| SpectraBase Spectrum ID |
LSgzT3xSXGM |
| Name |
SL 14:3;O/19:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
597.406309792 u |
| Formula |
C33H59NO6S |
| InChI |
InChI=1S/C33H59NO6S/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-32(36)33(37)34-30(29-41(38,39)40)31(35)27-25-23-21-19-12-10-8-6-4-2/h4,6,12,16-17,19,25,27,30-32,35-36H,3,5,7-11,13-15,18,20-24,26,28-29H2,1-2H3,(H,34,37)(H,38,39,40)/b6-4+,17-16-,19-12+,27-25+ |
| InChIKey |
XEVRPKLNMTYLAX-UTKWIHHUNA-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 |
CCCCCCCCC\C=C/CCCCCCC(O)C(=O)NC(CS(O)(=O)=O)C(O)\C=C\CC\C=C\CC\C=C\C |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
