| SpectraBase Spectrum ID |
Im0QO3vfBPX |
| Name |
PC 18:0_20:3;4O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
875.588764199 u |
| Formula |
C46H86NO12P |
| InChI |
InChI=1S/C46H86NO12P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-26-30-44(50)55-37-40(38-57-60(53,54)56-35-34-47(3,4)5)58-45(51)31-27-23-22-25-29-41-42(49)36-46(52)59-43(41)33-32-39(48)28-24-9-7-2/h22,25,32-33,39-43,46,48-49,52H,6-21,23-24,26-31,34-38H2,1-5H3/b25-22-,33-32+ |
| InChIKey |
SMBUTZPQXYFACO-PIKMSLHQNA-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 |
CCCCCCCCCCCCCCCCCC(=O)OCC(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 |
