| SpectraBase Spectrum ID |
CezlH1Ek0KY |
| Name |
SE 28:2/12:2 |
| Classification |
Sterol Lipids [ST] |
| Comments |
Brassicasterol ester |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
576.490631299 u |
| Formula |
C40H64O2 |
| InChI |
InChI=1S/C40H64O2/c1-8-9-10-11-12-13-14-15-16-17-38(41)42-33-24-26-39(6)32(28-33)20-21-34-36-23-22-35(40(36,7)27-25-37(34)39)31(5)19-18-30(4)29(2)3/h9-10,12-13,18-20,29-31,33-37H,8,11,14-17,21-28H2,1-7H3/b10-9-,13-12-,19-18? |
| InChIKey |
GUEORQLAJNKVGD-LMAIOQFSNA-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/CCCCC(=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 |
