| SpectraBase Spectrum ID |
8jQafXhs4HO |
| Name |
LNAPE 20:3/N-21:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
N-acyl-lysophosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
809.593455659 u |
| Formula |
C46H84NO8P |
| InChI |
InChI=1S/C46H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-45(49)47-40-41-54-56(51,52)55-43-44(48)42-53-46(50)39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18-21,44,48H,3-5,7,9-11,13,15-17,22-43H2,1-2H3,(H,47,49)(H,51,52)/b8-6-,14-12-,20-18-,21-19- |
| InChIKey |
ZUESQWNRWDUXNU-RSCSKNAVNA-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 |
CCCCCCCCC\C=C/CCCCCCCCCC(=O)NCCOP(O)(=O)OCC(O)COC(=O)CCCCCCCCC\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 |
