| SpectraBase Spectrum ID |
4L3WQtGVedK |
| Name |
SHexCer 21:1;2O/20:1 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
875.615633853 u |
| Formula |
C47H89NO11S |
| InChI |
InChI=1S/C47H89NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(51)48-40(39-57-47-45(53)46(59-60(54,55)56)44(52)42(38-49)58-47)41(50)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,34,36,40-42,44-47,49-50,52-53H,3-16,18,20-33,35,37-39H2,1-2H3,(H,48,51)(H,54,55,56)/b19-17-,36-34+ |
| InChIKey |
VTJPNIYZTALKOC-DZMTWGGTNA-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 |
CCCCCCCCCCCCCCCC\C=C\C(O)C(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)NC(=O)CCCCCCCCC\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
