| SpectraBase Spectrum ID |
ET89VUa2hwF |
| Name |
ST 24:1;O3;T/14:1 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
691.484560114 u |
| Formula |
C40H69NO6S |
| InChI |
InChI=1S/C40H69NO6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-38(43)47-32-23-25-39(3)31(29-32)18-19-33-35-21-20-34(40(35,4)26-24-36(33)39)30(2)17-22-37(42)41-27-28-48(44,45)46/h8-9,30-36H,5-7,10-29H2,1-4H3,(H,41,42)(H,44,45,46)/b9-8- |
| InChIKey |
JBJIKCYWCPQSSX-HJWRWDBZNA-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 |
CCCC\C=C/CCCCCCCC(=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 |
