| SpectraBase Spectrum ID |
CT2ViLPH9xI |
| Name |
PC 18:1_22:5;O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
847.572720213 u |
| Formula |
C48H82NO9P |
| InChI |
InChI=1S/C48H82NO9P/c1-6-8-9-10-11-12-13-14-16-20-23-26-29-32-35-38-47(50)54-42-44(43-56-59(52,53)55-41-40-49(3,4)5)57-48(51)39-36-33-30-27-24-21-18-15-17-19-22-25-28-31-34-37-46-45(7-2)58-46/h14-17,21-22,24-25,30-31,33-34,44-46H,6-13,18-20,23,26-29,32,35-43H2,1-5H3/b16-14-,17-15+,24-21+,25-22+,33-30+,34-31+ |
| InChIKey |
DWDCDAGOFZUJJG-VPLBYNOANA-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+HCOO]- |
| SMILES |
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(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\CC1OC1CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
