| SpectraBase Spectrum ID |
4x0AxOEs7Km |
| Name |
SHexCer 11:0;2O/19:1;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/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-30(40)35(43)37-28(29(39)24-22-20-10-8-6-4-2)27-47-36-33(42)34(49-50(44,45)46)32(41)31(26-38)48-36/h15-16,28-34,36,38-42H,3-14,17-27H2,1-2H3,(H,37,43)(H,44,45,46)/b16-15- |
| InChIKey |
JGNIORHMHCCPIU-NXVVXOECNA-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 |
CCCCCCCCC\C=C/CCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)C(O)CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
