| SpectraBase Spectrum ID |
7CVOvtMvwsS |
| Name |
SL 16:3;O/18:5 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
587.364444980 u |
| Formula |
C34H53NO5S |
| InChI |
InChI=1S/C34H53NO5S/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-34(37)35-32(31-41(38,39)40)33(36)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7-8,10-11,13,16-17,19-22,26-29,32-33,36H,3-4,6,9,12,14-15,18,23-25,30-31H2,1-2H3,(H,35,37)(H,38,39,40)/b7-5-,10-8+,13-11-,17-16-,21-19+,22-20-,28-26-,29-27+ |
| InChIKey |
CLXLHQPJSJLBJV-PYHLXFAUNA-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 |
CCC\C=C\CC\C=C\CC\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 |
