| SpectraBase Compound ID | 9vWE8KLzqB5 |
|---|---|
| InChI | InChI=1S/C65H98NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56-58-65(68)74-63(62-73-75(69,70)72-60-59-66)61-71-64(67)57-55-53-51-49-47-45-43-41-39-37-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-25,27-28,30-31,33-34,36-38,41-44,47-50,63H,3-4,9-10,15-16,21-22,26,29,32,35,39-40,45-46,51-62,66H2,1-2H3,(H,69,70)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,28-27-,31-30-,34-33-,37-24-,38-36-,43-41-,44-42-,49-47-,50-48- |
| InChIKey | XWQBFMFUWCQJIQ-NGLPBVJUNA-N |
| Mol Weight | 1052.5 g/mol |
| Molecular Formula | C65H98NO8P |
| Exact Mass | 1051.703006 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 | 6yHN0RhnZHy |
|---|---|
| Name | PE 24:6_36:10 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1051.703006110 u |
| Formula | C65H98NO8P |
| InChI | InChI=1S/C65H98NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56-58-65(68)74-63(62-73-75(69,70)72-60-59-66)61-71-64(67)57-55-53-51-49-47-45-43-41-39-37-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-25,27-28,30-31,33-34,36-38,41-44,47-50,63H,3-4,9-10,15-16,21-22,26,29,32,35,39-40,45-46,51-62,66H2,1-2H3,(H,69,70)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,28-27-,31-30-,34-33-,37-24-,38-36-,43-41-,44-42-,49-47-,50-48- |
| InChIKey | XWQBFMFUWCQJIQ-NGLPBVJUNA-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/CCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\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 |