| SpectraBase Spectrum ID |
FtcRCc3aVEe |
| Name |
SHexCer 16:1;2O/27:1 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
903.646933982 u |
| Formula |
C49H93NO11S |
| InChI |
InChI=1S/C49H93NO11S/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(53)50-42(43(52)38-36-34-32-30-28-14-12-10-8-6-4-2)41-59-49-47(55)48(61-62(56,57)58)46(54)44(40-51)60-49/h22-23,36,38,42-44,46-49,51-52,54-55H,3-21,24-35,37,39-41H2,1-2H3,(H,50,53)(H,56,57,58)/b23-22-,38-36+ |
| InChIKey |
YXZVDEVTLNTJMM-HVZKQDKLNA-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 |
CCCCCCCCCCCCCC\C=C/CCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)C(O)\C=C\CCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
