| SpectraBase Spectrum ID |
58heZ0MKe4g |
| Name |
SL 23:2;O/24:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
777.630496074 u |
| Formula |
C47H87NO5S |
| InChI |
InChI=1S/C47H87NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-43-47(50)48-45(44-54(51,52)53)46(49)42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h15,17,21,23,32,34,40,42,45-46,49H,3-14,16,18-20,22,24-31,33,35-39,41,43-44H2,1-2H3,(H,48,50)(H,51,52,53)/b17-15-,23-21-,34-32+,42-40+ |
| InChIKey |
DNQZAZOEGOJBSP-XIPIWGBANA-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)CCCCCCCCCCC\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
