| SpectraBase Spectrum ID |
7I3PU73XLxY |
| Name |
SM 13:1;2O/18:5 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
650.442374749 u |
| Formula |
C36H63N2O6P |
| InChI |
InChI=1S/C36H63N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-24-26-28-30-36(40)37-34(33-44-45(41,42)43-32-31-38(3,4)5)35(39)29-27-25-23-15-13-11-9-7-2/h8,10,14,16,18-19,21-22,26-29,34-35,39H,6-7,9,11-13,15,17,20,23-25,30-33H2,1-5H3,(H-,37,40,41,42)/b10-8-,16-14-,19-18-,22-21-,28-26-,29-27+ |
| InChIKey |
RBYUJGSVFMKMTP-RKVHEKMVNA-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 |
CCCCCCCC\C=C\C(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
