| SpectraBase Spectrum ID |
1gJtjak81H8 |
| Name |
SE 28:2/19:5 |
| Classification |
Sterol Lipids [ST] |
| Comments |
Brassicasterol ester |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
668.553231556 u |
| Formula |
C47H72O2 |
| InChI |
InChI=1S/C47H72O2/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/h9-10,12-13,15-16,18-19,21-22,25-27,36-38,40-44H,8,11,14,17,20,23-24,28-35H2,1-7H3/b10-9+,13-12+,16-15+,19-18+,22-21+,26-25? |
| InChIKey |
NXXNDKYCZMDEJZ-WOSYGNNTNA-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\C=C\C\C=C\C\C=C\CCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)C=CC(C)C(C)C |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
