| SpectraBase Compound ID | KtvlJVApXwS |
|---|---|
| InChI | InChI=1S/C21H40NO10P/c1-3-5-6-7-8-9-10-11-12-13-20(24)32-17(14-29-19(23)4-2)15-30-33(27,28)31-16-18(22)21(25)26/h17-18H,3-16,22H2,1-2H3,(H,25,26)(H,27,28) |
| InChIKey | REENIHYCMPMXQC-UHFFFAOYNA-N |
| Mol Weight | 497.5 g/mol |
| Molecular Formula | C21H40NO10P |
| Exact Mass | 497.238983 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GCtc63kC43c |
|---|---|
| Name | PS 3:0_12:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylserine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 497.238983480 u |
| Formula | C21H40NO10P |
| InChI | InChI=1S/C21H40NO10P/c1-3-5-6-7-8-9-10-11-12-13-20(24)32-17(14-29-19(23)4-2)15-30-33(27,28)31-16-18(22)21(25)26/h17-18H,3-16,22H2,1-2H3,(H,25,26)(H,27,28) |
| InChIKey | REENIHYCMPMXQC-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 | CCCCCCCCCCCC(=O)OC(COC(=O)CC)COP(O)(=O)OCC(N)C(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |