| SpectraBase Spectrum ID |
3cQStxCdkCh |
| Name |
SHexCer 23:3;2O/16:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
857.532298150 u |
| Formula |
C45H79NO12S |
| InChI |
InChI=1S/C45H79NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-38(48)37(36-56-45-42(51)43(58-59(53,54)55)41(50)40(35-47)57-45)46-44(52)39(49)34-32-30-28-26-23-16-14-12-10-8-6-4-2/h19-20,23-26,30-33,37-43,45,47-51H,3-18,21-22,27-29,34-36H2,1-2H3,(H,46,52)(H,53,54,55)/b20-19+,25-24+,26-23-,32-30-,33-31+ |
| InChIKey |
YHEVQEXELYECGM-DMHXZGSWNA-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\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)NC(=O)C(O)C\C=C/C\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
