| SpectraBase Spectrum ID |
I9znD9j1D4N |
| Name |
SHexCer 10:0;2O/13:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
641.344497377 u |
| Formula |
C29H55NO12S |
| InChI |
InChI=1S/C29H55NO12S/c1-3-5-7-9-10-11-12-14-16-18-23(33)28(36)30-21(22(32)17-15-13-8-6-4-2)20-40-29-26(35)27(42-43(37,38)39)25(34)24(19-31)41-29/h9-10,21-27,29,31-35H,3-8,11-20H2,1-2H3,(H,30,36)(H,37,38,39)/b10-9- |
| InChIKey |
SBFHVXUEZMRWOS-KTKRTIGZNA-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(O)C(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)NC(=O)C(O)CCCCC\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
