| SpectraBase Compound ID | 8yJ2UOPDsqf |
|---|---|
| InChI | InChI=1S/C43H74O7/c1-8-10-11-12-13-14-37(44)48-26-36-38(45)39(46)40(47)41(50-36)49-31-21-23-42(6)30(25-31)17-18-32-34-20-19-33(43(34,7)24-22-35(32)42)28(5)15-16-29(9-2)27(3)4/h17,27-29,31-36,38-41,45-47H,8-16,18-26H2,1-7H3 |
| InChIKey | MPPSVXCUIRDSIS-UHFFFAOYNA-N |
| Mol Weight | 703.1 g/mol |
| Molecular Formula | C43H74O7 |
| Exact Mass | 702.543455 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | FBqH5GH9WV1 |
|---|---|
| Name | ST 29:1;O;Hex;FA 8:0 |
| Classification | Sterol Lipids [ST] |
| Comments | Acylhexosyl sitosterol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 702.543454716 u |
| Formula | C43H74O7 |
| InChI | InChI=1S/C43H74O7/c1-8-10-11-12-13-14-37(44)48-26-36-38(45)39(46)40(47)41(50-36)49-31-21-23-42(6)30(25-31)17-18-32-34-20-19-33(43(34,7)24-22-35(32)42)28(5)15-16-29(9-2)27(3)4/h17,27-29,31-36,38-41,45-47H,8-16,18-26H2,1-7H3 |
| InChIKey | MPPSVXCUIRDSIS-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+HCOO]- |
| SMILES | 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 |