| SpectraBase Spectrum ID |
8DK3kELzAwA |
| Name |
PC O-21:2_6:0 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
645.473340525 u |
| Formula |
C35H68NO7P |
| InChI |
InChI=1S/C35H68NO7P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-30-40-32-34(43-35(37)28-26-9-7-2)33-42-44(38,39)41-31-29-36(3,4)5/h13-14,16-17,34H,6-12,15,18-33H2,1-5H3/b14-13-,17-16- |
| InChIKey |
QLWYEVZCADGXEF-AUGURXLVNA-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 |
CCCCCC\C=C/C\C=C/CCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
