| SpectraBase Spectrum ID |
78k8MwZyh4h |
| Name |
PC 16:0_18:3;O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
771.541420085 u |
| Formula |
C42H78NO9P |
| InChI |
InChI=1S/C42H78NO9P/c1-6-8-10-11-12-13-14-15-16-19-22-25-29-33-41(45)49-37-40(38-51-53(47,48)50-36-35-43(3,4)5)52-42(46)34-30-26-23-20-17-18-21-24-28-32-39(44)31-27-9-7-2/h9,21,24,27-28,32,39-40,44H,6-8,10-20,22-23,25-26,29-31,33-38H2,1-5H3/b24-21+,27-9+,32-28+ |
| InChIKey |
XNMRFFRAJXHEBK-GEUDNWMBNA-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)CCCCCCC\C=C\C=C\C(O)C\C=C\CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
