| SpectraBase Compound ID | 4dzBJ7t85Mg |
|---|---|
| InChI | InChI=1S/C54H94NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-31-33-35-37-39-41-43-45-47-54(58)61-50-52(56)51-63-64(59,60)62-49-48-55-53(57)46-44-42-40-38-36-34-32-30-28-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,27,29,33,35,39,41,52,56H,3-4,6,8-10,12,14-16,18,20-22,24,26,28,30-32,34,36-38,40,42-51H2,1-2H3,(H,55,57)(H,59,60)/b7-5-,13-11-,19-17-,25-23-,29-27-,35-33-,41-39- |
| InChIKey | MRMCMMCPTIKCTB-IPKNYQGQNA-N |
| Mol Weight | 916.3 g/mol |
| Molecular Formula | C54H94NO8P |
| Exact Mass | 915.671706 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JK8yFtNuiZ6 |
|---|---|
| Name | LNAPE 26:7/N-23:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | N-acyl-lysophosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 915.671705981 u |
| Formula | C54H94NO8P |
| InChI | InChI=1S/C54H94NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-31-33-35-37-39-41-43-45-47-54(58)61-50-52(56)51-63-64(59,60)62-49-48-55-53(57)46-44-42-40-38-36-34-32-30-28-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,27,29,33,35,39,41,52,56H,3-4,6,8-10,12,14-16,18,20-22,24,26,28,30-32,34,36-38,40,42-51H2,1-2H3,(H,55,57)(H,59,60)/b7-5-,13-11-,19-17-,25-23-,29-27-,35-33-,41-39- |
| InChIKey | MRMCMMCPTIKCTB-IPKNYQGQNA-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 | CCCCCCCCCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OCC(O)COC(=O)CCC\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 |