| SpectraBase Spectrum ID |
AKgfHrXP1zF |
| Name |
SHexCer 18:0;2O/25:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
921.657498665 u |
| Formula |
C49H95NO12S |
| InChI |
InChI=1S/C49H95NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-43(53)48(56)50-41(42(52)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-60-49-46(55)47(62-63(57,58)59)45(54)44(39-51)61-49/h22-23,41-47,49,51-55H,3-21,24-40H2,1-2H3,(H,50,56)(H,57,58,59)/b23-22- |
| InChIKey |
ICEVYWLQAZAEMU-FCQUAONHNA-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 |
CCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)NC(=O)C(O)CCCCCCCC\C=C/CCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
