| SpectraBase Compound ID | 2BbXeUEsD7r |
|---|---|
| InChI | InChI=1S/C53H109N2O6P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-53(57)54-51(52(56)46-44-9-7-2)50-61-62(58,59)60-49-48-55(3,4)5/h51-52,56H,6-50H2,1-5H3,(H-,54,57,58,59) |
| InChIKey | WWSGZJLBWZJFTM-UHFFFAOYNA-N |
| Mol Weight | 901.4 g/mol |
| Molecular Formula | C53H109N2O6P |
| Exact Mass | 900.802326 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9BcO3h3I2Ge |
|---|---|
| Name | SM 8:0;2O/40:0 |
| Classification | Sphingolipids [SP] |
| Comments | Sphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 900.802326230 u |
| Formula | C53H109N2O6P |
| InChI | InChI=1S/C53H109N2O6P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-53(57)54-51(52(56)46-44-9-7-2)50-61-62(58,59)60-49-48-55(3,4)5/h51-52,56H,6-50H2,1-5H3,(H-,54,57,58,59) |
| InChIKey | WWSGZJLBWZJFTM-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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 |