| SpectraBase Spectrum ID |
CBiTXNWPkek |
| Name |
SL 25:0;O/18:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
741.594110565 u |
| Formula |
C43H83NO6S |
| InChI |
InChI=1S/C43H83NO6S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-41(45)40(39-51(48,49)50)44-43(47)42(46)38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h12,14,16,18,40-42,45-46H,3-11,13,15,17,19-39H2,1-2H3,(H,44,47)(H,48,49,50)/b14-12-,18-16- |
| InChIKey |
ROLQFYROPTVUSJ-LLNQCXAONA-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 |
CCCCCCCCCCCCCCCCCCCCCCC(O)C(CS(O)(=O)=O)NC(=O)C(O)CCCCCCC\C=C/C=C\CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
