| SpectraBase Compound ID | QkpI5aFRJ8 |
|---|---|
| InChI | InChI=1S/C49H101N2O6P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-49(53)50-47(48(52)42-40-11-9-7-2)46-57-58(54,55)56-45-44-51(3,4)5/h47-48,52H,6-46H2,1-5H3,(H-,50,53,54,55) |
| InChIKey | BVWRDKUQRFOARM-UHFFFAOYNA-N |
| Mol Weight | 845.3 g/mol |
| Molecular Formula | C49H101N2O6P |
| Exact Mass | 844.739726 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3kynwSzRmQ3 |
|---|---|
| Name | SM 9:0;2O/35:0 |
| Classification | Sphingolipids [SP] |
| Comments | Sphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 844.739725972 u |
| Formula | C49H101N2O6P |
| InChI | InChI=1S/C49H101N2O6P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-49(53)50-47(48(52)42-40-11-9-7-2)46-57-58(54,55)56-45-44-51(3,4)5/h47-48,52H,6-46H2,1-5H3,(H-,50,53,54,55) |
| InChIKey | BVWRDKUQRFOARM-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)CCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |