Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive (MMDBc0018197)
Spectrum Details
| MiMe ID: | MMDBc0018197 |
|---|---|
| Compound Name: | Apo-heterobactin S2 |
| Derivative IUPAC Name: | (2R)-5-[({[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}methanimidoyl)amino]-2-{[hydroxy({2-hydroxy-4-methanesulfonyl-3-[(trimethylsilyl)oxy]phenyl})methylidene]amino}-N-({[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}methyl)pentanimidic acid |
| Derivative SMILES: | C[Si](C)(C)OC1=C(S(C)(=O)=O)C=CC(C(O)=N[C@H](CCCNC(=N)N=C(O)C2=CC=CC(O)=C2O)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)=C1O |
| Derivative InChIKey: | InChIKey=UEAGLYWJRONRLP-UXHICEINSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 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: | C28H35N7O12S |
| Molecular Weight (Monoisotopic Mass): | 693.2064 Da |
| Derivative Type: | TMS_1_6 |
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
| Document Description | Download | File Size |
|---|---|---|
| Generated list of m/z values for the spectrum (TSV) | Download file | 777 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References