| SpectraBase Spectrum ID |
Ddw9u3Fa7lV |
| Name |
PC O-21:2_18:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
811.645491233 u |
| Formula |
C47H90NO7P |
| InChI |
InChI=1S/C47H90NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-42-52-44-46(45-54-56(50,51)53-43-41-48(3,4)5)55-47(49)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h16,18,21-23,26,46H,6-15,17,19-20,24-25,27-45H2,1-5H3/b18-16-,23-22-,26-21- |
| InChIKey |
ZMDKPSYUWLFWCI-OQUMVQBHNA-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 |
CCCCCCCC\C=C/CCCCCCCC(=O)OC(COCCCCCCCCCC\C=C/C\C=C/CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
