| SpectraBase Compound ID | FVSJENNyElD |
|---|---|
| InChI | InChI=1S/C21H45N2O6P/c1-6-8-10-11-12-13-14-20(24)19(22-21(25)15-9-7-2)18-29-30(26,27)28-17-16-23(3,4)5/h19-20,24H,6-18H2,1-5H3,(H-,22,25,26,27) |
| InChIKey | VRQKTKWVVWGERC-UHFFFAOYNA-N |
| Mol Weight | 452.6 g/mol |
| Molecular Formula | C21H45N2O6P |
| Exact Mass | 452.301524 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5TpSYwyQ7MH |
|---|---|
| Name | SM 11:0;2O/5:0 |
| Classification | Sphingolipids [SP] |
| Comments | Sphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 452.301524169 u |
| Formula | C21H45N2O6P |
| InChI | InChI=1S/C21H45N2O6P/c1-6-8-10-11-12-13-14-20(24)19(22-21(25)15-9-7-2)18-29-30(26,27)28-17-16-23(3,4)5/h19-20,24H,6-18H2,1-5H3,(H-,22,25,26,27) |
| InChIKey | VRQKTKWVVWGERC-UHFFFAOYNA-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+HCOO]- |
| SMILES | CCCCCCCCC(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 |