Predicted GC-MS Spectrum - GC-MS (TBDMS_2_6) - 70eV, Positive (MMDBc0030077)
Spectrum Details
| MiMe ID: | MMDBc0030077 |
|---|---|
| Compound Name: | Lipoyl-AMP |
| Derivative IUPAC Name: | {[(2R,3S,4R,5R)-5-{6-[(tert-butyldimethylsilyl)amino]-9H-purin-9-yl}-3,4-dihydroxyoxolan-2-yl]methoxy}[(tert-butyldimethylsilyl)oxy]phosphoryl 5-(1,2-dithiolan-3-yl)pentanoate |
| Derivative SMILES: | CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(OC(=O)CCCCC2CCSS2)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O |
| Derivative InChIKey: | InChIKey=BZIOPUJQKCXPRB-PNILTULVSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_2_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: | C18H26N5O8PS2 |
| Molecular Weight (Monoisotopic Mass): | 535.096 Da |
| Derivative Type: | TBDMS_2_6 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(OC(=O)CCCCC2CCSS2)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 749 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available