| SpectraBase Spectrum ID |
JJsRYWAMIpt |
| Name |
PC O-16:0_18:3;O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked oxidized phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
757.562155530 u |
| Formula |
C42H80NO8P |
| InChI |
InChI=1S/C42H80NO8P/c1-6-8-10-11-12-13-14-15-16-17-21-24-27-31-36-48-38-41(39-50-52(46,47)49-37-35-43(3,4)5)51-42(45)34-30-26-23-20-18-19-22-25-29-33-40(44)32-28-9-7-2/h9,22,25,28-29,33,40-41,44H,6-8,10-21,23-24,26-27,30-32,34-39H2,1-5H3/b25-22+,28-9+,33-29+ |
| InChIKey |
KWCWEQHVDVWJIF-ILIWYXPCNA-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 |
CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\C=C\C(O)C\C=C\CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
