Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive (T3D2750)
Spectrum Details
T3DB ID: | T3D2750 |
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Compound Name: | Dihydroergotamine |
Derivative IUPAC Name: | (2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-N-(tert-butyldimethylsilyl)-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)[C@@H]4CCCN4C(=O)[C@H](CC4=CC=CC=C4)N3C2=O)[Si](C)(C)C(C)(C)C)C[C@@H]2C3=CC=CC4=C3C(=C[NH]4)C[C@H]21 |
Derivative InChIKey: | InChIKey=AZUSAHWFUVQDDC-IEHWMPIASA-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 |
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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: | C33H37N5O5 |
Molecular Weight (Monoisotopic Mass): | 583.2795 Da |
Derivative Type: | TBDMS_1_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CN1C[C@H](C(=O)N([C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](CC4=CC=CC=C4)N3C2=O)[Si](C)(C)C(C)(C)C)C[C@@H]2C3=CC=CC4=C3C(=C[NH]4)C[C@H]21)
Documentation
Document Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 752 Bytes |
mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available