| SpectraBase Spectrum ID |
1M8FQJ74X3Z |
| Name |
SL 18:2;O/22:0 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
683.552245752 u |
| Formula |
C40H77NO5S |
| InChI |
InChI=1S/C40H77NO5S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(43)41-38(37-47(44,45)46)39(42)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h25,27,33,35,38-39,42H,3-24,26,28-32,34,36-37H2,1-2H3,(H,41,43)(H,44,45,46)/b27-25+,35-33+ |
| InChIKey |
OUVYVOZAKNLKGZ-MXBGQREFNA-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 |
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CS(O)(=O)=O)C(O)\C=C\CC\C=C\CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
