| SpectraBase Spectrum ID |
8UWHfgkiatF |
| Name |
PC O-28:3_24:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
989.817641941 u |
| Formula |
C60H112NO7P |
| InChI |
InChI=1S/C60H112NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-34-36-38-40-42-44-46-48-50-52-55-65-57-59(58-67-69(63,64)66-56-54-61(3,4)5)68-60(62)53-51-49-47-45-43-41-39-37-35-33-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,24-27,29-30,59H,6-17,22-23,28,31-58H2,1-5H3/b20-18-,21-19-,26-24-,27-25-,30-29- |
| InChIKey |
JTVVRAJFXDXGFO-MRGIEVJRNA-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 |
CCCCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
