| SpectraBase Spectrum ID |
4AggEoBoj1m |
| Name |
PC O-16:0_20:3;2O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked oxidized phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
801.588370278 u |
| Formula |
C44H84NO9P |
| InChI |
InChI=1S/C44H84NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-24-28-32-37-51-39-41(40-53-55(49,50)52-38-36-45(3,4)5)54-44(48)35-31-27-23-21-22-26-30-34-43(47)42(46)33-29-25-13-11-9-7-2/h21,23,25-26,29-30,41-43,46-47H,6-20,22,24,27-28,31-40H2,1-5H3/b23-21-,29-25+,30-26- |
| InChIKey |
QVXNZLNSJQMCMV-PLUOGNMPNA-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)CCC\C=C/C\C=C/CC(O)C(O)C\C=C\CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
