| SpectraBase Spectrum ID |
CsihsW1aUPM |
| Name |
PC O-28:3_21:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
947.770691748 u |
| Formula |
C57H106NO7P |
| InChI |
InChI=1S/C57H106NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-52-62-54-56(55-64-66(60,61)63-53-51-58(3,4)5)65-57(59)50-48-46-44-42-40-38-36-34-25-23-21-19-17-15-13-11-9-7-2/h17-20,23-26,28-29,56H,6-16,21-22,27,30-55H2,1-5H3/b19-17-,20-18-,25-23-,26-24-,29-28- |
| InChIKey |
MSMLIBAFMLSJGZ-SZUPLFEYNA-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/C\C=C/CCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
