| SpectraBase Compound ID | KsmEz4LjBtS |
|---|---|
| InChI | InChI=1S/C12H23O8P/c1-3-5-6-7-12(14)20-10(8-18-11(13)4-2)9-19-21(15,16)17/h10H,3-9H2,1-2H3,(H2,15,16,17) |
| InChIKey | WQKUHQLBPCUCED-UHFFFAOYNA-N |
| Mol Weight | 326.28 g/mol |
| Molecular Formula | C12H23O8P |
| Exact Mass | 326.113055 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | EVRAUyasRKn |
|---|---|
| Name | PA 3:0_6:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidic acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 326.113054691 u |
| Formula | C12H23O8P |
| InChI | InChI=1S/C12H23O8P/c1-3-5-6-7-12(14)20-10(8-18-11(13)4-2)9-19-21(15,16)17/h10H,3-9H2,1-2H3,(H2,15,16,17) |
| InChIKey | WQKUHQLBPCUCED-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 | CCCCCC(=O)OC(COC(=O)CC)COP(O)(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |