Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive (CDB002992)
Spectrum Details
CDB ID: | CDB002992 |
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Compound Name: | PS(16:0/18:3(6Z,9Z,12Z)) |
Derivative IUPAC Name: | (2S)-3-({[(2R)-3-(hexadecanoyloxy)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-[(trimethylsilyl)amino]propanoic acid |
Derivative SMILES: | CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N[Si](C)(C)C)C(=O)O |
Derivative InChIKey: | InChIKey=YMOWORILSIQPLJ-PXDUSZSASA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 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: | C40H72NO10P |
Molecular Weight (Monoisotopic Mass): | 757.4894 Da |
Derivative Type: | TMS_1_3 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N[Si](C)(C)C)C(=O)O)
Documentation
Document Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 753 Bytes |
mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available