| SpectraBase Spectrum ID |
Br0m7FEeLGp |
| Name |
SL 22:0;O/18:1 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
685.567895817 u |
| Formula |
C40H79NO5S |
| InChI |
InChI=1S/C40H79NO5S/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-39(42)38(37-47(44,45)46)41-40(43)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h18,21,38-39,42H,3-17,19-20,22-37H2,1-2H3,(H,41,43)(H,44,45,46)/b21-18- |
| InChIKey |
WPRCCQLKPSKWOO-UZYVYHOENA-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(O)C(CS(O)(=O)=O)NC(=O)CCCCCCC\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
