| SpectraBase Spectrum ID |
3ekXjPtICZo |
| Name |
PC O-16:0_20:3;4O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked oxidized phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
833.578199516 u |
| Formula |
C44H84NO11P |
| InChI |
InChI=1S/C44H84NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-22-26-33-52-36-39(37-54-57(50,51)53-34-32-45(3,4)5)55-43(48)29-25-21-20-24-28-40-41(47)35-44(49)56-42(40)31-30-38(46)27-23-9-7-2/h20,24,30-31,38-42,44,46-47,49H,6-19,21-23,25-29,32-37H2,1-5H3/b24-20-,31-30+ |
| InChIKey |
BHHMAHQFZSWTMO-UDPRAXMXNA-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 |
CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC1C(O)CC(O)OC1\C=C\C(O)CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
