| SpectraBase Spectrum ID |
GkvDjGJeZJ1 |
| Name |
PC 18:0_22:6;3O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
881.578199516 u |
| Formula |
C48H84NO11P |
| InChI |
InChI=1S/C48H84NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-25-31-37-47(53)57-41-44(42-59-61(55,56)58-40-39-49(3,4)5)60-48(54)38-32-26-29-34-43(50)33-28-23-21-22-24-30-36-46(52)45(51)35-27-9-7-2/h9,21-24,26-30,33,36,43-46,50-52H,6-8,10-20,25,31-32,34-35,37-42H2,1-5H3/b23-21+,24-22-,27-9-,29-26+,33-28+,36-30+ |
| InChIKey |
NPOJNPHYDGVXFQ-GJOPUNGXNA-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 |
CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C\CC(O)\C=C\C=C\C=C/C=C/C(O)C(O)C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
