| SpectraBase Compound ID | 7S9pRaojQbh |
|---|---|
| InChI | InChI=1S/C59H120NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-33-35-37-39-41-43-45-47-49-51-54-64-56-58(57-66-68(62,63)65-55-53-60(3,4)5)67-59(61)52-50-48-46-44-42-40-38-36-34-32-27-25-23-21-19-17-15-13-11-9-7-2/h58H,6-57H2,1-5H3 |
| InChIKey | FYPLPEHPDFUHFO-UHFFFAOYNA-N |
| Mol Weight | 986.6 g/mol |
| Molecular Formula | C59H120NO7P |
| Exact Mass | 985.880242 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2yuhDA1Y2R4 |
|---|---|
| Name | PC O-27:0_24:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Ether-linked phosphatidylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 985.880242199 u |
| Formula | C59H120NO7P |
| InChI | InChI=1S/C59H120NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-33-35-37-39-41-43-45-47-49-51-54-64-56-58(57-66-68(62,63)65-55-53-60(3,4)5)67-59(61)52-50-48-46-44-42-40-38-36-34-32-27-25-23-21-19-17-15-13-11-9-7-2/h58H,6-57H2,1-5H3 |
| InChIKey | FYPLPEHPDFUHFO-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |