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SE 29:2/19:1
SpectraBase Compound ID 5I0CnQ9xRxQ
InChI InChI=1S/C48H82O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-46(49)50-41-32-34-47(6)40(36-41)28-29-42-44-31-30-43(48(44,7)35-33-45(42)47)38(5)26-27-39(9-2)37(3)4/h17-18,26-28,37-39,41-45H,8-16,19-25,29-36H2,1-7H3/b18-17+,27-26?
InChIKey MZSAWKDJLLWFKR-KNISAMMQNA-N
Mol Weight 691.2 g/mol
Molecular Formula C48H82O2
Exact Mass 690.631482 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID FQJBO9EIKIf
Name SE 29:2/19:1
Classification Sterol Lipids [ST]
Comments Stigmasterol ester
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 690.631481878 u
Formula C48H82O2
InChI InChI=1S/C48H82O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-46(49)50-41-32-34-47(6)40(36-41)28-29-42-44-31-30-43(48(44,7)35-33-45(42)47)38(5)26-27-39(9-2)37(3)4/h17-18,26-28,37-39,41-45H,8-16,19-25,29-36H2,1-7H3/b18-17+,27-26?
InChIKey MZSAWKDJLLWFKR-KNISAMMQNA-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 CCCCCCCCC\C=C\CCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)C=CC(CC)C(C)C
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES