| SpectraBase Compound ID | 6k4GRShF1uq |
|---|---|
| InChI | InChI=1S/C27H51O8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27(29)35-25(24-34-36(30,31)32)23-33-26(28)21-4-2/h11-12,25H,3-10,13-24H2,1-2H3,(H2,30,31,32)/b12-11- |
| InChIKey | WBVQDCSRPYDARF-QXMHVHEDNA-N |
| Mol Weight | 534.7 g/mol |
| Molecular Formula | C27H51O8P |
| Exact Mass | 534.332156 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | C6cMfofCrY9 |
|---|---|
| Name | PA 4:0_20:1 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidic acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 534.332155592 u |
| Formula | C27H51O8P |
| InChI | InChI=1S/C27H51O8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27(29)35-25(24-34-36(30,31)32)23-33-26(28)21-4-2/h11-12,25H,3-10,13-24H2,1-2H3,(H2,30,31,32)/b12-11- |
| InChIKey | WBVQDCSRPYDARF-QXMHVHEDNA-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 | CCCCCCCC\C=C/CCCCCCCCCC(=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 |