| SpectraBase Spectrum ID |
CDxqAhtoBha |
| Name |
SHexCer 16:0;2O/14:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
739.454047828 u |
| Formula |
C36H69NO12S |
| InChI |
InChI=1S/C36H69NO12S/c1-3-5-7-9-11-13-15-17-18-20-22-24-29(39)28(37-35(43)30(40)25-23-21-19-16-14-12-10-8-6-4-2)27-47-36-33(42)34(49-50(44,45)46)32(41)31(26-38)48-36/h10,12,28-34,36,38-42H,3-9,11,13-27H2,1-2H3,(H,37,43)(H,44,45,46)/b12-10- |
| InChIKey |
COEJUSZTWCOXSN-BENRWUELNA-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(O)C(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)NC(=O)C(O)CCCCCC\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
