| SpectraBase Spectrum ID |
3ZX0esTQLuw |
| Name |
PC 16:0_20:6;O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
793.525770020 u |
| Formula |
C44H76NO9P |
| InChI |
InChI=1S/C44H76NO9P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-34-43(46)50-38-40(39-52-55(48,49)51-37-36-45(3,4)5)53-44(47)35-31-33-42-41(54-42)32-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,25,27,29,32,40-42H,6-8,10,12-14,16,18-20,22,24,26,28,30-31,33-39H2,1-5H3/b11-9-,17-15-,23-21-,27-25+,32-29+ |
| InChIKey |
KAYOOLHHJRBXJV-AOXNOZDCNA-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 |
CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC1OC1\C=C\C=C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
