| SpectraBase Compound ID | CIvrJtXht8a |
|---|---|
| InChI | InChI=1S/C52H103O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-52(54)60-50(49-59-61(55,56)57)48-58-51(53)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h50H,3-49H2,1-2H3,(H2,55,56,57) |
| InChIKey | CRDGDDCNSVTMLK-UHFFFAOYNA-N |
| Mol Weight | 887.4 g/mol |
| Molecular Formula | C52H103O8P |
| Exact Mass | 886.739057 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | HwQ81VQr8oS |
|---|---|
| Name | PA 24:0_25:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidic acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 886.739057267 u |
| Formula | C52H103O8P |
| InChI | InChI=1S/C52H103O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-52(54)60-50(49-59-61(55,56)57)48-58-51(53)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h50H,3-49H2,1-2H3,(H2,55,56,57) |
| InChIKey | CRDGDDCNSVTMLK-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 | CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(O)(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |