| SpectraBase Spectrum ID |
3IRjHR99uhQ |
| Name |
ST 27:1;O;S |
| Classification |
Sterol Lipids [ST] |
| Comments |
Sterol sulfate |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
466.311681131 u |
| Formula |
C27H46O4S |
| InChI |
InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30) |
| InChIKey |
BHYOQNUELFTYRT-UHFFFAOYNA-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 |
CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OS(O)(=O)=O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
