| SpectraBase Spectrum ID |
IAgFpk9ZYYT |
| Name |
PE 16:0_20:3;4O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
805.510513877 u |
| Formula |
C41H76NO12P |
| InChI |
InChI=1S/C41H76NO12P/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-39(45)50-32-35(33-52-55(48,49)51-30-29-42)53-40(46)26-22-18-17-20-24-36-37(44)31-41(47)54-38(36)28-27-34(43)23-19-6-4-2/h17,20,27-28,34-38,41,43-44,47H,3-16,18-19,21-26,29-33,42H2,1-2H3,(H,48,49)/b20-17-,28-27+ |
| InChIKey |
NUJGKGVGTZHESP-RVKPKNHYNA-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)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 |
