| SpectraBase Compound ID | 6J0JvngBmYw |
|---|---|
| InChI | InChI=1S/C69H106NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-54-56-58-60-62-69(72)78-67(66-77-79(73,74)76-64-63-70)65-75-68(71)61-59-57-55-53-51-49-47-45-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22-23,25-26,28-29,31-32,34-35,37-38,40-41,43-44,47-50,67H,3-4,9-10,15-16,21,24,27,30,33,36,39,42,45-46,51-66,70H2,1-2H3,(H,73,74)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,23-22-,26-25-,29-28-,32-31-,35-34-,38-37-,41-40-,44-43-,49-47-,50-48- |
| InChIKey | YPVIWMPIHBCKAR-FYTRBBAUNA-N |
| Mol Weight | 1108.6 g/mol |
| Molecular Formula | C69H106NO8P |
| Exact Mass | 1107.765606 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | All77gHz2Bi |
|---|---|
| Name | PE 20:4_44:12 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1107.765606367 u |
| Formula | C69H106NO8P |
| InChI | InChI=1S/C69H106NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-54-56-58-60-62-69(72)78-67(66-77-79(73,74)76-64-63-70)65-75-68(71)61-59-57-55-53-51-49-47-45-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22-23,25-26,28-29,31-32,34-35,37-38,40-41,43-44,47-50,67H,3-4,9-10,15-16,21,24,27,30,33,36,39,42,45-46,51-66,70H2,1-2H3,(H,73,74)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,23-22-,26-25-,29-28-,32-31-,35-34-,38-37-,41-40-,44-43-,49-47-,50-48- |
| InChIKey | YPVIWMPIHBCKAR-FYTRBBAUNA-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/CCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCC\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/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |