| SpectraBase Spectrum ID |
BtBfXwxTmiJ |
| Name |
PE 18:1_22:6;4O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
853.510513877 u |
| Formula |
C45H76NO12P |
| InChI |
InChI=1S/C45H76NO12P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-30-44(51)55-37-43(38-57-59(53,54)56-36-35-46)58-45(52)34-33-42(50)32-31-41(49)29-24-20-19-23-28-40(48)27-22-18-17-21-26-39(2)47/h10-11,18-24,26,28-29,31-32,39-43,47-50H,3-9,12-17,25,27,30,33-38,46H2,1-2H3,(H,53,54)/b11-10-,20-19+,22-18+,26-21-,28-23-,29-24+,32-31+ |
| InChIKey |
PXKRJZUPTLLTSU-NSDJFGTHNA-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)CCC(O)\C=C\C(O)\C=C\C=C\C=C/C(O)C\C=C\C\C=C/C(C)O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
