| SpectraBase Compound ID | 7OCOk66yjCc |
|---|---|
| InChI | InChI=1S/C51H104NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-46-56-48-50(49-58-60(54,55)57-47-45-52(3,4)5)59-51(53)44-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h50H,6-49H2,1-5H3 |
| InChIKey | JTJFUTPNQUCBQT-UHFFFAOYNA-N |
| Mol Weight | 874.4 g/mol |
| Molecular Formula | C51H104NO7P |
| Exact Mass | 873.755042 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6zuo4hwv8vq |
|---|---|
| Name | PC O-24:0_19:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Ether-linked phosphatidylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 873.755041684 u |
| Formula | C51H104NO7P |
| InChI | InChI=1S/C51H104NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-46-56-48-50(49-58-60(54,55)57-47-45-52(3,4)5)59-51(53)44-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h50H,6-49H2,1-5H3 |
| InChIKey | JTJFUTPNQUCBQT-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+HCOO]- |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |