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ST 28:2;O;Hex;FA 26:4
SpectraBase Compound ID zbjc3Kghai
InChI InChI=1S/C60H98O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-54(61)65-43-53-55(62)56(63)57(64)58(67-53)66-48-38-40-59(6)47(42-48)34-35-49-51-37-36-50(60(51,7)41-39-52(49)59)46(5)33-32-45(4)44(2)3/h9-10,12-13,15-16,18-19,32-34,44-46,48-53,55-58,62-64H,8,11,14,17,20-31,35-43H2,1-7H3/b10-9-,13-12-,16-15-,19-18-,33-32?
InChIKey IETXZISTMTYEEJ-VXLWWQQKNA-N
Mol Weight 931.4 g/mol
Molecular Formula C60H98O7
Exact Mass 930.731255 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID GQFgbhm5nQ3
Name ST 28:2;O;Hex;FA 26:4
Classification Sterol Lipids [ST]
Comments Acylhexosyl brassicasterol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 930.731255489 u
Formula C60H98O7
InChI InChI=1S/C60H98O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-54(61)65-43-53-55(62)56(63)57(64)58(67-53)66-48-38-40-59(6)47(42-48)34-35-49-51-37-36-50(60(51,7)41-39-52(49)59)46(5)33-32-45(4)44(2)3/h9-10,12-13,15-16,18-19,32-34,44-46,48-53,55-58,62-64H,8,11,14,17,20-31,35-43H2,1-7H3/b10-9-,13-12-,16-15-,19-18-,33-32?
InChIKey IETXZISTMTYEEJ-VXLWWQQKNA-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=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC(=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