| SpectraBase Compound ID | 1jluqcnWPYR |
|---|---|
| InChI | InChI=1S/C52H95N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-45-51(55)50(49-60-61(57,58)59-48-47-54(3,4)5)53-52(56)46-44-42-40-38-36-34-32-30-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,30,34,36,40,42,50-51,55H,6-8,10,12-14,16,18-20,22,24-26,28-29,31-33,35,37-39,41,43-49H2,1-5H3,(H-,53,56,57,58)/b11-9-,17-15-,23-21-,30-27-,36-34-,42-40- |
| InChIKey | MGHALYONEUKXON-MCUDZLKPNA-N |
| Mol Weight | 875.3 g/mol |
| Molecular Formula | C52H95N2O6P |
| Exact Mass | 874.692776 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | CusXCbE0oBK |
|---|---|
| Name | SM 25:0;2O/22:6 |
| Classification | Sphingolipids [SP] |
| Comments | Sphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 874.692775779 u |
| Formula | C52H95N2O6P |
| InChI | InChI=1S/C52H95N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-45-51(55)50(49-60-61(57,58)59-48-47-54(3,4)5)53-52(56)46-44-42-40-38-36-34-32-30-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,30,34,36,40,42,50-51,55H,6-8,10,12-14,16,18-20,22,24-26,28-29,31-33,35,37-39,41,43-49H2,1-5H3,(H-,53,56,57,58)/b11-9-,17-15-,23-21-,30-27-,36-34-,42-40- |
| InChIKey | MGHALYONEUKXON-MCUDZLKPNA-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 | CCCCCCCCCCCCCCCCCCCCCCC(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CC\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 |