| SpectraBase Spectrum ID |
A9sQ0Cl2Wkn |
| Name |
SL 12:2;O/17:1 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
527.364444980 u |
| Formula |
C29H53NO5S |
| InChI |
InChI=1S/C29H53NO5S/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-25-29(32)30-27(26-36(33,34)35)28(31)24-22-20-18-10-8-6-4-2/h8,10,13-14,22,24,27-28,31H,3-7,9,11-12,15-21,23,25-26H2,1-2H3,(H,30,32)(H,33,34,35)/b10-8+,14-13-,24-22+ |
| InChIKey |
ZSQIJINJSYVBJS-PXGXFNNWNA-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 |
CCCCCCC\C=C/CCCCCCCC(=O)NC(CS(O)(=O)=O)C(O)\C=C\CC\C=C\CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
