Predicted GC-MS Spectrum - Trabectedin GC-MS (TBDMS_1_2) - 70eV, Positive (HMDB0015609)
Spectrum Details
| HMDB ID: | HMDB0015609 |
|---|---|
| Compound Name: | Trabectedin |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | COC1=CC2=C(C=C1O)CCN[C@]21CS[C@@H]2C3=C(C4=C(OCO4)C(C)=C3OC(C)=O)[C@H](COC1=O)N1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3CC4=CC(C)=C(OC)C(O)=C4[C@H]([C@H]21)N3C |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - Trabectedin 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: | C39H43N3O11S |
| Molecular Weight (Monoisotopic Mass): | 761.2618 Da |
| Derivative Type: | TBDMS_1_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: COC1=CC2=C(C=C1O)CCN[C@]21CS[C@@H]2C3=C(C4=C(OCO4)C(C)=C3OC(C)=O)[C@H](COC1=O)N1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3CC4=CC(C)=C(OC)C(O)=C4[C@H]([C@H]21)N3C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 752 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available