| SpectraBase Spectrum ID |
1E8cBuVxbgE |
| Name |
SM 31:2;2O/3:0 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
700.551925199 u |
| Formula |
C39H77N2O6P |
| InChI |
InChI=1S/C39H77N2O6P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-38(42)37(40-39(43)7-2)36-47-48(44,45)46-35-34-41(3,4)5/h28-29,32-33,37-38,42H,6-27,30-31,34-36H2,1-5H3,(H-,40,43,44,45)/b29-28+,33-32+ |
| InChIKey |
KEKWPHXKRUPRII-NIAPBWAINA-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 |
CCCCCCCCCCCCCCCCCCCCCC\C=C\CC\C=C\C(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
