Predicted GC-MS Spectrum - GC-MS (TBDMS_1_5) - 70eV, Positive (MMDBc0057094)
Spectrum Details
| MiMe ID: | MMDBc0057094 |
|---|---|
| Compound Name: | Lipoteichoic acid |
| Derivative IUPAC Name: | 1-{[4-({5-[(tert-butyldimethylsilyl)amino]-3-acetamido-4-hydroxy-6-methyloxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(heptanoyloxy)propan-2-yl pentadec-7-enoate |
| Derivative SMILES: | CCCCCCCC=CCCCCCC(=O)OC(COC(=O)CCCCCC)COC1OC(CO)C(O)C(OC2OC(C)C(N[Si](C)(C)C(C)(C)C)C(O)C2NC(C)=O)C1O |
| Derivative InChIKey: | InChIKey=ZLWCIJOOEBHWFS-UHFFFAOYNA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_5) - 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: | C39H70N2O13 |
| Molecular Weight (Monoisotopic Mass): | 774.4878 Da |
| Derivative Type: | TBDMS_1_5 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CCCCCCCC=CCCCCCC(=O)OC(COC(=O)CCCCCC)COC1OC(CO)C(O)C(OC2OC(C)C(N[Si](C)(C)C(C)(C)C)C(O)C2NC(C)=O)C1O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 764 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available