| SpectraBase Compound ID | Lnh2qYPOGQB |
|---|---|
| InChI | InChI=1S/C58H102O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-52(59)63-41-51-53(60)54(61)55(62)56(65-51)64-46-36-38-57(6)45(40-46)32-33-47-49-35-34-48(58(49,7)39-37-50(47)57)43(5)30-31-44(9-2)42(3)4/h30-32,42-44,46-51,53-56,60-62H,8-29,33-41H2,1-7H3 |
| InChIKey | WYKXXXJNDIHFBX-UHFFFAOYNA-N |
| Mol Weight | 911.4 g/mol |
| Molecular Formula | C58H102O7 |
| Exact Mass | 910.762556 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | AUDLwCTypT4 |
|---|---|
| Name | ST 29:2;O;Hex;FA 23:0 |
| Classification | Sterol Lipids [ST] |
| Comments | Acylhexosyl stigmasterol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 910.762555617 u |
| Formula | C58H102O7 |
| InChI | InChI=1S/C58H102O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-52(59)63-41-51-53(60)54(61)55(62)56(65-51)64-46-36-38-57(6)45(40-46)32-33-47-49-35-34-48(58(49,7)39-37-50(47)57)43(5)30-31-44(9-2)42(3)4/h30-32,42-44,46-51,53-56,60-62H,8-29,33-41H2,1-7H3 |
| InChIKey | WYKXXXJNDIHFBX-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 | CCCCCCCCCCCCCCCCCCCCCCC(=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 |