| SpectraBase Spectrum ID |
B8ExduxlRdc |
| Name |
ST 24:1;O3;T/21:1 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
789.594110565 u |
| Formula |
C47H83NO6S |
| InChI |
InChI=1S/C47H83NO6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-45(50)54-39-30-32-46(3)38(36-39)25-26-40-42-28-27-41(47(42,4)33-31-43(40)46)37(2)24-29-44(49)48-34-35-55(51,52)53/h13-14,37-43H,5-12,15-36H2,1-4H3,(H,48,49)(H,51,52,53)/b14-13- |
| InChIKey |
SKLGMXBKPZNXNC-YPKPFQOONA-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 |
CCCCCCCCC\C=C/CCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(O)=NCCS(O)(=O)=O)C4(C)CCC23)C1 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
