| SpectraBase Spectrum ID |
3uzKrOpPmJa |
| Name |
PE 16:0_18:0;2O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
751.536334704 u |
| Formula |
C39H78NO10P |
| InChI |
InChI=1S/C39H78NO10P/c1-3-5-7-9-10-11-12-13-14-15-18-21-25-29-38(43)47-33-35(34-49-51(45,46)48-32-31-40)50-39(44)30-26-22-19-16-17-20-24-28-37(42)36(41)27-23-8-6-4-2/h35-37,41-42H,3-34,40H2,1-2H3,(H,45,46) |
| InChIKey |
KOHKOJMTAZPINI-UHFFFAOYNA-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)CCCCCCCCCC(O)C(O)CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
