| SpectraBase Compound ID | KHpvN45cV3a |
|---|---|
| InChI | InChI=1S/C41H68O2/c1-8-10-11-12-13-14-15-16-17-18-39(42)43-34-25-27-40(6)33(29-34)21-22-35-37-24-23-36(41(37,7)28-26-38(35)40)31(5)19-20-32(9-2)30(3)4/h10-11,19-21,30-32,34-38H,8-9,12-18,22-29H2,1-7H3/b11-10-,20-19? |
| InChIKey | BBJMUOPNYZMJFX-QHEUWMBYNA-N |
| Mol Weight | 593.0 g/mol |
| Molecular Formula | C41H68O2 |
| Exact Mass | 592.521931 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Cff5KpkHu3u |
|---|---|
| Name | SE 29:2/12:1 |
| Classification | Sterol Lipids [ST] |
| Comments | Stigmasterol ester |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 592.521931428 u |
| Formula | C41H68O2 |
| InChI | InChI=1S/C41H68O2/c1-8-10-11-12-13-14-15-16-17-18-39(42)43-34-25-27-40(6)33(29-34)21-22-35-37-24-23-36(41(37,7)28-26-38(35)40)31(5)19-20-32(9-2)30(3)4/h10-11,19-21,30-32,34-38H,8-9,12-18,22-29H2,1-7H3/b11-10-,20-19? |
| InChIKey | BBJMUOPNYZMJFX-QHEUWMBYNA-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/CCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)C=CC(CC)C(C)C |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |