| SpectraBase Spectrum ID |
puWuazLYro |
| Name |
LNAPE 22:3/N-26:5 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
N-acyl-lysophosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
899.640405852 u |
| Formula |
C53H90NO8P |
| InChI |
InChI=1S/C53H90NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-45-52(56)54-47-48-61-63(58,59)62-50-51(55)49-60-53(57)46-44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-24,26-28,30,51,55H,3-4,6,8-10,15-16,21-22,25,29,31-50H2,1-2H3,(H,54,56)(H,58,59)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-23-,28-26-,30-27- |
| InChIKey |
MTHIULNLXKYGJV-SHBSFFRTNA-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/CCCCCCCCC(=O)OCC(O)COP(O)(=O)OCCNC(=O)CCCCCCCCC\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 |
