| SpectraBase Spectrum ID |
KehNncfSXa3 |
| Name |
PC O-18:0_18:2;2O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked oxidized phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
803.604020342 u |
| Formula |
C44H86NO9P |
| InChI |
InChI=1S/C44H86NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-23-26-29-33-38-50-40-43(41-52-55(48,49)51-39-37-45(3,4)5)53-44(46)36-32-28-25-22-20-21-24-27-31-35-42(54-47)34-30-9-7-2/h24,27,31,35,42-43H,6-23,25-26,28-30,32-34,36-41H2,1-5H3,(H-,47,48,49)/b27-24-,35-31+ |
| InChIKey |
CEDPXFDOLIJFQE-SKBNUHFXNA-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 |
CCCCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C=C/C(CCCCC)OO |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
