| SpectraBase Spectrum ID |
FLz6Sf5vKRi |
| Name |
PC O-18:0_20:5;2O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked oxidized phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
825.588370278 u |
| Formula |
C46H84NO9P |
| InChI |
InChI=1S/C46H84NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-27-31-39-53-41-45(42-55-57(51,52)54-40-38-47(3,4)5)56-46(50)37-32-36-44(49)35-30-26-25-29-34-43(48)33-28-24-13-11-9-7-2/h9,11,24-26,28-30,34-35,43-45,48-49H,6-8,10,12-23,27,31-33,36-42H2,1-5H3/b11-9-,26-25-,28-24-,34-29+,35-30+ |
| InChIKey |
WTMANLWHJIOOPF-POLMGZIWNA-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 |
CCCCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(O)\C=C\C=C/C=C/C(O)C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
