| SpectraBase Compound ID | JPtL5oL6UXE |
|---|---|
| InChI | InChI=1S/C53H87N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-52(57)54-50(49-62-63(59,60)61-48-47-55(3,4)5)53(58)51(56)45-43-41-39-37-35-19-17-15-13-11-9-7-2/h7-10,14-17,20-21,23-24,26-27,29-30,32-33,36-39,50-51,53,56,58H,6,11-13,18-19,22,25,28,31,34-35,40-49H2,1-5H3,(H-,54,57,59,60)/b9-7+,10-8-,16-14-,17-15+,21-20-,24-23-,27-26-,30-29-,33-32-,38-36-,39-37+ |
| InChIKey | NRMQOGCOKHSDOM-JPLIFLTDNA-N |
| Mol Weight | 895.3 g/mol |
| Molecular Formula | C53H87N2O7P |
| Exact Mass | 894.62509 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | HX0To3tETym |
|---|---|
| Name | SM 48:11;3O |
| Classification | Sphingolipids [SP] |
| Comments | Sphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 894.625090140 u |
| Formula | C53H87N2O7P |
| InChI | InChI=1S/C53H87N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-52(57)54-50(49-62-63(59,60)61-48-47-55(3,4)5)53(58)51(56)45-43-41-39-37-35-19-17-15-13-11-9-7-2/h7-10,14-17,20-21,23-24,26-27,29-30,32-33,36-39,50-51,53,56,58H,6,11-13,18-19,22,25,28,31,34-35,40-49H2,1-5H3,(H-,54,57,59,60)/b9-7+,10-8-,16-14-,17-15+,21-20-,24-23-,27-26-,30-29-,33-32-,38-36-,39-37+ |
| InChIKey | NRMQOGCOKHSDOM-JPLIFLTDNA-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 | CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)C(O)CCC\C=C\CC\C=C\CC\C=C\C |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |