| SpectraBase Compound ID | 51aowKWR48K |
|---|---|
| InChI | InChI=1S/C18H37N2O6P/c1-6-8-10-11-17(21)16(19-18(22)12-9-7-2)15-26-27(23,24)25-14-13-20(3,4)5/h10-11,16-17,21H,6-9,12-15H2,1-5H3,(H-,19,22,23,24)/b11-10+ |
| InChIKey | WQDZSNJBOGLSMW-ZHACJKMWNA-N |
| Mol Weight | 408.5 g/mol |
| Molecular Formula | C18H37N2O6P |
| Exact Mass | 408.238924 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | DC777LyZJM7 |
|---|---|
| Name | SM 13:1;2O |
| Classification | Sphingolipids [SP] |
| Comments | Sphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 408.238923911 u |
| Formula | C18H37N2O6P |
| InChI | InChI=1S/C18H37N2O6P/c1-6-8-10-11-17(21)16(19-18(22)12-9-7-2)15-26-27(23,24)25-14-13-20(3,4)5/h10-11,16-17,21H,6-9,12-15H2,1-5H3,(H-,19,22,23,24)/b11-10+ |
| InChIKey | WQDZSNJBOGLSMW-ZHACJKMWNA-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+Na]+ |
| SMILES | CCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)\C=C\CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |