| SpectraBase Spectrum ID |
3Vkn5Jc4OjU |
| Name |
ST 24:1;O4;S |
| Classification |
Sterol Lipids [ST] |
| Comments |
Cholic acid sulfate |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
472.249474795 u |
| Formula |
C24H40O7S |
| InChI |
InChI=1S/C24H40O7S/c1-14(4-9-22(26)27)18-7-8-19-17-6-5-15-12-16(31-32(28,29)30)10-11-23(15,2)20(17)13-21(25)24(18,19)3/h14-21,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 |
| InChIKey |
ARGCPGOJOKCMSW-LLQZFEROSA-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 |
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OS(O)(=O)=O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
