| SpectraBase Spectrum ID |
KYTsZQpyy1Y |
| Name |
SHexCer 18:3;2O/16:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
787.454047828 u |
| Formula |
C40H69NO12S |
| InChI |
InChI=1S/C40H69NO12S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-51-40-37(46)38(53-54(48,49)50)36(45)35(30-42)52-40)41-39(47)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,18-21,25-28,32-38,40,42-46H,3-10,12,14-17,22-24,29-31H2,1-2H3,(H,41,47)(H,48,49,50)/b13-11+,20-19+,21-18-,27-25-,28-26+ |
| InChIKey |
LBTBHFVBXRSTDR-UYWLYTCGNA-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 |
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\CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
