| SpectraBase Spectrum ID |
KadhcW8JzyE |
| Name |
PE O-17:0_18:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
715.551590847 u |
| Formula |
C40H78NO7P |
| InChI |
InChI=1S/C40H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(42)48-39(38-47-49(43,44)46-36-34-41)37-45-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,39H,3-10,12,14-16,18,20-38,41H2,1-2H3,(H,43,44)/b13-11-,19-17- |
| InChIKey |
WMKNLLWAZFHQIS-OHNCOSGTNA-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 |
CCCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
