| SpectraBase Spectrum ID |
JEIWftB9wzV |
| Name |
PE 18:1_22:6;3O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
837.515599258 u |
| Formula |
C45H76NO11P |
| InChI |
InChI=1S/C45H76NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-22-28-34-44(50)54-38-41(39-56-58(52,53)55-37-36-46)57-45(51)35-29-23-26-31-40(47)30-25-20-18-19-21-27-33-43(49)42(48)32-24-6-4-2/h6,12-13,18-21,23-27,30,33,40-43,47-49H,3-5,7-11,14-17,22,28-29,31-32,34-39,46H2,1-2H3,(H,52,53)/b13-12-,20-18+,21-19-,24-6-,26-23+,30-25+,33-27+ |
| InChIKey |
PZPKWMNHZWPECX-UPMUWLQGNA-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/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C\CC(O)\C=C\C=C\C=C/C=C/C(O)C(O)C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
