| SpectraBase Spectrum ID |
IKcZZiKXbbx |
| Name |
SHexCer 15:3;2O/16:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
745.407097635 u |
| Formula |
C37H63NO12S |
| InChI |
InChI=1S/C37H63NO12S/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31(41)36(44)38-29(30(40)25-23-21-19-17-14-12-10-8-6-4-2)28-48-37-34(43)35(50-51(45,46)47)33(42)32(27-39)49-37/h6,8,14,16-18,22-25,29-35,37,39-43H,3-5,7,9-13,15,19-21,26-28H2,1-2H3,(H,38,44)(H,45,46,47)/b8-6+,17-14+,18-16-,24-22-,25-23+ |
| InChIKey |
XTUGZTJRMLMSRB-NVRCCFPONA-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 |
CCCCCCCC\C=C/C\C=C/CC(O)C(=O)NC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
