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ST 29:2;O;S
SpectraBase Compound ID XZceHpm8ty
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
Mol Weight 492.8 g/mol
Molecular Formula C29H48O4S
Exact Mass 492.327331 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 3IRneRR7bav
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 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 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