| SpectraBase Spectrum ID |
DWhzRDxkrlj |
| Name |
SM 31:0;2O/40:1 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1221.146627647 u |
| Formula |
C76H153N2O6P |
| InChI |
InChI=1S/C76H153N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-54-56-58-60-62-64-66-68-70-76(80)77-74(73-84-85(81,82)83-72-71-78(3,4)5)75(79)69-67-65-63-61-59-57-55-53-51-49-47-45-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h24,26,74-75,79H,6-23,25,27-73H2,1-5H3,(H-,77,80,81,82)/b26-24- |
| InChIKey |
GCIRHFFVVXKKOC-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+CH3COO]- |
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
