| SpectraBase Compound ID | AVAaiwPIQPB |
|---|---|
| InChI | InChI=1S/C21H41O8P/c1-3-5-7-9-11-13-15-20(22)27-17-19(18-28-30(24,25)26)29-21(23)16-14-12-10-8-6-4-2/h19H,3-18H2,1-2H3,(H2,24,25,26) |
| InChIKey | AZNRRUXZATUWCK-UHFFFAOYNA-N |
| Mol Weight | 452.5 g/mol |
| Molecular Formula | C21H41O8P |
| Exact Mass | 452.253905 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2bSHxPdAeIr |
|---|---|
| Name | PA 9:0_9:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidic acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 452.253905270 u |
| Formula | C21H41O8P |
| InChI | InChI=1S/C21H41O8P/c1-3-5-7-9-11-13-15-20(22)27-17-19(18-28-30(24,25)26)29-21(23)16-14-12-10-8-6-4-2/h19H,3-18H2,1-2H3,(H2,24,25,26) |
| InChIKey | AZNRRUXZATUWCK-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 | CCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |