| SpectraBase Spectrum ID |
66C5GrD3Wj1 |
| Name |
SL 26:2;O/21:0 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
781.661796203 u |
| Formula |
C47H91NO5S |
| InChI |
InChI=1S/C47H91NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-46(49)45(44-54(51,52)53)48-47(50)43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h32,34,40,42,45-46,49H,3-31,33,35-39,41,43-44H2,1-2H3,(H,48,50)(H,51,52,53)/b34-32+,42-40+ |
| InChIKey |
VQBLCRNOPIDVIS-KBYGSKCXNA-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 |
CCCCCCCCCCCCCCCCCCCCC(=O)NC(CS(O)(=O)=O)C(O)\C=C\CC\C=C\CCCCCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
