| SpectraBase Spectrum ID |
C76LcWEsMrQ |
| Name |
PE O-16:0_18:1;2O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked oxidized phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
735.541420085 u |
| Formula |
C39H78NO9P |
| InChI |
InChI=1S/C39H78NO9P/c1-3-5-7-8-9-10-11-12-13-14-17-20-23-27-32-46-34-36(35-48-50(44,45)47-33-31-40)49-39(43)30-26-22-19-16-15-18-21-25-29-38(42)37(41)28-24-6-4-2/h21,25,36-38,41-42H,3-20,22-24,26-35,40H2,1-2H3,(H,44,45)/b25-21- |
| InChIKey |
RPDBFDKTFDAXMT-DAFNUICNNA-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 |
CCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CC(O)C(O)CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
