| SpectraBase Spectrum ID |
3zyTvWPgJhF |
| Name |
SM 53:3;3O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
980.828540978 u |
| Formula |
C58H113N2O7P |
| InChI |
InChI=1S/C58H113N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-57(62)59-55(54-67-68(64,65)66-53-52-60(3,4)5)58(63)56(61)50-48-46-44-42-40-19-17-15-13-11-9-7-2/h7,9,15,17,42,44,55-56,58,61,63H,6,8,10-14,16,18-41,43,45-54H2,1-5H3,(H-,59,62,64,65)/b9-7+,17-15+,44-42+ |
| InChIKey |
VYBMEZSSGUACJQ-JPKBTPEGNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)C(O)CCC\C=C\CC\C=C\CC\C=C\C |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
