| SpectraBase Compound ID | Dr7SGg6r6v1 |
|---|---|
| InChI | InChI=1S/C33H63O8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-33(35)41-31(30-40-42(36,37)38)29-39-32(34)27-4-2/h13-14,31H,3-12,15-30H2,1-2H3,(H2,36,37,38)/b14-13- |
| InChIKey | IYOKLIVEKCYMOL-YPKPFQOONA-N |
| Mol Weight | 618.8 g/mol |
| Molecular Formula | C33H63O8P |
| Exact Mass | 618.426056 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LgRMttPpoEe |
|---|---|
| Name | PA 4:0_26:1 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidic acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 618.426055979 u |
| Formula | C33H63O8P |
| InChI | InChI=1S/C33H63O8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-33(35)41-31(30-40-42(36,37)38)29-39-32(34)27-4-2/h13-14,31H,3-12,15-30H2,1-2H3,(H2,36,37,38)/b14-13- |
| InChIKey | IYOKLIVEKCYMOL-YPKPFQOONA-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 | CCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=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 |