| SpectraBase Compound ID | 34UvOBuqkpg |
|---|---|
| InChI | InChI=1S/C55H90NO8P/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/h5-8,11-14,17-20,23-24,29,32,36,38,42,44,53H,3-4,9-10,15-16,21-22,25-28,30-31,33-35,37,39-41,43,45-52,56H2,1-2H3,(H,59,60)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-23-,32-29-,38-36-,44-42- |
| InChIKey | UNKIMNZSYDZWPE-CXLBSDKINA-N |
| Mol Weight | 924.3 g/mol |
| Molecular Formula | C55H90NO8P |
| Exact Mass | 923.640406 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 5gkIHnqiDiM |
|---|---|
| Name | PE 28:4_22:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 923.640405852 u |
| Formula | C55H90NO8P |
| InChI | InChI=1S/C55H90NO8P/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/h5-8,11-14,17-20,23-24,29,32,36,38,42,44,53H,3-4,9-10,15-16,21-22,25-28,30-31,33-35,37,39-41,43,45-52,56H2,1-2H3,(H,59,60)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-23-,32-29-,38-36-,44-42- |
| InChIKey | UNKIMNZSYDZWPE-CXLBSDKINA-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 | CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC(=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 |