| SpectraBase Spectrum ID |
6U4hERLFrlz |
| Name |
PC O-18:1_20:3;4O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked oxidized phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
859.593849580 u |
| Formula |
C46H86NO11P |
| InChI |
InChI=1S/C46H86NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-24-28-35-54-38-41(39-56-59(52,53)55-36-34-47(3,4)5)57-45(50)31-27-23-22-26-30-42-43(49)37-46(51)58-44(42)33-32-40(48)29-25-9-7-2/h15-16,22,26,32-33,40-44,46,48-49,51H,6-14,17-21,23-25,27-31,34-39H2,1-5H3/b16-15-,26-22-,33-32+ |
| InChIKey |
ZFVUYBAQIVEKBF-VFLSRWMKNA-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/CCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC1C(O)CC(O)OC1\C=C\C(O)CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
