| SpectraBase Spectrum ID |
x6TKy0bMHD |
| Name |
PC 18:1_18:1;3O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
833.578199516 u |
| Formula |
C44H84NO11P |
| InChI |
InChI=1S/C44H84NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-23-27-31-43(49)53-37-40(38-55-57(51,52)54-36-35-45(3,4)5)56-44(50)32-28-24-21-22-26-29-39(46)33-34-42(48)41(47)30-25-9-7-2/h15-16,33-34,39-42,46-48H,6-14,17-32,35-38H2,1-5H3/b16-15-,34-33+ |
| InChIKey |
OFSYFLMCZYEJBJ-WNWPQKFMNA-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/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(O)\C=C\C(O)C(O)CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
