| SpectraBase Spectrum ID |
K1QQ4TwZzbq |
| Name |
SM 33:0;2O/42:1 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1277.209227904 u |
| Formula |
C80H161N2O6P |
| InChI |
InChI=1S/C80H161N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-37-38-39-40-41-42-43-44-45-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-80(84)81-78(77-88-89(85,86)87-76-75-82(3,4)5)79(83)73-71-69-67-65-63-61-59-57-55-53-51-49-47-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h24,26,78-79,83H,6-23,25,27-77H2,1-5H3,(H-,81,84,85,86)/b26-24- |
| InChIKey |
VQKPZYGVUJWEAL-LCUIJRPUNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
