| SpectraBase Spectrum ID |
EVkABYdsNXh |
| Name |
PC 16:0_20:5;2O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
811.536334704 u |
| Formula |
C44H78NO10P |
| InChI |
InChI=1S/C44H78NO10P/c1-6-8-10-12-14-15-16-17-18-19-20-22-28-34-43(48)52-38-42(39-54-56(50,51)53-37-36-45(3,4)5)55-44(49)35-29-33-41(47)32-27-24-23-26-31-40(46)30-25-21-13-11-9-7-2/h9,11,21,23-27,31-32,40-42,46-47H,6-8,10,12-20,22,28-30,33-39H2,1-5H3/b11-9-,24-23-,25-21-,31-26+,32-27+ |
| InChIKey |
NWCBZUVIDGMFNX-LXGJOOCFNA-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)CCCC(O)\C=C\C=C/C=C/C(O)C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
