| SpectraBase Spectrum ID |
8JCodNF9CNG |
| Name |
PC O-18:1_22:6;O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked oxidized phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
833.593455659 u |
| Formula |
C48H84NO8P |
| InChI |
InChI=1S/C48H84NO8P/c1-6-7-8-9-10-11-12-13-14-20-23-26-29-32-35-38-42-54-44-47(45-56-58(52,53)55-43-41-49(3,4)5)57-48(51)40-37-34-31-28-25-22-19-17-15-16-18-21-24-27-30-33-36-39-46(2)50/h13-15,17-18,21-22,25,27,30-31,34,36,39,46-47,50H,6-12,16,19-20,23-24,26,28-29,32-33,35,37-38,40-45H2,1-5H3/b14-13-,17-15+,21-18+,25-22+,30-27+,34-31+,39-36- |
| InChIKey |
OZGOTADWMPZZQT-OLUKRJJFNA-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+CH3COO]- |
| SMILES |
CCCCCCCC\C=C/CCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C\C\C=C\C\C=C\C\C=C\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 |
