| SpectraBase Compound ID | 4fSIsNwMSCx |
|---|---|
| InChI | InChI=1S/C49H84O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-43(50)54-32-42-44(51)45(52)46(53)47(56-42)55-37-27-29-48(6)36(31-37)23-24-38-40-26-25-39(49(40,7)30-28-41(38)48)34(5)21-22-35(9-2)33(3)4/h21-23,33-35,37-42,44-47,51-53H,8-20,24-32H2,1-7H3 |
| InChIKey | GASDAELZDHCDQE-UHFFFAOYNA-N |
| Mol Weight | 785.2 g/mol |
| Molecular Formula | C49H84O7 |
| Exact Mass | 784.621705 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JCBgw9kN3G7 |
|---|---|
| Name | ST 29:2;O;Hex;FA 14:0 |
| Classification | Sterol Lipids [ST] |
| Comments | Acylhexosyl stigmasterol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 784.621705038 u |
| Formula | C49H84O7 |
| InChI | InChI=1S/C49H84O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-43(50)54-32-42-44(51)45(52)46(53)47(56-42)55-37-27-29-48(6)36(31-37)23-24-38-40-26-25-39(49(40,7)30-28-41(38)48)34(5)21-22-35(9-2)33(3)4/h21-23,33-35,37-42,44-47,51-53H,8-20,24-32H2,1-7H3 |
| InChIKey | GASDAELZDHCDQE-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 | CCCCCCCCCCCCCC(=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 |