| SpectraBase Compound ID | 8HLpwqNNAVp |
|---|---|
| InChI | InChI=1S/C43H85O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-14-12-10-8-6-4-2/h41H,3-40H2,1-2H3,(H2,46,47,48) |
| InChIKey | PURNQERJKWNOEJ-UHFFFAOYNA-N |
| Mol Weight | 761.1 g/mol |
| Molecular Formula | C43H85O8P |
| Exact Mass | 760.598207 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5k0xBnKiykA |
|---|---|
| Name | PA 13:0_27:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidic acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 760.598206687 u |
| Formula | C43H85O8P |
| InChI | InChI=1S/C43H85O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-14-12-10-8-6-4-2/h41H,3-40H2,1-2H3,(H2,46,47,48) |
| InChIKey | PURNQERJKWNOEJ-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(O)(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |