| SpectraBase Compound ID | C8TJNK5374S |
|---|---|
| InChI | InChI=1S/C21H44NO7P/c1-3-5-6-7-8-9-10-11-12-13-14-16-26-18-20(29-21(23)4-2)19-28-30(24,25)27-17-15-22/h20H,3-19,22H2,1-2H3,(H,24,25) |
| InChIKey | AKUIYXCDFHPTGS-UHFFFAOYNA-N |
| Mol Weight | 453.6 g/mol |
| Molecular Formula | C21H44NO7P |
| Exact Mass | 453.28554 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | J5Mk7EMS25A |
|---|---|
| Name | PE O-13:0_3:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Ether-linked phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 453.285539752 u |
| Formula | C21H44NO7P |
| InChI | InChI=1S/C21H44NO7P/c1-3-5-6-7-8-9-10-11-12-13-14-16-26-18-20(29-21(23)4-2)19-28-30(24,25)27-17-15-22/h20H,3-19,22H2,1-2H3,(H,24,25) |
| InChIKey | AKUIYXCDFHPTGS-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 | CCCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |