| SpectraBase Compound ID | GMfKBwwJXt |
|---|---|
| InChI | InChI=1S/C46H78O7/c1-8-10-11-12-13-14-15-16-17-40(47)51-29-39-41(48)42(49)43(50)44(53-39)52-34-24-26-45(6)33(28-34)20-21-35-37-23-22-36(46(37,7)27-25-38(35)45)31(5)18-19-32(9-2)30(3)4/h18-20,30-32,34-39,41-44,48-50H,8-17,21-29H2,1-7H3 |
| InChIKey | HSKGGEKPIRSZHE-UHFFFAOYNA-N |
| Mol Weight | 743.1 g/mol |
| Molecular Formula | C46H78O7 |
| Exact Mass | 742.574755 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 342bQ2rPu7A |
|---|---|
| Name | ST 29:2;O;Hex;FA 11:0 |
| Classification | Sterol Lipids [ST] |
| Comments | Acylhexosyl stigmasterol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 742.574754845 u |
| Formula | C46H78O7 |
| InChI | InChI=1S/C46H78O7/c1-8-10-11-12-13-14-15-16-17-40(47)51-29-39-41(48)42(49)43(50)44(53-39)52-34-24-26-45(6)33(28-34)20-21-35-37-23-22-36(46(37,7)27-25-38(35)45)31(5)18-19-32(9-2)30(3)4/h18-20,30-32,34-39,41-44,48-50H,8-17,21-29H2,1-7H3 |
| InChIKey | HSKGGEKPIRSZHE-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+HCOO]- |
| SMILES | CCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)C=CC(CC)C(C)C)C(O)C(O)C1O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |