| SpectraBase Spectrum ID |
2tTZJ0yZXQN |
| Name |
SHexCer 20:1;3O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
599.297547184 u |
| Formula |
C26H49NO12S |
| InChI |
InChI=1S/C26H49NO12S/c1-3-5-7-8-9-10-11-13-15-20(30)25(33)27-18(19(29)14-12-6-4-2)17-37-26-23(32)24(39-40(34,35)36)22(31)21(16-28)38-26/h10-11,18-24,26,28-32H,3-9,12-17H2,1-2H3,(H,27,33)(H,34,35,36)/b11-10- |
| InChIKey |
IVQKIQMRMZQYFL-KHPPLWFENA-N |
| Ion Polarity |
N |
| 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 |
CCCCCC\C=C/CCC(O)C(=O)NC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)C(O)CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
