| SpectraBase Spectrum ID |
DIv3YUozLbB |
| Name |
PC O-18:0_22:5;O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked oxidized phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
835.609105723 u |
| Formula |
C48H86NO8P |
| InChI |
InChI=1S/C48H86NO8P/c1-6-8-9-10-11-12-13-14-15-19-22-25-28-31-34-37-41-53-43-45(44-55-58(51,52)54-42-40-49(3,4)5)56-48(50)39-36-33-30-27-24-21-18-16-17-20-23-26-29-32-35-38-47-46(7-2)57-47/h16-17,21,23-24,26,30,32-33,35,45-47H,6-15,18-20,22,25,27-29,31,34,36-44H2,1-5H3/b17-16+,24-21+,26-23+,33-30+,35-32+ |
| InChIKey |
BDNRTLPRFSGRJY-PUGBTSHUNA-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)CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CC1OC1CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
