| SpectraBase Spectrum ID |
1RQuXPhwdqf |
| Name |
PE O-20:1_2:0 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
535.363790074 u |
| Formula |
C27H54NO7P |
| InChI |
InChI=1S/C27H54NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-24-27(35-26(2)29)25-34-36(30,31)33-23-21-28/h10-11,27H,3-9,12-25,28H2,1-2H3,(H,30,31)/b11-10- |
| InChIKey |
ZDVVWKGFIIHXJG-KHPPLWFENA-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 |
CCCCCCCC\C=C/CCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(C)=O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
