| SpectraBase Spectrum ID |
KWaKmHezc9f |
| Name |
SM 16:1;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
450.285874105 u |
| Formula |
C21H43N2O6P |
| InChI |
InChI=1S/C21H43N2O6P/c1-6-8-10-11-13-15-21(25)22-19(20(24)14-12-9-7-2)18-29-30(26,27)28-17-16-23(3,4)5/h12,14,19-20,24H,6-11,13,15-18H2,1-5H3,(H-,22,25,26,27)/b14-12+ |
| InChIKey |
INQDAVAPNUCECX-WYMLVPIENA-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+Na]+ |
| SMILES |
CCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)\C=C\CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
