| SpectraBase Compound ID | 9qAfnBSZnxv |
|---|---|
| InChI | InChI=1S/C53H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-45-48-58-50-52(51-60-62(56,57)59-49-47-54)61-53(55)46-44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-24,26-28,30-31,33-34,36-37,39-40,42,52H,3-4,9-10,15-16,21-22,25,29,32,35,38,41,43-51,54H2,1-2H3,(H,56,57)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-23-,27-26-,30-28-,33-31-,36-34-,39-37-,42-40- |
| InChIKey | AUQOSSFWJDFKSM-WRJHQUNMNA-N |
| Mol Weight | 876.2 g/mol |
| Molecular Formula | C53H82NO7P |
| Exact Mass | 875.582891 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3hXhDHQYVaY |
|---|---|
| Name | PE O-26:7_22:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Ether-linked phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 875.582890975 u |
| Formula | C53H82NO7P |
| InChI | InChI=1S/C53H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-45-48-58-50-52(51-60-62(56,57)59-49-47-54)61-53(55)46-44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-24,26-28,30-31,33-34,36-37,39-40,42,52H,3-4,9-10,15-16,21-22,25,29,32,35,38,41,43-51,54H2,1-2H3,(H,56,57)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-23-,27-26-,30-28-,33-31-,36-34-,39-37-,42-40- |
| InChIKey | AUQOSSFWJDFKSM-WRJHQUNMNA-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 | CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC(COCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCCN |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |