| SpectraBase Spectrum ID |
EqOdQgrknMR |
| Name |
SL 14:3;O/18:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
583.390659727 u |
| Formula |
C32H57NO6S |
| InChI |
InChI=1S/C32H57NO6S/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-31(35)32(36)33-29(28-40(37,38)39)30(34)26-24-22-20-18-12-10-8-6-4-2/h4,6,12-14,18,24,26,29-31,34-35H,3,5,7-11,15-17,19-23,25,27-28H2,1-2H3,(H,33,36)(H,37,38,39)/b6-4+,14-13-,18-12+,26-24+ |
| InChIKey |
JDDINEIOHMRMJR-DLGNBOSZNA-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 |
CCCCCC\C=C/CCCCCCCCC(O)C(=O)NC(CS(O)(=O)=O)C(O)\C=C\CC\C=C\CC\C=C\C |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
