| SpectraBase Spectrum ID |
5qx1X0TCWy3 |
| Name |
SM 35:5;3O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
724.515539690 u |
| Formula |
C40H73N2O7P |
| InChI |
InChI=1S/C40H73N2O7P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-39(44)41-37(36-49-50(46,47)48-35-34-42(3,4)5)40(45)38(43)32-30-28-26-24-22-19-17-15-13-11-9-7-2/h7,9,12,14-15,17-18,20,24,26,37-38,40,43,45H,6,8,10-11,13,16,19,21-23,25,27-36H2,1-5H3,(H-,41,44,46,47)/b9-7+,14-12-,17-15+,20-18-,26-24+ |
| InChIKey |
KWMVEIWTVWYVBL-KZCUYLSNNA-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 |
CCCC\C=C/C\C=C/CCCCCCCC(=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 |
