| SpectraBase Spectrum ID |
DSmPbbYoR4e |
| Name |
SL 10:1;O/12:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
447.265459212 u |
| Formula |
C22H41NO6S |
| InChI |
InChI=1S/C22H41NO6S/c1-3-5-7-9-10-11-13-15-17-21(25)22(26)23-19(18-30(27,28)29)20(24)16-14-12-8-6-4-2/h11,13-14,16,19-21,24-25H,3-10,12,15,17-18H2,1-2H3,(H,23,26)(H,27,28,29)/b13-11-,16-14+ |
| InChIKey |
JOVHUAYBKXAHSZ-PPWZGMQJNA-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 |
CCCCCC\C=C/CCC(O)C(=O)NC(CS(O)(=O)=O)C(O)\C=C\CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
