SpectraBase Compound ID | DBAju50WyUV |
---|---|
InChI | InChI=1S/C49H82O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-47(50)51-42-33-35-48(6)41(37-42)29-30-43-45-32-31-44(49(45,7)36-34-46(43)48)40(5)28-27-39(4)38(2)3/h14-19,29,38-40,42-46H,8-13,20-28,30-37H2,1-7H3/b15-14+,17-16+,19-18+ |
InChIKey | BSAACMKSEQCSDU-CJBMEHDJNA-N |
Mol Weight | 703.2 g/mol |
Molecular Formula | C49H82O2 |
Exact Mass | 702.631482 g/mol |
SpectraBase Spectrum ID | FOJOkyiuFHh |
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Name | SE 28:1/21:3 |
Classification | Sterol Lipids [ST] |
Comments | Campesterol ester |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 702.631481878 u |
Formula | C49H82O2 |
InChI | InChI=1S/C49H82O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-47(50)51-42-33-35-48(6)41(37-42)29-30-43-45-32-31-44(49(45,7)36-34-46(43)48)40(5)28-27-39(4)38(2)3/h14-19,29,38-40,42-46H,8-13,20-28,30-37H2,1-7H3/b15-14+,17-16+,19-18+ |
InChIKey | BSAACMKSEQCSDU-CJBMEHDJNA-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 | CCCCCCC\C=C\C=C\C=C\CCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(C)C(C)C |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |