| SpectraBase Compound ID | 3iHxtxHl07I |
|---|---|
| InChI | InChI=1S/C44H88NO7P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-39-49-41-43(52-44(46)37-35-33-11-9-7-2)42-51-53(47,48)50-40-38-45(3,4)5/h18-19,43H,6-17,20-42H2,1-5H3/b19-18- |
| InChIKey | CMZDTXYRQAUKTB-HNENSFHCNA-N |
| Mol Weight | 774.2 g/mol |
| Molecular Formula | C44H88NO7P |
| Exact Mass | 773.629841 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6jAcW9JRvGx |
|---|---|
| Name | PC O-28:1_8:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Ether-linked phosphatidylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 773.629841169 u |
| Formula | C44H88NO7P |
| InChI | InChI=1S/C44H88NO7P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-39-49-41-43(52-44(46)37-35-33-11-9-7-2)42-51-53(47,48)50-40-38-45(3,4)5/h18-19,43H,6-17,20-42H2,1-5H3/b19-18- |
| InChIKey | CMZDTXYRQAUKTB-HNENSFHCNA-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 | CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |