| SpectraBase Spectrum ID |
LcqVguLrv0p |
| Name |
PE O-18:2_13:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
657.473340525 u |
| Formula |
C36H68NO7P |
| InChI |
InChI=1S/C36H68NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-31-41-33-35(34-43-45(39,40)42-32-30-37)44-36(38)29-27-25-23-21-14-12-10-8-6-4-2/h8,10-11,13,16-17,35H,3-7,9,12,14-15,18-34,37H2,1-2H3,(H,39,40)/b10-8-,13-11-,17-16- |
| InChIKey |
LWGKPKHMPKGWHS-MHAZYDJINA-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 |
CCCCC\C=C/C\C=C/CCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
