| SpectraBase Compound ID | D4EHFq4oGey |
|---|---|
| InChI | InChI=1S/C18H39N2O6P/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/h16-17,21H,6-15H2,1-5H3,(H-,19,22,23,24) |
| InChIKey | ADHZFLBOWFWQFS-UHFFFAOYNA-N |
| Mol Weight | 410.5 g/mol |
| Molecular Formula | C18H39N2O6P |
| Exact Mass | 410.254574 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 267RjoAYApS |
|---|---|
| Name | SM 13:0;2O |
| Classification | Sphingolipids [SP] |
| Comments | Sphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 410.254573976 u |
| Formula | C18H39N2O6P |
| InChI | InChI=1S/C18H39N2O6P/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/h16-17,21H,6-15H2,1-5H3,(H-,19,22,23,24) |
| InChIKey | ADHZFLBOWFWQFS-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+Na]+ |
| SMILES | CCCCCC(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |