| SpectraBase Spectrum ID |
Fs2VBYUSgTi |
| Name |
SHexCer 20:0;2O/15:0;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
811.547948214 u |
| Formula |
C41H81NO12S |
| InChI |
InChI=1S/C41H81NO12S/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(44)33(32-52-41-38(47)39(54-55(49,50)51)37(46)36(31-43)53-41)42-40(48)35(45)30-28-26-24-22-19-14-12-10-8-6-4-2/h33-39,41,43-47H,3-32H2,1-2H3,(H,42,48)(H,49,50,51) |
| InChIKey |
WZTALCUFSQARKP-UHFFFAOYNA-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 |
CCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)NC(=O)C(O)CCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
