| SpectraBase Spectrum ID |
2JIJ5uzcrid |
| Name |
SL 18:3;O/17:0;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
627.453259985 u |
| Formula |
C35H65NO6S |
| InChI |
InChI=1S/C35H65NO6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-43(40,41)42)36-35(39)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,19,21,27,29,32-34,37-38H,3-10,12,14-18,20,22-26,28,30-31H2,1-2H3,(H,36,39)(H,40,41,42)/b13-11+,21-19+,29-27+ |
| InChIKey |
ONBUGASXSOXREO-MDXWXXHSNA-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 |
CCCCCCCCCCCCCCCC(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 |
