| SpectraBase Compound ID | LE4zp5IwanV |
|---|---|
| InChI | InChI=1S/C49H81N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-48(53)50-46(45-58-59(55,56)57-44-43-51(3,4)5)49(54)47(52)41-39-37-35-33-31-19-17-15-13-11-9-7-2/h7-10,14-17,20-21,23-24,26-27,29-30,33-36,46-47,49,52,54H,6,11-13,18-19,22,25,28,31-32,37-45H2,1-5H3,(H-,50,53,55,56)/b9-7+,10-8-,16-14-,17-15+,21-20-,24-23-,27-26-,30-29-,35-33+,36-34- |
| InChIKey | QTZYEUASCASZGW-VBJXEJSWNA-N |
| Mol Weight | 841.2 g/mol |
| Molecular Formula | C49H81N2O7P |
| Exact Mass | 840.57814 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | HXeSVPfhNKy |
|---|---|
| Name | SM 44:10;3O |
| Classification | Sphingolipids [SP] |
| Comments | Sphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 840.578139947 u |
| Formula | C49H81N2O7P |
| InChI | InChI=1S/C49H81N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-48(53)50-46(45-58-59(55,56)57-44-43-51(3,4)5)49(54)47(52)41-39-37-35-33-31-19-17-15-13-11-9-7-2/h7-10,14-17,20-21,23-24,26-27,29-30,33-36,46-47,49,52,54H,6,11-13,18-19,22,25,28,31-32,37-45H2,1-5H3,(H-,50,53,55,56)/b9-7+,10-8-,16-14-,17-15+,21-20-,24-23-,27-26-,30-29-,35-33+,36-34- |
| InChIKey | QTZYEUASCASZGW-VBJXEJSWNA-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/CCCC(=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 |