| SpectraBase Spectrum ID |
AkqaA9pArwB |
| Name |
SL 20:3;O/22:0;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfonolipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
725.562810436 u |
| Formula |
C42H79NO6S |
| InChI |
InChI=1S/C42H79NO6S/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-41(45)42(46)43-39(38-50(47,48)49)40(44)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h16,18,26,28,34,36,39-41,44-45H,3-15,17,19-25,27,29-33,35,37-38H2,1-2H3,(H,43,46)(H,47,48,49)/b18-16+,28-26+,36-34+ |
| InChIKey |
DETVITMRNOEKRH-CXQFQJOSNA-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 |
CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CS(O)(=O)=O)C(O)\C=C\CC\C=C\CC\C=C\CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
