| SpectraBase Spectrum ID |
7Dyx3d92g9I |
| Name |
SHexCer 12:0;2O/12:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
655.360147441 u |
| Formula |
C30H57NO12S |
| InChI |
InChI=1S/C30H57NO12S/c1-3-5-7-9-11-13-15-17-19-24(34)29(37)31-22(23(33)18-16-14-12-10-8-6-4-2)21-41-30-27(36)28(43-44(38,39)40)26(35)25(20-32)42-30/h13,15,22-28,30,32-36H,3-12,14,16-21H2,1-2H3,(H,31,37)(H,38,39,40)/b15-13- |
| InChIKey |
SVRJJEMLELJRBZ-SQFISAMPNA-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 |
CCCCCCCCCC(O)C(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)NC(=O)C(O)CC\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
