| SpectraBase Spectrum ID |
IzsRA6TY94x |
| Name |
SL 25:1;O/18:5 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
717.536595688 u |
| Formula |
C43H75NO5S |
| InChI |
InChI=1S/C43H75NO5S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-38-42(45)41(40-50(47,48)49)44-43(46)39-37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,24,29,31,35-38,41-42,45H,3-5,7,9-11,13,15-17,19-23,25-28,30,32-34,39-40H2,1-2H3,(H,44,46)(H,47,48,49)/b8-6-,14-12-,24-18-,31-29-,37-35-,38-36+ |
| InChIKey |
BLBLLMSIDRGKSR-NEDPNKMONA-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 |
CCCCCCCCCCCCCCCCCCCC\C=C\C(O)C(CS(O)(=O)=O)NC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
