| SpectraBase Spectrum ID |
5sViud5zMIn |
| Name |
SL 23:3;O/12:0;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
627.453259985 u |
| Formula |
C35H65NO6S |
| InChI |
InChI=1S/C35H65NO6S/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-25-27-29-33(37)32(31-43(40,41)42)36-35(39)34(38)30-28-26-23-12-10-8-6-4-2/h17-18,21-22,27,29,32-34,37-38H,3-16,19-20,23-26,28,30-31H2,1-2H3,(H,36,39)(H,40,41,42)/b18-17+,22-21+,29-27+ |
| InChIKey |
ZNQWEUVPMJKNFP-PKDCEOECNA-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\C=C\CC\C=C\CC\C=C\C(O)C(CS(O)(=O)=O)NC(=O)C(O)CCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
