| SpectraBase Spectrum ID |
NoQb89E7b5 |
| Name |
SL 26:2;O/26:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
847.708746396 u |
| Formula |
C52H97NO5S |
| InChI |
InChI=1S/C52H97NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-48-52(55)53-50(49-59(56,57)58)51(54)47-45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21,23,37,39,45,47,50-51,54H,3-14,16,18-20,22,24-36,38,40-44,46,48-49H2,1-2H3,(H,53,55)(H,56,57,58)/b17-15-,23-21-,39-37+,47-45+ |
| InChIKey |
KEAGDFSYAFWVDO-GXMRUXKANA-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+H]+ |
| SMILES |
CCCCCCCCCCCCCCCCC\C=C\CC\C=C\C(O)C(CS(O)(=O)=O)NC(=O)CCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
