| SpectraBase Compound ID | GrP0AgwWb6x |
|---|---|
| InChI | InChI=1S/C25H49O8P/c1-3-5-7-9-10-11-12-13-14-16-18-20-25(27)33-23(22-32-34(28,29)30)21-31-24(26)19-17-15-8-6-4-2/h23H,3-22H2,1-2H3,(H2,28,29,30) |
| InChIKey | FXSMFGRXJAZPDW-UHFFFAOYNA-N |
| Mol Weight | 508.6 g/mol |
| Molecular Formula | C25H49O8P |
| Exact Mass | 508.316506 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3tp2eqiHHVI |
|---|---|
| Name | PA 8:0_14:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidic acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 508.316505528 u |
| Formula | C25H49O8P |
| InChI | InChI=1S/C25H49O8P/c1-3-5-7-9-10-11-12-13-14-16-18-20-25(27)33-23(22-32-34(28,29)30)21-31-24(26)19-17-15-8-6-4-2/h23H,3-22H2,1-2H3,(H2,28,29,30) |
| InChIKey | FXSMFGRXJAZPDW-UHFFFAOYNA-N |
| Ion Polarity | N |
| 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 | CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(O)(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |