| SpectraBase Compound ID | 8PCdKgb9f0S |
|---|---|
| InChI | InChI=1S/C32H63O8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-32(34)40-30(29-39-41(35,36)37)28-38-31(33)26-6-4-2/h30H,3-29H2,1-2H3,(H2,35,36,37) |
| InChIKey | SNXALTPRSOQLPU-UHFFFAOYNA-N |
| Mol Weight | 606.8 g/mol |
| Molecular Formula | C32H63O8P |
| Exact Mass | 606.426056 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 3mAnDCV1Fz9 |
|---|---|
| Name | PA 5:0_24:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidic acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 606.426055979 u |
| Formula | C32H63O8P |
| InChI | InChI=1S/C32H63O8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-32(34)40-30(29-39-41(35,36)37)28-38-31(33)26-6-4-2/h30H,3-29H2,1-2H3,(H2,35,36,37) |
| InChIKey | SNXALTPRSOQLPU-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 | CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCC)COP(O)(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |