| SpectraBase Spectrum ID |
6UB6NFA5RDN |
| Name |
SHexCer 23:1;2O/27:1 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1001.756484432 u |
| Formula |
C56H107NO11S |
| InChI |
InChI=1S/C56H107NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-44-46-52(60)57-49(48-66-56-54(62)55(68-69(63,64)65)53(61)51(47-58)67-56)50(59)45-43-41-39-37-35-33-31-29-22-20-18-16-14-12-10-8-6-4-2/h26-27,43,45,49-51,53-56,58-59,61-62H,3-25,28-42,44,46-48H2,1-2H3,(H,57,60)(H,63,64,65)/b27-26-,45-43+ |
| InChIKey |
QMLJWUYYGIRGKG-OJJQYHTONA-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 |
CCCCCCCCCCCCCCCCCC\C=C\C(O)C(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)NC(=O)CCCCCCCCCC\C=C/CCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
