| SpectraBase Compound ID | ErSWw7mKARb |
|---|---|
| InChI | InChI=1S/C44H76O7/c1-8-10-11-12-13-14-15-38(45)49-27-37-39(46)40(47)41(48)42(51-37)50-32-22-24-43(6)31(26-32)18-19-33-35-21-20-34(44(35,7)25-23-36(33)43)29(5)16-17-30(9-2)28(3)4/h18,28-30,32-37,39-42,46-48H,8-17,19-27H2,1-7H3 |
| InChIKey | HBTNAAHODKLBHO-UHFFFAOYNA-N |
| Mol Weight | 717.1 g/mol |
| Molecular Formula | C44H76O7 |
| Exact Mass | 716.559105 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | DetiCIHqQ2P |
|---|---|
| Name | ST 29:1;O;Hex;FA 9:0 |
| Classification | Sterol Lipids [ST] |
| Comments | Acylhexosyl sitosterol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 716.559104780 u |
| Formula | C44H76O7 |
| InChI | InChI=1S/C44H76O7/c1-8-10-11-12-13-14-15-38(45)49-27-37-39(46)40(47)41(48)42(51-37)50-32-22-24-43(6)31(26-32)18-19-33-35-21-20-34(44(35,7)25-23-36(33)43)29(5)16-17-30(9-2)28(3)4/h18,28-30,32-37,39-42,46-48H,8-17,19-27H2,1-7H3 |
| InChIKey | HBTNAAHODKLBHO-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 | CCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(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 |