| SpectraBase Spectrum ID |
QnEMRqp9jk |
| Name |
SL 13:1;O/24:3 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
637.473995430 u |
| Formula |
C37H67NO5S |
| InChI |
InChI=1S/C37H67NO5S/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-37(40)38-35(34-44(41,42)43)36(39)32-30-28-26-12-10-8-6-4-2/h14-15,17-18,20-21,30,32,35-36,39H,3-13,16,19,22-29,31,33-34H2,1-2H3,(H,38,40)(H,41,42,43)/b15-14-,18-17-,21-20-,32-30+ |
| InChIKey |
LGQHWFVCFZHINN-WBVGHMSCNA-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 |
CCCCCCCC\C=C\C(O)C(CS(O)(=O)=O)NC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
