| SpectraBase Compound ID | 1G9UMAaq28g |
|---|---|
| InChI | InChI=1S/C52H104NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-52(54)60-51(50-59-61(55,56)58-48-46-53(3,4)5)49-57-47-44-42-40-38-36-34-21-19-17-15-13-11-9-7-2/h23-24,51H,6-22,25-50H2,1-5H3/b24-23- |
| InChIKey | WFMRKLLAMDMKBR-VHXPQNKSNA-N |
| Mol Weight | 886.4 g/mol |
| Molecular Formula | C52H104NO7P |
| Exact Mass | 885.755042 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | IUnsn6prM86 |
|---|---|
| Name | PC O-44:1 |
| Classification | Glycerophospholipids [GP] |
| Comments | Ether-linked phosphatidylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 885.755041684 u |
| Formula | C52H104NO7P |
| InChI | InChI=1S/C52H104NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-52(54)60-51(50-59-61(55,56)58-48-46-53(3,4)5)49-57-47-44-42-40-38-36-34-21-19-17-15-13-11-9-7-2/h23-24,51H,6-22,25-50H2,1-5H3/b24-23- |
| InChIKey | WFMRKLLAMDMKBR-VHXPQNKSNA-N |
| Ion Polarity | P |
| 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+H]+ |
| SMILES | CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |