| SpectraBase Spectrum ID |
KwF01oRQy5V |
| Name |
SHexCer 21:1;2O/34:1 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1071.834734754 u |
| Formula |
C61H117NO11S |
| InChI |
InChI=1S/C61H117NO11S/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-57(65)62-54(53-71-61-59(67)60(73-74(68,69)70)58(66)56(52-63)72-61)55(64)50-48-46-44-42-40-38-36-20-18-16-14-12-10-8-6-4-2/h25-26,48,50,54-56,58-61,63-64,66-67H,3-24,27-47,49,51-53H2,1-2H3,(H,62,65)(H,68,69,70)/b26-25-,50-48+ |
| InChIKey |
HUNAHYMHHLVVGX-WPTHZDFSNA-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)CCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
