| SpectraBase Compound ID | DR9teYKMukp |
|---|---|
| InChI | InChI=1S/C53H94O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)39(5)26-25-38(4)37(2)3/h27,37-39,41-46,48-51,55-57H,8-26,28-36H2,1-7H3 |
| InChIKey | TYXIHPHOSFVQEJ-UHFFFAOYNA-N |
| Mol Weight | 843.3 g/mol |
| Molecular Formula | C53H94O7 |
| Exact Mass | 842.699955 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7zdholIz70Y |
|---|---|
| Name | ST 28:1;O;Hex;FA 19:0 |
| Classification | Sterol Lipids [ST] |
| Comments | Acylhexosyl campesterol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 842.699955360 u |
| Formula | C53H94O7 |
| InChI | InChI=1S/C53H94O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)39(5)26-25-38(4)37(2)3/h27,37-39,41-46,48-51,55-57H,8-26,28-36H2,1-7H3 |
| InChIKey | TYXIHPHOSFVQEJ-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+CH3COO]- |
| SMILES | CCCCCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(C)C(C)C)C(O)C(O)C1O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |