| SpectraBase Compound ID | GE8N8BPiQRz |
|---|---|
| InChI | InChI=1S/C48H82O7/c1-8-10-11-12-13-14-15-16-17-18-19-42(49)53-31-41-43(50)44(51)45(52)46(55-41)54-36-26-28-47(6)35(30-36)22-23-37-39-25-24-38(48(39,7)29-27-40(37)47)33(5)20-21-34(9-2)32(3)4/h11-12,22,32-34,36-41,43-46,50-52H,8-10,13-21,23-31H2,1-7H3/b12-11- |
| InChIKey | PHHWSLSQKWPSAZ-QXMHVHEDNA-N |
| Mol Weight | 771.2 g/mol |
| Molecular Formula | C48H82O7 |
| Exact Mass | 770.606055 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Bfc5M2DX4nW |
|---|---|
| Name | ST 29:1;O;Hex;FA 13:1 |
| Classification | Sterol Lipids [ST] |
| Comments | Acylhexosyl sitosterol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 770.606054973 u |
| Formula | C48H82O7 |
| InChI | InChI=1S/C48H82O7/c1-8-10-11-12-13-14-15-16-17-18-19-42(49)53-31-41-43(50)44(51)45(52)46(55-41)54-36-26-28-47(6)35(30-36)22-23-37-39-25-24-38(48(39,7)29-27-40(37)47)33(5)20-21-34(9-2)32(3)4/h11-12,22,32-34,36-41,43-46,50-52H,8-10,13-21,23-31H2,1-7H3/b12-11- |
| InChIKey | PHHWSLSQKWPSAZ-QXMHVHEDNA-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+CH3COO]- |
| SMILES | CCC\C=C/CCCCCCCC(=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 |