SpectraBase Compound ID | LXcXoxQcosQ |
---|---|
InChI | InChI=1S/C34H66NO10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-33(37)45-31(27-42-30(2)36)28-43-46(40,41)44-29-32(35)34(38)39/h31-32H,3-29,35H2,1-2H3,(H,38,39)(H,40,41) |
InChIKey | KNKRDQDSINYIMP-UHFFFAOYNA-N |
Mol Weight | 679.9 g/mol |
Molecular Formula | C34H66NO10P |
Exact Mass | 679.442434 g/mol |
SpectraBase Spectrum ID | EBYpR60tmZk |
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Name | PS 2:0_26:0 |
Classification | Glycerophospholipids [GP] |
Comments | Phosphatidylserine |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 679.442434317 u |
Formula | C34H66NO10P |
InChI | InChI=1S/C34H66NO10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-33(37)45-31(27-42-30(2)36)28-43-46(40,41)44-29-32(35)34(38)39/h31-32H,3-29,35H2,1-2H3,(H,38,39)(H,40,41) |
InChIKey | KNKRDQDSINYIMP-UHFFFAOYNA-N |
Ion Polarity | P |
Literature Reference | Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
Literature Reference DOI | https://doi.org/10.1038/s41587-020-0531-2 |
Precursor Ion | [M+H]+ |
SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COP(O)(=O)OCC(N)C(O)=O |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |