| SpectraBase Spectrum ID |
2Ha7VeSgD4r |
| Name |
PC O-18:1_20:6;O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked oxidized phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
805.562155530 u |
| Formula |
C46H80NO8P |
| InChI |
InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-39-51-41-43(42-53-56(49,50)52-40-38-47(3,4)5)54-46(48)37-34-36-45-44(55-45)35-32-30-28-26-24-19-17-15-13-11-9-7-2/h9,11,15,17,20-21,24,26,28,30,32,35,43-45H,6-8,10,12-14,16,18-19,22-23,25,27,29,31,33-34,36-42H2,1-5H3/b11-9-,17-15-,21-20-,26-24-,30-28+,35-32+ |
| InChIKey |
UPMUTHOTWJLGEJ-GPRSWHEQNA-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 |
CCCCCCCC\C=C/CCCCCCCCOCC(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 |
