| SpectraBase Spectrum ID |
5zX0GG0zdIN |
| Name |
PC O-20:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
547.363790074 u |
| Formula |
C28H54NO7P |
| InChI |
InChI=1S/C28H54NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-23-33-25-27(36-28(30)21-7-2)26-35-37(31,32)34-24-22-29(3,4)5/h9-10,12-13,27H,6-8,11,14-26H2,1-5H3/b10-9-,13-12- |
| InChIKey |
WAKAXMGRMDDRSA-UTJQPWESNA-N |
| Ion Polarity |
P |
| 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+H]+ |
| SMILES |
CCC\C=C/C\C=C/CCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
