| SpectraBase Compound ID | JSMI5x0TyJ1 |
|---|---|
| InChI | InChI=1S/C31H59O8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-31(33)39-29(28-38-40(34,35)36)27-37-30(32)25-4-2/h13-14,29H,3-12,15-28H2,1-2H3,(H2,34,35,36)/b14-13- |
| InChIKey | SZZAEPXNDRDVJM-YPKPFQOONA-N |
| Mol Weight | 590.8 g/mol |
| Molecular Formula | C31H59O8P |
| Exact Mass | 590.394756 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6M9X2tGCke1 |
|---|---|
| Name | PA 4:0_24:1 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidic acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 590.394755850 u |
| Formula | C31H59O8P |
| InChI | InChI=1S/C31H59O8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-31(33)39-29(28-38-40(34,35)36)27-37-30(32)25-4-2/h13-14,29H,3-12,15-28H2,1-2H3,(H2,34,35,36)/b14-13- |
| InChIKey | SZZAEPXNDRDVJM-YPKPFQOONA-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 | CCCCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC(COC(=O)CCC)COP(O)(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |