| SpectraBase Spectrum ID |
FpOkToJOgrp |
| Name |
SHexCer 24:0;2O/12:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
823.547948214 u |
| Formula |
C42H81NO12S |
| InChI |
InChI=1S/C42H81NO12S/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-26-28-30-35(45)34(43-41(49)36(46)31-29-27-24-12-10-8-6-4-2)33-53-42-39(48)40(55-56(50,51)52)38(47)37(32-44)54-42/h24,27,34-40,42,44-48H,3-23,25-26,28-33H2,1-2H3,(H,43,49)(H,50,51,52)/b27-24- |
| InChIKey |
YWLZOVZSNUAFEL-PNHLSOANNA-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 |
CCCCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)NC(=O)C(O)CC\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
