| SpectraBase Spectrum ID |
87ehSqnOEsu |
| Name |
SHexCer 21:0;2O/20:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
893.626198536 u |
| Formula |
C47H91NO12S |
| InChI |
InChI=1S/C47H91NO12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(50)39(38-58-47-44(53)45(60-61(55,56)57)43(52)42(37-49)59-47)48-46(54)41(51)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39-45,47,49-53H,3-17,19,21-38H2,1-2H3,(H,48,54)(H,55,56,57)/b20-18- |
| InChIKey |
RNJGXVIMSSEGCF-ZZEZOPTANA-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 |
CCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)NC(=O)C(O)CCCCCCCC\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
