| SpectraBase Spectrum ID |
EeXx0BtjXLR |
| Name |
PC O-21:1_16:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
779.582890975 u |
| Formula |
C45H82NO7P |
| InChI |
InChI=1S/C45H82NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-40-50-42-44(43-52-54(48,49)51-41-39-46(3,4)5)53-45(47)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h9,11,15,17,21-22,26,28,32,34,44H,6-8,10,12-14,16,18-20,23-25,27,29-31,33,35-43H2,1-5H3/b11-9-,17-15-,22-21-,28-26-,34-32- |
| InChIKey |
ZNZSGCKNHXEEHK-RESNCWQUNA-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 |
CCCCCCCCC\C=C/CCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\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 |
