| SpectraBase Spectrum ID |
55MUw1lwP3S |
| Name |
SHexCer 25:0;2O/24:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1005.751399051 u |
| Formula |
C55H107NO12S |
| InChI |
InChI=1S/C55H107NO12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-48(58)47(46-66-55-52(61)53(68-69(63,64)65)51(60)50(45-57)67-55)56-54(62)49(59)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h26,28,47-53,55,57-61H,3-25,27,29-46H2,1-2H3,(H,56,62)(H,63,64,65)/b28-26- |
| InChIKey |
DZPOCKLNECTPJG-SGEDCAFJNA-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+NH4]+ |
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)NC(=O)C(O)CCCCCCCC\C=C/CCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
