| SpectraBase Compound ID | KRMw8EP4F8e |
|---|---|
| InChI | InChI=1S/C61H110O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-55(62)66-44-54-56(63)57(64)58(65)59(68-54)67-49-39-41-60(6)48(43-49)35-36-50-52-38-37-51(61(52,7)42-40-53(50)60)46(5)33-34-47(9-2)45(3)4/h35,45-47,49-54,56-59,63-65H,8-34,36-44H2,1-7H3 |
| InChIKey | QLYRDFRYGJGULH-UHFFFAOYNA-N |
| Mol Weight | 955.5 g/mol |
| Molecular Formula | C61H110O7 |
| Exact Mass | 954.825156 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LqroKZmjR7A |
|---|---|
| Name | ST 29:1;O;Hex;FA 26:0 |
| Classification | Sterol Lipids [ST] |
| Comments | Acylhexosyl sitosterol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 954.825155875 u |
| Formula | C61H110O7 |
| InChI | InChI=1S/C61H110O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-55(62)66-44-54-56(63)57(64)58(65)59(68-54)67-49-39-41-60(6)48(43-49)35-36-50-52-38-37-51(61(52,7)42-40-53(50)60)46(5)33-34-47(9-2)45(3)4/h35,45-47,49-54,56-59,63-65H,8-34,36-44H2,1-7H3 |
| InChIKey | QLYRDFRYGJGULH-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 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=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 |