| SpectraBase Spectrum ID |
8ufOkLwMITV |
| Name |
SHexCer 50:1;3O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1019.767049116 u |
| Formula |
C56H109NO12S |
| InChI |
InChI=1S/C56H109NO12S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-50(60)55(63)57-48(49(59)44-42-6-4-2)47-67-56-53(62)54(69-70(64,65)66)52(61)51(46-58)68-56/h24-25,48-54,56,58-62H,3-23,26-47H2,1-2H3,(H,57,63)(H,64,65,66)/b25-24- |
| InChIKey |
NNFXZACTVMVGAF-IZHYLOQSNA-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 |
CCCCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCC(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 |
