| SpectraBase Spectrum ID |
L4VGPOhPTcy |
| Name |
PE 18:0_22:6;2O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
823.536334704 u |
| Formula |
C45H78NO10P |
| InChI |
InChI=1S/C45H78NO10P/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-23-30-35-44(49)53-39-43(40-55-57(51,52)54-38-37-46)56-45(50)36-31-24-21-18-15-14-16-19-22-28-33-42(48)34-29-26-25-27-32-41(2)47/h14-15,19,21-22,24,26-29,32-33,41-43,47-48H,3-13,16-18,20,23,25,30-31,34-40,46H2,1-2H3,(H,51,52)/b15-14+,22-19+,24-21+,29-26+,32-27-,33-28- |
| InChIKey |
NEJXKICFYNXASI-MOPCUWBDNA-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 |
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C\C\C=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 |
