| SpectraBase Spectrum ID |
104RaPUsiS4 |
| Name |
PC O-16:0_22:6;4O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked oxidized phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
855.562549451 u |
| Formula |
C46H82NO11P |
| InChI |
InChI=1S/C46H82NO11P/c1-6-7-8-9-10-11-12-13-14-15-16-17-22-27-37-55-39-45(40-57-59(53,54)56-38-36-47(3,4)5)58-46(52)35-34-44(51)33-32-43(50)31-26-21-20-25-30-42(49)29-24-19-18-23-28-41(2)48/h19-21,23-26,28,30-33,41-45,48-51H,6-18,22,27,29,34-40H2,1-5H3/b21-20+,24-19+,28-23-,30-25-,31-26+,33-32+ |
| InChIKey |
DXXVKWNPXVJRQR-PFKZLUTGNA-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 |
CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC(O)\C=C\C(O)\C=C\C=C\C=C/C(O)C\C=C\C\C=C/C(C)O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
