| SpectraBase Compound ID | FjNl6Xw4Sot |
|---|---|
| InChI | InChI=1S/C23H45O8P/c1-3-5-7-9-10-11-12-14-16-18-23(25)31-21(20-30-32(26,27)28)19-29-22(24)17-15-13-8-6-4-2/h21H,3-20H2,1-2H3,(H2,26,27,28) |
| InChIKey | WQQVHVPHCZDELC-UHFFFAOYNA-N |
| Mol Weight | 480.6 g/mol |
| Molecular Formula | C23H45O8P |
| Exact Mass | 480.285205 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | EroPhZe5Ut9 |
|---|---|
| Name | PA 8:0_12:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidic acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 480.285205399 u |
| Formula | C23H45O8P |
| InChI | InChI=1S/C23H45O8P/c1-3-5-7-9-10-11-12-14-16-18-23(25)31-21(20-30-32(26,27)28)19-29-22(24)17-15-13-8-6-4-2/h21H,3-20H2,1-2H3,(H2,26,27,28) |
| InChIKey | WQQVHVPHCZDELC-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 | CCCCCCCCCCCC(=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 |