| SpectraBase Compound ID | IluU8u4hLor |
|---|---|
| InChI | InChI=1S/C42H86NO8P/c1-6-8-10-12-13-14-15-16-17-18-21-24-27-31-36-48-38-41(39-50-52(46,47)49-37-35-43(3,4)5)51-42(45)34-30-26-23-20-19-22-25-29-33-40(44)32-28-11-9-7-2/h40-41,44H,6-39H2,1-5H3 |
| InChIKey | BTAQEGHVPQFXJS-UHFFFAOYNA-N |
| Mol Weight | 764.1 g/mol |
| Molecular Formula | C42H86NO8P |
| Exact Mass | 763.609106 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JKbZ1vFPor4 |
|---|---|
| Name | PC O-16:0_18:0;O |
| Classification | Glycerophospholipids [GP] |
| Comments | Ether-linked oxidized phosphatidylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 763.609105723 u |
| Formula | C42H86NO8P |
| InChI | InChI=1S/C42H86NO8P/c1-6-8-10-12-13-14-15-16-17-18-21-24-27-31-36-48-38-41(39-50-52(46,47)49-37-35-43(3,4)5)51-42(45)34-30-26-23-20-19-22-25-29-33-40(44)32-28-11-9-7-2/h40-41,44H,6-39H2,1-5H3 |
| InChIKey | BTAQEGHVPQFXJS-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 | CCCCCCCCCCCCCCCCOCC(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 |