| SpectraBase Compound ID | Nx3hS8WOi0 |
|---|---|
| InChI | InChI=1S/C26H54NO7P/c1-3-5-7-9-11-12-13-14-15-17-19-26(28)34-25(24-33-35(29,30)32-22-20-27)23-31-21-18-16-10-8-6-4-2/h25H,3-24,27H2,1-2H3,(H,29,30) |
| InChIKey | JVBAATOAKDVTLG-UHFFFAOYNA-N |
| Mol Weight | 523.7 g/mol |
| Molecular Formula | C26H54NO7P |
| Exact Mass | 523.36379 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GLIiQ5STwx2 |
|---|---|
| Name | PE O-8:0_13:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Ether-linked phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 523.363790074 u |
| Formula | C26H54NO7P |
| InChI | InChI=1S/C26H54NO7P/c1-3-5-7-9-11-12-13-14-15-17-19-26(28)34-25(24-33-35(29,30)32-22-20-27)23-31-21-18-16-10-8-6-4-2/h25H,3-24,27H2,1-2H3,(H,29,30) |
| InChIKey | JVBAATOAKDVTLG-UHFFFAOYNA-N |
| Ion Polarity | P |
| 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 | CCCCCCCCCCCCC(=O)OC(COCCCCCCCC)COP(O)(=O)OCCN |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |