| SpectraBase Compound ID | Eo0dwS44ZEc |
|---|---|
| InChI | InChI=1S/C44H90NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-20-23-26-29-33-38-50-40-43(41-52-54(48,49)51-39-37-45(3,4)5)53-44(47)36-32-28-25-22-21-24-27-31-35-42(46)34-30-11-9-7-2/h42-43,46H,6-41H2,1-5H3 |
| InChIKey | IFGZZRHUXJAKOC-UHFFFAOYNA-N |
| Mol Weight | 792.2 g/mol |
| Molecular Formula | C44H90NO8P |
| Exact Mass | 791.640406 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8Fv7PimDcG6 |
|---|---|
| Name | PC O-18:0_18:0;O |
| Classification | Glycerophospholipids [GP] |
| Comments | Ether-linked oxidized phosphatidylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 791.640405852 u |
| Formula | C44H90NO8P |
| InChI | InChI=1S/C44H90NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-20-23-26-29-33-38-50-40-43(41-52-54(48,49)51-39-37-45(3,4)5)53-44(47)36-32-28-25-22-21-24-27-31-35-42(46)34-30-11-9-7-2/h42-43,46H,6-41H2,1-5H3 |
| InChIKey | IFGZZRHUXJAKOC-UHFFFAOYNA-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)CCCCCCCCCCC(O)CCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |