| SpectraBase Compound ID | FP9m3Eaiihc |
|---|---|
| InChI | InChI=1S/C45H74O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h10-15,25,34-36,38-42H,8-9,16-24,26-33H2,1-7H3/b11-10+,13-12+,15-14- |
| InChIKey | AXYNRQCKEVAWQI-VEIXPLCLNA-N |
| Mol Weight | 647.1 g/mol |
| Molecular Formula | C45H74O2 |
| Exact Mass | 646.568882 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KsMJFoS5xEd |
|---|---|
| Name | SE 29:1/16:3 |
| Classification | Sterol Lipids [ST] |
| Comments | Sitosterol ester |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 646.568881621 u |
| Formula | C45H74O2 |
| InChI | InChI=1S/C45H74O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h10-15,25,34-36,38-42H,8-9,16-24,26-33H2,1-7H3/b11-10+,13-12+,15-14- |
| InChIKey | AXYNRQCKEVAWQI-VEIXPLCLNA-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 | CC\C=C\C=C\C=C/CCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(CC)C(C)C |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |