| SpectraBase Spectrum ID |
JGjexk6glBY |
| Name |
SL 21:3;O/15:0;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
641.468910049 u |
| Formula |
C36H67NO6S |
| InChI |
InChI=1S/C36H67NO6S/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-30-34(38)33(32-44(41,42)43)37-36(40)35(39)31-29-27-25-23-20-14-12-10-8-6-4-2/h16-17,21-22,28,30,33-35,38-39H,3-15,18-20,23-27,29,31-32H2,1-2H3,(H,37,40)(H,41,42,43)/b17-16+,22-21+,30-28+ |
| InChIKey |
BPYBICKPYGUIHD-NKMNZTKONA-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 |
CCCCCCCCCCCCCC(O)C(=O)NC(CS(O)(=O)=O)C(O)\C=C\CC\C=C\CC\C=C\CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
