| SpectraBase Spectrum ID |
C7BQxdGpPry |
| Name |
SL 21:3;O/13:0;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
613.437609921 u |
| Formula |
C34H63NO6S |
| InChI |
InChI=1S/C34H63NO6S/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-22-24-26-28-32(36)31(30-42(39,40)41)35-34(38)33(37)29-27-25-23-20-12-10-8-6-4-2/h15-16,19,21,26,28,31-33,36-37H,3-14,17-18,20,22-25,27,29-30H2,1-2H3,(H,35,38)(H,39,40,41)/b16-15+,21-19+,28-26+ |
| InChIKey |
MMEYSSPFHLWLKA-INWREXHKNA-N |
| Ion Polarity |
N |
| 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-H]- |
| SMILES |
CCCCCCCCCCCC(O)C(=O)NC(CS(O)(=O)=O)C(O)\C=C\CC\C=C\CC\C=C\CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
