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ST 28:2;O;Hex;FA 8:0
SpectraBase Compound ID 9BBJfZMgdWO
InChI InChI=1S/C42H70O7/c1-8-9-10-11-12-13-36(43)47-25-35-37(44)38(45)39(46)40(49-35)48-30-20-22-41(6)29(24-30)16-17-31-33-19-18-32(42(33,7)23-21-34(31)41)28(5)15-14-27(4)26(2)3/h14-16,26-28,30-35,37-40,44-46H,8-13,17-25H2,1-7H3
InChIKey WSVYCKAYKFRIMW-UHFFFAOYNA-N
Mol Weight 687.0 g/mol
Molecular Formula C42H70O7
Exact Mass 686.512155 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID LyCtmw98BxC
Name ST 28:2;O;Hex;FA 8:0
Classification Sterol Lipids [ST]
Comments Acylhexosyl brassicasterol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 686.512154587 u
Formula C42H70O7
InChI InChI=1S/C42H70O7/c1-8-9-10-11-12-13-36(43)47-25-35-37(44)38(45)39(46)40(49-35)48-30-20-22-41(6)29(24-30)16-17-31-33-19-18-32(42(33,7)23-21-34(31)41)28(5)15-14-27(4)26(2)3/h14-16,26-28,30-35,37-40,44-46H,8-13,17-25H2,1-7H3
InChIKey WSVYCKAYKFRIMW-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 CCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)C=CC(C)C(C)C)C(O)C(O)C1O
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES