| SpectraBase Compound ID | KCMVo07vPfm |
|---|---|
| InChI | InChI=1S/C29H61N2O6P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(32)27(30-29(33)7-2)26-37-38(34,35)36-25-24-31(3,4)5/h27-28,32H,6-26H2,1-5H3,(H-,30,33,34,35) |
| InChIKey | BNDCSNBWLKJCOK-UHFFFAOYNA-N |
| Mol Weight | 564.8 g/mol |
| Molecular Formula | C29H61N2O6P |
| Exact Mass | 564.426725 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Fcpou86NatJ |
|---|---|
| Name | SM 21:0;2O/3:0 |
| Classification | Sphingolipids [SP] |
| Comments | Sphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 564.426724684 u |
| Formula | C29H61N2O6P |
| InChI | InChI=1S/C29H61N2O6P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(32)27(30-29(33)7-2)26-37-38(34,35)36-25-24-31(3,4)5/h27-28,32H,6-26H2,1-5H3,(H-,30,33,34,35) |
| InChIKey | BNDCSNBWLKJCOK-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+CH3COO]- |
| SMILES | CCCCCCCCCCCCCCCCCCC(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |