| SpectraBase Spectrum ID |
IqMCX2tCkLN |
| Name |
PC 16:0_18:1;3O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
807.562549451 u |
| Formula |
C42H82NO11P |
| InChI |
InChI=1S/C42H82NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-21-25-29-41(47)51-35-38(36-53-55(49,50)52-34-33-43(3,4)5)54-42(48)30-26-22-19-20-24-27-37(44)31-32-40(46)39(45)28-23-9-7-2/h31-32,37-40,44-46H,6-30,33-36H2,1-5H3/b32-31+ |
| InChIKey |
MDSQKPDNZVPNQN-QNEJGDQONA-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 |
CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(O)\C=C\C(O)C(O)CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
