Predicted GC-MS Spectrum - GC-MS (TBDMS_1_5) - 70eV, Positive (CDB005204)
Spectrum Details
CDB ID: | CDB005204 |
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Compound Name: | Inositol 1,3,4,5,6-pentakisphosphate |
Derivative IUPAC Name: | {[(1S,2S,3R,4R,5S,6R)-2-({[(tert-butyldimethylsilyl)oxy](hydroxy)phosphoryl}oxy)-4-hydroxy-3,5,6-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid |
Derivative SMILES: | CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O |
Derivative InChIKey: | InChIKey=RARJXPUXZJNAPO-AKKLPLMASA-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 |
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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: | C6H17O21P5 |
Molecular Weight (Monoisotopic Mass): | 579.895 Da |
Derivative Type: | TBDMS_1_5 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O)
Documentation
Document Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 743 Bytes |
mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available