| SpectraBase Spectrum ID |
Jrkqldw1nw |
| Name |
SL 13:2;O/19:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
567.395745108 u |
| Formula |
C32H57NO5S |
| InChI |
InChI=1S/C32H57NO5S/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-32(35)33-30(29-39(36,37)38)31(34)27-25-23-21-12-10-8-6-4-2/h10,12-14,16-17,25,27,30-31,34H,3-9,11,15,18-24,26,28-29H2,1-2H3,(H,33,35)(H,36,37,38)/b12-10+,14-13-,17-16-,27-25+ |
| InChIKey |
JPTFNCRZPLWDGK-YMDGAMNKNA-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 |
CCCCCC\C=C/C\C=C/CCCCCCCC(=O)NC(CS(O)(=O)=O)C(O)\C=C\CC\C=C\CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
