| SpectraBase Spectrum ID |
JREYhmUWbWu |
| Name |
SHexCer 21:1;2O/26:1 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
959.709534239 u |
| Formula |
C53H101NO11S |
| InChI |
InChI=1S/C53H101NO11S/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-49(57)54-46(45-63-53-51(59)52(65-66(60,61)62)50(58)48(44-55)64-53)47(56)42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h25-26,40,42,46-48,50-53,55-56,58-59H,3-24,27-39,41,43-45H2,1-2H3,(H,54,57)(H,60,61,62)/b26-25-,42-40+ |
| InChIKey |
NKXWUFZMFVUFOT-ZTXQUSPONA-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/CCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
