| SpectraBase Spectrum ID |
IlHPTCm0GKp |
| Name |
PE O-18:1_20:3;4O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked oxidized phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
817.546899387 u |
| Formula |
C43H80NO11P |
| InChI |
InChI=1S/C43H80NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-21-25-32-51-35-38(36-53-56(49,50)52-33-31-44)54-42(47)28-24-20-19-23-27-39-40(46)34-43(48)55-41(39)30-29-37(45)26-22-6-4-2/h12-13,19,23,29-30,37-41,43,45-46,48H,3-11,14-18,20-22,24-28,31-36,44H2,1-2H3,(H,49,50)/b13-12-,23-19-,30-29+ |
| InChIKey |
NSDLHWRRPNDVHZ-JSBRYESENA-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 |
CCCCCCCC\C=C/CCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/CC1C(O)CC(O)OC1\C=C\C(O)CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
