| SpectraBase Spectrum ID |
7scQZ1iY7Ip |
| Name |
ST 28:2;O;Hex;FA 13:1 |
| Classification |
Sterol Lipids [ST] |
| Comments |
Acylhexosyl brassicasterol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
754.574754845 u |
| Formula |
C47H78O7 |
| InChI |
InChI=1S/C47H78O7/c1-8-9-10-11-12-13-14-15-16-17-18-41(48)52-30-40-42(49)43(50)44(51)45(54-40)53-35-25-27-46(6)34(29-35)21-22-36-38-24-23-37(47(38,7)28-26-39(36)46)33(5)20-19-32(4)31(2)3/h10-11,19-21,31-33,35-40,42-45,49-51H,8-9,12-18,22-30H2,1-7H3/b11-10-,20-19? |
| InChIKey |
JWJVZMGFYIBBOQ-QHEUWMBYNA-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 |
CCC\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 |
