| SpectraBase Spectrum ID |
67uhA9thhae |
| Name |
SL 16:3;O/13:0 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
527.364444980 u |
| Formula |
C29H53NO5S |
| InChI |
InChI=1S/C29H53NO5S/c1-3-5-7-9-11-13-15-16-18-20-22-24-28(31)27(26-36(33,34)35)30-29(32)25-23-21-19-17-14-12-10-8-6-4-2/h7,9,15-16,22,24,27-28,31H,3-6,8,10-14,17-21,23,25-26H2,1-2H3,(H,30,32)(H,33,34,35)/b9-7+,16-15+,24-22+ |
| InChIKey |
GXXSVGOCJQQYDC-CWYTUEIPNA-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 |
CCCCCCCCCCCCC(=O)NC(CS(O)(=O)=O)C(O)\C=C\CC\C=C\CC\C=C\CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
