| SpectraBase Compound ID | 8uXArcvnIXv |
|---|---|
| InChI | InChI=1S/C53H92NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-45-52(55)59-49-51(50-61-63(57,58)60-48-47-54)62-53(56)46-44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23,27,30,34,36,40,42,51H,3-5,7,9-11,13,15-17,19,22,24-26,28-29,31-33,35,37-39,41,43-50,54H2,1-2H3,(H,57,58)/b8-6-,14-12-,20-18-,23-21-,30-27-,36-34-,42-40- |
| InChIKey | IYAQULJHLBWBST-RRXPIQQDNA-N |
| Mol Weight | 902.3 g/mol |
| Molecular Formula | C53H92NO8P |
| Exact Mass | 901.656056 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 304PCHUbmc4 |
|---|---|
| Name | PE 26:1_22:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 901.656055916 u |
| Formula | C53H92NO8P |
| InChI | InChI=1S/C53H92NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-45-52(55)59-49-51(50-61-63(57,58)60-48-47-54)62-53(56)46-44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23,27,30,34,36,40,42,51H,3-5,7,9-11,13,15-17,19,22,24-26,28-29,31-33,35,37-39,41,43-50,54H2,1-2H3,(H,57,58)/b8-6-,14-12-,20-18-,23-21-,30-27-,36-34-,42-40- |
| InChIKey | IYAQULJHLBWBST-RRXPIQQDNA-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 | CCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OCC(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 |