| SpectraBase Compound ID | a3ts29aQF6 |
|---|---|
| InChI | InChI=1S/C49H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-48(52)50-43-44-57-59(54,55)58-46-47(51)45-56-49(53)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22-23,26-28,30-31,33-34,36-37,39,47,51H,3-4,6,8-10,15-16,21,24-25,29,32,35,38,40-46H2,1-2H3,(H,50,52)(H,54,55)/b7-5-,13-11-,14-12-,19-17-,20-18-,23-22-,27-26-,30-28-,33-31-,36-34-,39-37- |
| InChIKey | OOIDXVXGUBZFHS-YSYPEZRVNA-N |
| Mol Weight | 838.1 g/mol |
| Molecular Formula | C49H76NO8P |
| Exact Mass | 837.530855 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5cfi3Os6FVJ |
|---|---|
| Name | LNAPE 20:4/N-24:7 |
| Classification | Glycerophospholipids [GP] |
| Comments | N-acyl-lysophosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 837.530855401 u |
| Formula | C49H76NO8P |
| InChI | InChI=1S/C49H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-48(52)50-43-44-57-59(54,55)58-46-47(51)45-56-49(53)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22-23,26-28,30-31,33-34,36-37,39,47,51H,3-4,6,8-10,15-16,21,24-25,29,32,35,38,40-46H2,1-2H3,(H,50,52)(H,54,55)/b7-5-,13-11-,14-12-,19-17-,20-18-,23-22-,27-26-,30-28-,33-31-,36-34-,39-37- |
| InChIKey | OOIDXVXGUBZFHS-YSYPEZRVNA-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 | CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(O)COP(O)(=O)OCCNC(=O)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 |