Predicted GC-MS Spectrum - Digoxin GC-MS (TMS_1_1) - 70eV, Positive (HMDB0001917)
Spectrum Details
HMDB ID: | HMDB0001917 |
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Compound Name: | Digoxin |
Derivative IUPAC Name: | Not Available |
Derivative SMILES: | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O[Si](C)(C)C)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O |
Derivative InChIKey: | Not Available |
Spectrum Type: | Predicted GC-MS Spectrum - Digoxin 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 |
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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: | C41H64O14 |
Molecular Weight (Monoisotopic Mass): | 780.4296 Da |
Derivative Type: | TMS_1_1 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O[Si](C)(C)C)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O)
Documentation
Document Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 751 Bytes |
mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available