| SpectraBase Spectrum ID |
D5RILZA61VZ |
| Name |
SHexCer 21:0;2O/19:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
879.610548472 u |
| Formula |
C46H89NO12S |
| InChI |
InChI=1S/C46H89NO12S/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39(49)38(37-57-46-43(52)44(59-60(54,55)56)42(51)41(36-48)58-46)47-45(53)40(50)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h20,23,38-44,46,48-52H,3-19,21-22,24-37H2,1-2H3,(H,47,53)(H,54,55,56)/b23-20- |
| InChIKey |
LPXLHQRUTANAPL-ATJXCDBQNA-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+NH4]+ |
| SMILES |
CCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)NC(=O)C(O)CCCCCC\C=C/CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
