| SpectraBase Compound ID | 4ErkzbtahEW |
|---|---|
| InChI | InChI=1S/C48H87N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-28-30-32-34-36-38-40-42-48(52)49-46(45-56-57(53,54)55-44-43-50(3,4)5)47(51)41-39-37-35-33-31-29-27-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,30,32,36,38,46-47,51H,6-7,9,11-13,15,17-19,21,23-24,27-29,31,33-35,37,39-45H2,1-5H3,(H-,49,52,53,54)/b10-8-,16-14-,22-20-,26-25-,32-30-,38-36- |
| InChIKey | RITCUTBRMDJDOD-DSFOIJQZNA-N |
| Mol Weight | 819.2 g/mol |
| Molecular Formula | C48H87N2O6P |
| Exact Mass | 818.630176 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KxXssILnxte |
|---|---|
| Name | SM 21:0;2O/22:6 |
| Classification | Sphingolipids [SP] |
| Comments | Sphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 818.630175521 u |
| Formula | C48H87N2O6P |
| InChI | InChI=1S/C48H87N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-28-30-32-34-36-38-40-42-48(52)49-46(45-56-57(53,54)55-44-43-50(3,4)5)47(51)41-39-37-35-33-31-29-27-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,30,32,36,38,46-47,51H,6-7,9,11-13,15,17-19,21,23-24,27-29,31,33-35,37,39-45H2,1-5H3,(H-,49,52,53,54)/b10-8-,16-14-,22-20-,26-25-,32-30-,38-36- |
| InChIKey | RITCUTBRMDJDOD-DSFOIJQZNA-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 | CCCCCCCCCCCCCCCCCCC(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 |