| SpectraBase Compound ID | LQ01bxXbvY1 |
|---|---|
| InChI | InChI=1S/C42H72O7/c1-8-9-10-11-12-13-36(43)47-25-35-37(44)38(45)39(46)40(49-35)48-30-20-22-41(6)29(24-30)16-17-31-33-19-18-32(42(33,7)23-21-34(31)41)28(5)15-14-27(4)26(2)3/h16,26-28,30-35,37-40,44-46H,8-15,17-25H2,1-7H3 |
| InChIKey | RJDZNLHHRVGSMN-UHFFFAOYNA-N |
| Mol Weight | 689.0 g/mol |
| Molecular Formula | C42H72O7 |
| Exact Mass | 688.527805 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5SHhsp9BUUw |
|---|---|
| Name | ST 28:1;O;Hex;FA 8:0 |
| Classification | Sterol Lipids [ST] |
| Comments | Acylhexosyl campesterol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 688.527804651 u |
| Formula | C42H72O7 |
| InChI | InChI=1S/C42H72O7/c1-8-9-10-11-12-13-36(43)47-25-35-37(44)38(45)39(46)40(49-35)48-30-20-22-41(6)29(24-30)16-17-31-33-19-18-32(42(33,7)23-21-34(31)41)28(5)15-14-27(4)26(2)3/h16,26-28,30-35,37-40,44-46H,8-15,17-25H2,1-7H3 |
| InChIKey | RJDZNLHHRVGSMN-UHFFFAOYNA-N |
| Ion Polarity | N |
| 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+CH3COO]- |
| SMILES | CCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(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 |