| SpectraBase Compound ID | 78k2AxQRXBG |
|---|---|
| InChI | InChI=1S/C63H98NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56-63(66)72-61(60-71-73(67,68)70-58-57-64)59-69-62(65)55-53-51-49-47-45-43-41-39-37-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-24,26-27,29-30,32-33,35-37,39-40,42-43,45,61H,3-4,9-10,15-16,21-22,25,28,31,34,38,41,44,46-60,64H2,1-2H3,(H,67,68)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-23-,27-26-,30-29-,33-32-,36-35-,39-37-,42-40-,45-43- |
| InChIKey | WOSDIJFYZJRYOU-FWDIGXHKNA-N |
| Mol Weight | 1028.4 g/mol |
| Molecular Formula | C63H98NO8P |
| Exact Mass | 1027.703006 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | HyHlnbLOJgF |
|---|---|
| Name | PE 22:5_36:9 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1027.703006110 u |
| Formula | C63H98NO8P |
| InChI | InChI=1S/C63H98NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56-63(66)72-61(60-71-73(67,68)70-58-57-64)59-69-62(65)55-53-51-49-47-45-43-41-39-37-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-24,26-27,29-30,32-33,35-37,39-40,42-43,45,61H,3-4,9-10,15-16,21-22,25,28,31,34,38,41,44,46-60,64H2,1-2H3,(H,67,68)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-23-,27-26-,30-29-,33-32-,36-35-,39-37-,42-40-,45-43- |
| InChIKey | WOSDIJFYZJRYOU-FWDIGXHKNA-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/CCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\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 |