| SpectraBase Spectrum ID |
5aS0oUfEmCe |
| Name |
SM 28:0;2O/32:1 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1066.974476938 u |
| Formula |
C65H131N2O6P |
| InChI |
InChI=1S/C65H131N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-55-57-59-65(69)66-63(62-73-74(70,71)72-61-60-67(3,4)5)64(68)58-56-54-52-50-48-46-44-42-40-38-36-29-27-25-23-21-19-17-15-13-11-9-7-2/h24,26,63-64,68H,6-23,25,27-62H2,1-5H3,(H-,66,69,70,71)/b26-24- |
| InChIKey |
SQYSWUWYTFIILW-LCUIJRPUNA-N |
| Ion Polarity |
P |
| 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+H]+ |
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
