Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive (T3D2969)
Spectrum Details
| T3DB ID: | T3D2969 |
|---|---|
| Compound Name: | Rifampin |
| Derivative IUPAC Name: | (7S,11S,12R,13R,14S,15R,16R,17S,18S,21Z)-2,17,23,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-{[(4-methylpiperazin-1-yl)imino]methyl}-6-oxo-15-[(trimethylsilyl)oxy]-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,23,25(29),26-nonaen-13-yl acetate |
| Derivative SMILES: | CO[C@H]1/C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(N=C(O)/C(C)=C\C=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(C=NN1CCN(C)CC1)=C(O)C4=C3C2=O |
| Derivative InChIKey: | InChIKey=WWRQMDJYIOMPQN-XKSGNEFDSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_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 |
|---|---|
| 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: | C43H58N4O12 |
| Molecular Weight (Monoisotopic Mass): | 822.4051 Da |
| Derivative Type: | TMS_1_3 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CO[C@H]1/C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(N=C(O)/C(C)=C\C=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(C=NN1CCN(C)CC1)=C(O)C4=C3C2=O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 747 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available