| SpectraBase Spectrum ID |
2m7UUwf7wuF |
| Name |
SL 13:0;O/16:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
545.375009663 u |
| Formula |
C29H55NO6S |
| InChI |
InChI=1S/C29H55NO6S/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-28(32)29(33)30-26(25-37(34,35)36)27(31)23-21-19-17-12-10-8-6-4-2/h15-16,20,22,26-28,31-32H,3-14,17-19,21,23-25H2,1-2H3,(H,30,33)(H,34,35,36)/b16-15-,22-20- |
| InChIKey |
MRTMQJRXUUSIDO-GEECITGANA-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+H]+ |
| SMILES |
CCCCCCCCCCC(O)C(CS(O)(=O)=O)NC(=O)C(O)C\C=C/C\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
