| SpectraBase Spectrum ID |
4sjM29ULnjr |
| Name |
SM 24:1;2O/20:0 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
842.724075908 u |
| Formula |
C49H99N2O6P |
| InChI |
InChI=1S/C49H99N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-48(52)47(46-57-58(54,55)56-45-44-51(3,4)5)50-49(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h40,42,47-48,52H,6-39,41,43-46H2,1-5H3,(H-,50,53,54,55)/b42-40+ |
| InChIKey |
CHEKCQXWLPCOOH-MZBAEZDSNA-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\C=C\C(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
