You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Toxin, Toxin Target Database.
Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive (T3D3017)
Spectrum Details
| T3DB ID: | T3D3017 |
|---|---|
| Compound Name: | Bromocriptine |
| Derivative IUPAC Name: | (4R,7R)-10-bromo-N-(tert-butyldimethylsilyl)-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-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),2,9,12(16),13-pentaene-4-carboxamide |
| Derivative SMILES: | CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C(C)C)(N(C(=O)[C@@H]3C=C4C5=CC=CC6=C5C(=C(Br)[NH]6)C[C@H]4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12 |
| Derivative InChIKey: | InChIKey=JLRPQKYHYDWCMW-LKRBHOOTSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 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: | C32H40BrN5O5 |
| Molecular Weight (Monoisotopic Mass): | 653.2213 Da |
| Derivative Type: | TBDMS_1_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C(C)C)(N(C(=O)[C@@H]3C=C4C5=CC=CC6=C5C(=C(Br)[NH]6)C[C@H]4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 757 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available