| SpectraBase Spectrum ID |
6hguP1WB9TE |
| Name |
SHexCer 21:3;2O/16:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
829.500998021 u |
| Formula |
C43H75NO12S |
| InChI |
InChI=1S/C43H75NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-36(46)35(34-54-43-40(49)41(56-57(51,52)53)39(48)38(33-45)55-43)44-42(50)37(47)32-30-28-26-24-21-16-14-12-10-8-6-4-2/h17-18,21-24,28-31,35-41,43,45-49H,3-16,19-20,25-27,32-34H2,1-2H3,(H,44,50)(H,51,52,53)/b18-17+,23-22+,24-21-,30-28-,31-29+ |
| InChIKey |
FMRDQBJSCXKIQA-BGIYBIHWNA-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\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 |
