| SpectraBase Spectrum ID |
D3cDQp0qcIJ |
| Name |
PC O-16:0_22:6;3O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked oxidized phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
839.567634832 u |
| Formula |
C46H82NO10P |
| InChI |
InChI=1S/C46H82NO10P/c1-6-8-10-11-12-13-14-15-16-17-18-21-24-31-38-54-40-43(41-56-58(52,53)55-39-37-47(3,4)5)57-46(51)36-30-25-28-33-42(48)32-27-22-19-20-23-29-35-45(50)44(49)34-26-9-7-2/h9,19-20,22-23,25-29,32,35,42-45,48-50H,6-8,10-18,21,24,30-31,33-34,36-41H2,1-5H3/b22-19+,23-20-,26-9-,28-25+,32-27+,35-29+ |
| InChIKey |
DMGHACUNLHCZQY-NXWSQIDWNA-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)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 |
