| SpectraBase Spectrum ID |
JxGJ317Qr4H |
| Name |
PE O-22:5_16:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
743.488990589 u |
| Formula |
C43H70NO7P |
| InChI |
InChI=1S/C43H70NO7P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-21,23-26,30,32,42H,3-4,9-10,15-16,19,22,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b7-5-,8-6-,13-11-,14-12-,18-17-,21-20-,25-23-,26-24-,32-30- |
| InChIKey |
CERCJMDGVFPMBR-HKGYJKGTNA-N |
| Ion Polarity |
P |
| 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/C\C=C/CCC(=O)OC(COCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCCN |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
