| SpectraBase Compound ID | BZy2Wq8KDy1 |
|---|---|
| InChI | InChI=1S/C55H98NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-31-33-35-37-39-41-43-45-47-54(57)61-51-53(52-63-65(59,60)62-50-49-56)64-55(58)48-46-44-42-40-38-36-34-32-29-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,29,32,36,38,42,44,53H,3-5,7,9-11,13,15-17,19,21-28,30-31,33-35,37,39-41,43,45-52,56H2,1-2H3,(H,59,60)/b8-6-,14-12-,20-18-,32-29-,38-36-,44-42- |
| InChIKey | IZARUXASOQLJRY-UZORFYQANA-N |
| Mol Weight | 932.4 g/mol |
| Molecular Formula | C55H98NO8P |
| Exact Mass | 931.703006 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 45cszjecCf7 |
|---|---|
| Name | PE 28:0_22:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 931.703006110 u |
| Formula | C55H98NO8P |
| InChI | InChI=1S/C55H98NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-31-33-35-37-39-41-43-45-47-54(57)61-51-53(52-63-65(59,60)62-50-49-56)64-55(58)48-46-44-42-40-38-36-34-32-29-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,29,32,36,38,42,44,53H,3-5,7,9-11,13,15-17,19,21-28,30-31,33-35,37,39-41,43,45-52,56H2,1-2H3,(H,59,60)/b8-6-,14-12-,20-18-,32-29-,38-36-,44-42- |
| InChIKey | IZARUXASOQLJRY-UZORFYQANA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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 |