| SpectraBase Spectrum ID |
Aq4Afaw1IU7 |
| Name |
SL 21:0;O/26:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
797.656710822 u |
| Formula |
C47H91NO6S |
| InChI |
InChI=1S/C47H91NO6S/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-46(50)47(51)48-44(43-55(52,53)54)45(49)41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h22-23,25-26,44-46,49-50H,3-21,24,27-43H2,1-2H3,(H,48,51)(H,52,53,54)/b23-22-,26-25- |
| InChIKey |
LIAWQVBFODFMIT-GKKPSEFHNA-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 |
CCCCCCCCCCCCCCCCCCC(O)C(CS(O)(=O)=O)NC(=O)C(O)CCCCCCCC\C=C/C\C=C/CCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
