| SpectraBase Spectrum ID |
79lO8hweISb |
| Name |
SE 28:2/10:2 |
| Classification |
Sterol Lipids [ST] |
| Comments |
Brassicasterol ester |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
548.459331170 u |
| Formula |
C38H60O2 |
| InChI |
InChI=1S/C38H60O2/c1-8-9-10-11-12-13-14-15-36(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)29(5)17-16-28(4)27(2)3/h9-10,12-13,16-18,27-29,31-35H,8,11,14-15,19-26H2,1-7H3/b10-9-,13-12-,17-16? |
| InChIKey |
WHYMNGXBQPLYKJ-MTWITXDZNA-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/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 |
