Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive (T3D2791)
Spectrum Details
T3DB ID: | T3D2791 |
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Compound Name: | Epirubicin |
Derivative IUPAC Name: | (8S,10S)-10-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8-dihydroxy-1-methoxy-11-[(trimethylsilyl)oxy]-8-{2-[(trimethylsilyl)oxy]acetyl}-5,7,8,9,10,12-hexahydrotetracene-5,12-dione |
Derivative SMILES: | COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=O)CO[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(O)=C1C2=O |
Derivative InChIKey: | InChIKey=HZNDESLRZZTWHS-XUXXXMLGSA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 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: | C27H29NO11 |
Molecular Weight (Monoisotopic Mass): | 543.1741 Da |
Derivative Type: | TMS_2_3 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=O)CO[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(O)=C1C2=O)
Documentation
Document Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 755 Bytes |
mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available