| SpectraBase Spectrum ID |
B1TVb2f3MCd |
| Name |
SHexCer 33:1;3O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
781.500998021 u |
| Formula |
C39H75NO12S |
| InChI |
InChI=1S/C39H75NO12S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-33(43)38(46)40-31(32(42)27-25-6-4-2)30-50-39-36(45)37(52-53(47,48)49)35(44)34(29-41)51-39/h17-18,31-37,39,41-45H,3-16,19-30H2,1-2H3,(H,40,46)(H,47,48,49)/b18-17- |
| InChIKey |
IKDLVZPNYLEENT-ZCXUNETKNA-N |
| Ion Polarity |
N |
| 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 |
CCCCCCCCCCCCC\C=C/CCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)C(O)CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
