| SpectraBase Spectrum ID |
1DLk78xfUfF |
| Name |
LNAPE 26:7/N-20:3 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
N-acyl-lysophosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
867.577805594 u |
| Formula |
C51H82NO8P |
| InChI |
InChI=1S/C51H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-44-51(55)58-47-49(53)48-60-61(56,57)59-46-45-52-50(54)43-41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22-23,25-26,30,32,36,38,49,53H,3-4,9-10,15-16,21,24,27-29,31,33-35,37,39-48H2,1-2H3,(H,52,54)(H,56,57)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,23-22-,26-25-,32-30-,38-36- |
| InChIKey |
ORQKSRNAWAWKCS-KYPWIMEBNA-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/CCCCCCCCCC(=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 |
