SpectraBase Compound ID | 4rKuoSeHrga |
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InChI | InChI=1S/C52H90NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-45-52(56)59-48-50(54)49-61-62(57,58)60-47-46-53-51(55)44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,26-27,31,33,37,39,50,54H,3-4,6,8-10,12,14-16,18,20-22,25,28-30,32,34-36,38,40-49H2,1-2H3,(H,53,55)(H,57,58)/b7-5-,13-11-,19-17-,24-23-,27-26-,33-31-,39-37- |
InChIKey | DRODBPOACAUQEF-RTKCCWPRNA-N |
Mol Weight | 888.3 g/mol |
Molecular Formula | C52H90NO8P |
Exact Mass | 887.640406 g/mol |
SpectraBase Spectrum ID | JhJSddsvCAk |
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Name | LNAPE 26:7/N-21:0 |
Classification | Glycerophospholipids [GP] |
Comments | N-acyl-lysophosphatidylethanolamine |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 887.640405852 u |
Formula | C52H90NO8P |
InChI | InChI=1S/C52H90NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-45-52(56)59-48-50(54)49-61-62(57,58)60-47-46-53-51(55)44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,26-27,31,33,37,39,50,54H,3-4,6,8-10,12,14-16,18,20-22,25,28-30,32,34-36,38,40-49H2,1-2H3,(H,53,55)(H,57,58)/b7-5-,13-11-,19-17-,24-23-,27-26-,33-31-,39-37- |
InChIKey | DRODBPOACAUQEF-RTKCCWPRNA-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 | CCCCCCCCCCCCCCCCCCCCC(=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 |