| SpectraBase Compound ID | 5lqWtN5sq3a |
|---|---|
| InChI | InChI=1S/C53H94NO7P/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/h6,8,12,14,18,20-21,23,28,30,34,36,40,42,52H,3-5,7,9-11,13,15-17,19,22,24-27,29,31-33,35,37-39,41,43-51,54H2,1-2H3,(H,56,57)/b8-6-,14-12-,20-18-,23-21-,30-28-,36-34-,42-40- |
| InChIKey | QTKQNCAGLNSDGC-QTJYWCLVNA-N |
| Mol Weight | 888.3 g/mol |
| Molecular Formula | C53H94NO7P |
| Exact Mass | 887.676791 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | K61uKxJ8UkY |
|---|---|
| Name | PE O-26:1_22:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Ether-linked phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 887.676791362 u |
| Formula | C53H94NO7P |
| InChI | InChI=1S/C53H94NO7P/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/h6,8,12,14,18,20-21,23,28,30,34,36,40,42,52H,3-5,7,9-11,13,15-17,19,22,24-27,29,31-33,35,37-39,41,43-51,54H2,1-2H3,(H,56,57)/b8-6-,14-12-,20-18-,23-21-,30-28-,36-34-,42-40- |
| InChIKey | QTKQNCAGLNSDGC-QTJYWCLVNA-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 | CCCCCCCCCC\C=C/CCCCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |