Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (T3D2750)
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 Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 751 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 751 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
- 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 ]