| SpectraBase Spectrum ID |
9Vw05zs9vUK |
| Name |
SL 23:2;O/26:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
805.661796203 u |
| Formula |
C49H91NO5S |
| InChI |
InChI=1S/C49H91NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-45-49(52)50-47(46-56(53,54)55)48(51)44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h15,17,21,23,34,36,42,44,47-48,51H,3-14,16,18-20,22,24-33,35,37-41,43,45-46H2,1-2H3,(H,50,52)(H,53,54,55)/b17-15-,23-21-,36-34+,44-42+ |
| InChIKey |
CKYQJAIIDSYGDU-QOXAZZEVNA-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+NH4]+ |
| SMILES |
CCCCCCCCCCCCCC\C=C\CC\C=C\C(O)C(CS(O)(=O)=O)NC(=O)CCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
