| SpectraBase Spectrum ID |
HTv89gpU6s2 |
| Name |
SM 8:1;2O/18:0 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
590.442374749 u |
| Formula |
C31H63N2O6P |
| InChI |
InChI=1S/C31H63N2O6P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-25-31(35)32-29(30(34)24-22-9-7-2)28-39-40(36,37)38-27-26-33(3,4)5/h22,24,29-30,34H,6-21,23,25-28H2,1-5H3,(H-,32,35,36,37)/b24-22+ |
| InChIKey |
XKNVNMHIHRDKCB-ZNTNEXAZNA-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+HCOO]- |
| SMILES |
CCCCCCCCCCCCCCCCCC(=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 |
