| SpectraBase Spectrum ID |
2nWKO1b7rMB |
| Name |
PC O-11:0_20:5 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
695.488990589 u |
| Formula |
C39H70NO7P |
| InChI |
InChI=1S/C39H70NO7P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40(3,4)5)36-44-34-31-29-27-25-15-13-11-9-7-2/h8,10,14,16,18-19,21-22,24,26,38H,6-7,9,11-13,15,17,20,23,25,27-37H2,1-5H3/b10-8-,16-14-,19-18-,22-21-,26-24- |
| InChIKey |
KCUGYKTXZBUAAH-WCUMLKRBNA-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 |
CCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/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 |
