| SpectraBase Spectrum ID |
5MzarDWJdyj |
| Name |
SHexCer 12:0;2O/13:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
669.375797506 u |
| Formula |
C31H59NO12S |
| InChI |
InChI=1S/C31H59NO12S/c1-3-5-7-9-11-12-14-16-18-20-25(35)30(38)32-23(24(34)19-17-15-13-10-8-6-4-2)22-42-31-28(37)29(44-45(39,40)41)27(36)26(21-33)43-31/h9,11,23-29,31,33-37H,3-8,10,12-22H2,1-2H3,(H,32,38)(H,39,40,41)/b11-9- |
| InChIKey |
QALKZRJYYMJNDJ-LUAWRHEFNA-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 |
CCCCCCCCCC(O)C(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)NC(=O)C(O)CCCCC\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
