| SpectraBase Spectrum ID |
LfmEGxrAuYK |
| Name |
PC O-26:3_17:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
865.692441426 u |
| Formula |
C51H96NO7P |
| InChI |
InChI=1S/C51H96NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-46-56-48-50(49-58-60(54,55)57-47-45-52(3,4)5)59-51(53)44-42-40-38-36-34-32-21-19-17-15-13-11-9-7-2/h18-21,23-24,26-27,50H,6-17,22,25,28-49H2,1-5H3/b20-18-,21-19-,24-23-,27-26- |
| InChIKey |
GLLREVVFHLXIES-SOBIDDIPNA-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+HCOO]- |
| SMILES |
CCCCCCC\C=C/CCCCCCCC(=O)OC(COCCCCCCCCCCC\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 |
