| SpectraBase Spectrum ID |
D1NufyLAf2B |
| Name |
SL 11:0;O/26:3 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
639.489645495 u |
| Formula |
C37H69NO5S |
| InChI |
InChI=1S/C37H69NO5S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-37(40)38-35(34-44(41,42)43)36(39)32-30-28-10-8-6-4-2/h13-14,16-17,19-20,35-36,39H,3-12,15,18,21-34H2,1-2H3,(H,38,40)(H,41,42,43)/b14-13-,17-16-,20-19- |
| InChIKey |
KNVHLJBTLXJLAF-BYBPBHJYNA-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 |
CCCCCCCCC(O)C(CS(O)(=O)=O)NC(=O)CCCCCCCCCC\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 |
