| SpectraBase Spectrum ID |
9Nf6ghbe5cT |
| Name |
PE 16:0_22:6;2O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
795.505034575 u |
| Formula |
C43H74NO10P |
| InChI |
InChI=1S/C43H74NO10P/c1-3-4-5-6-7-8-9-10-11-15-18-21-28-33-42(47)51-37-41(38-53-55(49,50)52-36-35-44)54-43(48)34-29-22-19-16-13-12-14-17-20-26-31-40(46)32-27-24-23-25-30-39(2)45/h12-13,17,19-20,22,24-27,30-31,39-41,45-46H,3-11,14-16,18,21,23,28-29,32-38,44H2,1-2H3,(H,49,50)/b13-12+,20-17+,22-19+,27-24+,30-25-,31-26- |
| InChIKey |
SCYWYYHWCCACDV-YVUSFSRCNA-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 |
CCCCCCCCCCCCCCCC(=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 |
