| SpectraBase Spectrum ID |
9PsmjFEVjzz |
| Name |
ST 29:2;O;S |
| Classification |
Sterol Lipids [ST] |
| Comments |
Sterol sulfate |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
492.327331196 u |
| Formula |
C29H48O4S |
| InChI |
InChI=1S/C29H48O4S/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(33-34(30,31)32)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27H,7,11-18H2,1-6H3,(H,30,31,32) |
| InChIKey |
WXMRLOQHICRRPA-UHFFFAOYNA-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 |
CCC(C=CC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OS(O)(=O)=O)C(C)C |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
