| SpectraBase Spectrum ID |
HMN6Mkfp5wv |
| Name |
SHexCer 26:3;2O/16:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
899.579248343 u |
| Formula |
C48H85NO12S |
| InChI |
InChI=1S/C48H85NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-28-30-32-34-36-41(51)40(39-59-48-45(54)46(61-62(56,57)58)44(53)43(38-50)60-48)49-47(55)42(52)37-35-33-31-29-26-16-14-12-10-8-6-4-2/h22-23,26-29,33-36,40-46,48,50-54H,3-21,24-25,30-32,37-39H2,1-2H3,(H,49,55)(H,56,57,58)/b23-22+,28-27+,29-26-,35-33-,36-34+ |
| InChIKey |
BDCIFDVFRQZAOZ-VZTJPJCJNA-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 |
CCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)NC(=O)C(O)C\C=C/C\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
