| SpectraBase Spectrum ID |
CCQKKeHlh38 |
| Name |
SHexCer 23:0;2O/24:0;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
979.735748987 u |
| Formula |
C53H105NO12S |
| InChI |
InChI=1S/C53H105NO12S/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-47(57)52(60)54-45(44-64-53-50(59)51(66-67(61,62)63)49(58)48(43-55)65-53)46(56)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h45-51,53,55-59H,3-44H2,1-2H3,(H,54,60)(H,61,62,63) |
| InChIKey |
BOWDOCRYMMRAJO-UHFFFAOYNA-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 |
CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)C(O)CCCCCCCCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
