| SpectraBase Spectrum ID |
2GbzT7ehM2k |
| Name |
SL 18:3;O/25:0;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
739.578460500 u |
| Formula |
C43H81NO6S |
| InChI |
InChI=1S/C43H81NO6S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43(47)44-40(39-51(48,49)50)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h12,14,27,29,35,37,40-42,45-46H,3-11,13,15-26,28,30-34,36,38-39H2,1-2H3,(H,44,47)(H,48,49,50)/b14-12+,29-27+,37-35+ |
| InChIKey |
NSNNLFDCWFZJFL-HWGMDQJZNA-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+NH4]+ |
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CS(O)(=O)=O)C(O)\C=C\CC\C=C\CC\C=C\CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
