| SpectraBase Compound ID | CJroqL8NbMi |
|---|---|
| InChI | InChI=1S/C42H86NO9P/c1-6-8-10-12-13-14-15-16-17-18-19-23-26-30-35-49-37-39(38-51-53(47,48)50-36-34-43(3,4)5)52-42(46)33-29-25-22-20-21-24-28-32-41(45)40(44)31-27-11-9-7-2/h39-41,44-45H,6-38H2,1-5H3 |
| InChIKey | NDHWVJBASSTBPI-UHFFFAOYNA-N |
| Mol Weight | 780.1 g/mol |
| Molecular Formula | C42H86NO9P |
| Exact Mass | 779.60402 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9jSGqe8eUOs |
|---|---|
| Name | PC O-16:0_18:0;2O |
| Classification | Glycerophospholipids [GP] |
| Comments | Ether-linked oxidized phosphatidylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 779.604020342 u |
| Formula | C42H86NO9P |
| InChI | InChI=1S/C42H86NO9P/c1-6-8-10-12-13-14-15-16-17-18-19-23-26-30-35-49-37-39(38-51-53(47,48)50-36-34-43(3,4)5)52-42(46)33-29-25-22-20-21-24-28-32-41(45)40(44)31-27-11-9-7-2/h39-41,44-45H,6-38H2,1-5H3 |
| InChIKey | NDHWVJBASSTBPI-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)CCCCCCCCCC(O)C(O)CCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |