| SpectraBase Spectrum ID |
DiqeAfknHcX |
| Name |
ST 28:2;O;Hex;FA 18:3 |
| Classification |
Sterol Lipids [ST] |
| Comments |
Acylhexosyl brassicasterol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
820.621705038 u |
| Formula |
C52H84O7 |
| InChI |
InChI=1S/C52H84O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-46(53)57-35-45-47(54)48(55)49(56)50(59-45)58-40-30-32-51(6)39(34-40)26-27-41-43-29-28-42(52(43,7)33-31-44(41)51)38(5)25-24-37(4)36(2)3/h9-10,12-13,15-16,24-26,36-38,40-45,47-50,54-56H,8,11,14,17-23,27-35H2,1-7H3/b10-9-,13-12-,16-15-,25-24? |
| InChIKey |
NCNHBEVFPJBYQR-BBEWNHHCNA-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/CCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)C=CC(C)C(C)C)C(O)C(O)C1O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
