| SpectraBase Spectrum ID |
ItvD8JXRNFd |
| Name |
SL 12:0;O/13:1 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
475.333144851 u |
| Formula |
C25H49NO5S |
| InChI |
InChI=1S/C25H49NO5S/c1-3-5-7-9-11-12-13-15-17-19-21-25(28)26-23(22-32(29,30)31)24(27)20-18-16-14-10-8-6-4-2/h7,9,23-24,27H,3-6,8,10-22H2,1-2H3,(H,26,28)(H,29,30,31)/b9-7- |
| InChIKey |
ZHYRKYAFAFCYOJ-CLFYSBASNA-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 |
CCCCCCCCCC(O)C(CS(O)(=O)=O)NC(=O)CCCCCCC\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
