| SpectraBase Compound ID | LX4LlE86f42 |
|---|---|
| InChI | InChI=1S/C38H62O2/c1-8-10-11-12-13-14-15-36(39)40-31-22-24-37(6)30(26-31)18-19-32-34-21-20-33(38(34,7)25-23-35(32)37)28(5)16-17-29(9-2)27(3)4/h10-11,16-18,27-29,31-35H,8-9,12-15,19-26H2,1-7H3/b11-10-,17-16? |
| InChIKey | ARPQLCDRGXYHCX-FOFJXYPBNA-N |
| Mol Weight | 550.9 g/mol |
| Molecular Formula | C38H62O2 |
| Exact Mass | 550.474981 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Kt0IZuMe9rk |
|---|---|
| Name | SE 29:2/9:1 |
| Classification | Sterol Lipids [ST] |
| Comments | Stigmasterol ester |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 550.474981234 u |
| Formula | C38H62O2 |
| InChI | InChI=1S/C38H62O2/c1-8-10-11-12-13-14-15-36(39)40-31-22-24-37(6)30(26-31)18-19-32-34-21-20-33(38(34,7)25-23-35(32)37)28(5)16-17-29(9-2)27(3)4/h10-11,16-18,27-29,31-35H,8-9,12-15,19-26H2,1-7H3/b11-10-,17-16? |
| InChIKey | ARPQLCDRGXYHCX-FOFJXYPBNA-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/CCCCC(=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 |