| SpectraBase Compound ID | DAMxUG3Vyg0 |
|---|---|
| InChI | InChI=1S/C40H68O2/c1-8-9-10-11-12-13-14-15-16-17-38(41)42-33-24-26-39(6)32(28-33)20-21-34-36-23-22-35(40(36,7)27-25-37(34)39)31(5)19-18-30(4)29(2)3/h18-20,29-31,33-37H,8-17,21-28H2,1-7H3 |
| InChIKey | UQMYSUGDRMMDTH-UHFFFAOYNA-N |
| Mol Weight | 581.0 g/mol |
| Molecular Formula | C40H68O2 |
| Exact Mass | 580.521931 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | I904yk2qP0y |
|---|---|
| Name | SE 28:2/12:0 |
| Classification | Sterol Lipids [ST] |
| Comments | Brassicasterol ester |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 580.521931428 u |
| Formula | C40H68O2 |
| InChI | InChI=1S/C40H68O2/c1-8-9-10-11-12-13-14-15-16-17-38(41)42-33-24-26-39(6)32(28-33)20-21-34-36-23-22-35(40(36,7)27-25-37(34)39)31(5)19-18-30(4)29(2)3/h18-20,29-31,33-37H,8-17,21-28H2,1-7H3 |
| InChIKey | UQMYSUGDRMMDTH-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 | 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 |