| SpectraBase Spectrum ID |
LvXbr8Acuws |
| Name |
SL 13:1;O/18:5 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
549.348794915 u |
| Formula |
C31H51NO5S |
| InChI |
InChI=1S/C31H51NO5S/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-31(34)32-29(28-38(35,36)37)30(33)26-24-22-20-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,23-26,29-30,33H,3-4,6,8-10,12,14,17,20-22,27-28H2,1-2H3,(H,32,34)(H,35,36,37)/b7-5-,13-11-,16-15-,19-18-,25-23-,26-24+ |
| InChIKey |
DAJNNBYNDOPWFF-VCDFWKASNA-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 |
CCCCCCCC\C=C\C(O)C(CS(O)(=O)=O)NC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
