Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive (MMDBc0047789)
Spectrum Details
MiMe ID: | MMDBc0047789 |
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Compound Name: | Phosphatidylinositol-3,4,5-trisphosphate |
Derivative IUPAC Name: | {[(1S,2S,3R,4S,5R,6R)-3-({[2,2-bis(acetyloxy)ethoxy][(trimethylsilyl)oxy]phosphoryl}oxy)-2-hydroxy-5,6-bis(phosphonooxy)-4-[(trimethylsilyl)oxy]cyclohexyl]oxy}phosphonic acid |
Derivative SMILES: | CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C)OC(C)=O |
Derivative InChIKey: | InChIKey=CSDHVXKHTUBPBD-GXYBDEFISA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_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 |
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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: | C12H24O22P4 |
Molecular Weight (Monoisotopic Mass): | 643.971 Da |
Derivative Type: | TMS_2_6 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C)OC(C)=O)
Documentation
Document Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 752 Bytes |
mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available