| SpectraBase Spectrum ID |
DJwNhIlgPLZ |
| Name |
PC 18:1_20:5;4O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
869.541814006 u |
| Formula |
C46H80NO12P |
| InChI |
InChI=1S/C46H80NO12P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-26-30-45(48)53-37-40(38-55-60(51,52)54-35-34-47(3,4)5)56-46(49)31-27-23-22-25-29-41-42(44-36-43(41)58-59-44)33-32-39(57-50)28-24-9-7-2/h9,15-16,22,24-25,32-33,39-44H,6-8,10-14,17-21,23,26-31,34-38H2,1-5H3,(H-,50,51,52)/b16-15-,24-9-,25-22-,33-32+ |
| InChIKey |
LUBTUTDSJSWCJI-VRKZBWNJNA-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 |
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC1C2CC(OO2)C1\C=C\C(C\C=C/CC)OO |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
