CC4=C3C(=C[NH]4)C[C@H]21
Derivative InChIKey:InChIKey=PRPJSDBWDNSDAB-INGKVXEBSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-0fdn-7491022000-6c73d0337e04ab2f6918
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:C36H45N5O5Si
Molecular Weight (Monoisotopic Mass):655.319 Da
Derivative Type:1 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O[Si](C)(C)C)[C@@H]4CCCN4C(=O)[C@H](CC4=CC=CC=C4)N3C2=O)C[C@@H]2C3=CC=CC4=C3C(=C[NH]4)C[C@H]21)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file751 Bytes
Generated list of m/z values for the spectrum (TXT)Download file751 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 ]