| SpectraBase Compound ID | 2Y0Un6KKMzA |
|---|---|
| InChI | InChI=1S/C47H80O7/c1-8-9-10-11-12-13-14-15-16-17-18-41(48)52-30-40-42(49)43(50)44(51)45(54-40)53-35-25-27-46(6)34(29-35)21-22-36-38-24-23-37(47(38,7)28-26-39(36)46)33(5)20-19-32(4)31(2)3/h19-21,31-33,35-40,42-45,49-51H,8-18,22-30H2,1-7H3 |
| InChIKey | KZELCBKGRDLXIP-UHFFFAOYNA-N |
| Mol Weight | 757.2 g/mol |
| Molecular Formula | C47H80O7 |
| Exact Mass | 756.590405 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | B1rgXTbKcEY |
|---|---|
| Name | ST 28:2;O;Hex;FA 13:0 |
| Classification | Sterol Lipids [ST] |
| Comments | Acylhexosyl brassicasterol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 756.590404909 u |
| Formula | C47H80O7 |
| InChI | InChI=1S/C47H80O7/c1-8-9-10-11-12-13-14-15-16-17-18-41(48)52-30-40-42(49)43(50)44(51)45(54-40)53-35-25-27-46(6)34(29-35)21-22-36-38-24-23-37(47(38,7)28-26-39(36)46)33(5)20-19-32(4)31(2)3/h19-21,31-33,35-40,42-45,49-51H,8-18,22-30H2,1-7H3 |
| InChIKey | KZELCBKGRDLXIP-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 | 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 |