| SpectraBase Compound ID | 5UfTRoJDZZs |
|---|---|
| InChI | InChI=1S/C57H117N2O6P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-51-57(61)58-55(56(60)50-48-9-7-2)54-65-66(62,63)64-53-52-59(3,4)5/h55-56,60H,6-54H2,1-5H3,(H-,58,61,62,63) |
| InChIKey | MOAFCWTVFQLUEA-UHFFFAOYNA-N |
| Mol Weight | 957.5 g/mol |
| Molecular Formula | C57H117N2O6P |
| Exact Mass | 956.864926 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | AUE1zPL9WMk |
|---|---|
| Name | SM 8:0;2O/44:0 |
| Classification | Sphingolipids [SP] |
| Comments | Sphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 956.864926487 u |
| Formula | C57H117N2O6P |
| InChI | InChI=1S/C57H117N2O6P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-51-57(61)58-55(56(60)50-48-9-7-2)54-65-66(62,63)64-53-52-59(3,4)5/h55-56,60H,6-54H2,1-5H3,(H-,58,61,62,63) |
| InChIKey | MOAFCWTVFQLUEA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |