| SpectraBase Compound ID | 1K3HUQ0KvLE |
|---|---|
| InChI | InChI=1S/C62H110NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-34-36-38-40-42-44-46-48-50-52-54-57-67-59-61(60-69-71(65,66)68-58-56-63(3,4)5)70-62(64)55-53-51-49-47-45-43-41-39-37-35-33-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23-24,26-27,29,35,37,41,43,47,49,61H,6-8,10,12-14,16,18-20,22,25,28,30-34,36,38-40,42,44-46,48,50-60H2,1-5H3/b11-9-,17-15-,23-21-,26-24-,29-27-,37-35-,43-41-,49-47- |
| InChIKey | QTIQAVVVRBOROU-NIFKYITJNA-N |
| Mol Weight | 1012.5 g/mol |
| Molecular Formula | C62H110NO7P |
| Exact Mass | 1011.801992 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | I3F25v2ZM35 |
|---|---|
| Name | PC O-28:1_26:7 |
| Classification | Glycerophospholipids [GP] |
| Comments | Ether-linked phosphatidylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1011.801991877 u |
| Formula | C62H110NO7P |
| InChI | InChI=1S/C62H110NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-34-36-38-40-42-44-46-48-50-52-54-57-67-59-61(60-69-71(65,66)68-58-56-63(3,4)5)70-62(64)55-53-51-49-47-45-43-41-39-37-35-33-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23-24,26-27,29,35,37,41,43,47,49,61H,6-8,10,12-14,16,18-20,22,25,28,30-34,36,38-40,42,44-46,48,50-60H2,1-5H3/b11-9-,17-15-,23-21-,26-24-,29-27-,37-35-,43-41-,49-47- |
| InChIKey | QTIQAVVVRBOROU-NIFKYITJNA-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)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |