| SpectraBase Compound ID | 4srJkAgARhl |
|---|---|
| InChI | InChI=1S/C50H86O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-48(51)52-43-34-36-49(6)42(38-43)30-31-44-46-33-32-45(50(46,7)37-35-47(44)49)41(5)29-28-40(4)39(2)3/h15-16,28-30,39-41,43-47H,8-14,17-27,31-38H2,1-7H3/b16-15+,29-28? |
| InChIKey | AUGSFRWQRQOEGW-LMBKIFAINA-N |
| Mol Weight | 719.2 g/mol |
| Molecular Formula | C50H86O2 |
| Exact Mass | 718.662782 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4SIW6a1Woi4 |
|---|---|
| Name | SE 28:2/22:1 |
| Classification | Sterol Lipids [ST] |
| Comments | Brassicasterol ester |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 718.662782007 u |
| Formula | C50H86O2 |
| InChI | InChI=1S/C50H86O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-48(51)52-43-34-36-49(6)42(38-43)30-31-44-46-33-32-45(50(46,7)37-35-47(44)49)41(5)29-28-40(4)39(2)3/h15-16,28-30,39-41,43-47H,8-14,17-27,31-38H2,1-7H3/b16-15+,29-28? |
| InChIKey | AUGSFRWQRQOEGW-LMBKIFAINA-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\C=C\CCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)C=CC(C)C(C)C |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |