| SpectraBase Compound ID | 1x7N53yFbFC |
|---|---|
| InChI | InChI=1S/C47H80O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(48)49-40-31-33-46(6)39(35-40)27-28-41-43-30-29-42(47(43,7)34-32-44(41)46)38(5)26-25-37(4)36(2)3/h16-19,27,36-38,40-44H,8-15,20-26,28-35H2,1-7H3/b17-16+,19-18+ |
| InChIKey | XKWXWRCZPAMZJR-NBRVCOCJNA-N |
| Mol Weight | 677.2 g/mol |
| Molecular Formula | C47H80O2 |
| Exact Mass | 676.615832 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | I9e4Iobp4Aa |
|---|---|
| Name | SE 28:1/19:2 |
| Classification | Sterol Lipids [ST] |
| Comments | Campesterol ester |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 676.615831814 u |
| Formula | C47H80O2 |
| InChI | InChI=1S/C47H80O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(48)49-40-31-33-46(6)39(35-40)27-28-41-43-30-29-42(47(43,7)34-32-44(41)46)38(5)26-25-37(4)36(2)3/h16-19,27,36-38,40-44H,8-15,20-26,28-35H2,1-7H3/b17-16+,19-18+ |
| InChIKey | XKWXWRCZPAMZJR-NBRVCOCJNA-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 | CCCCCCCCC\C=C\C=C\CCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(C)C(C)C |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |