| SpectraBase Spectrum ID |
IJgcCiSwHdf |
| Name |
ST 29:1;O;Hex;FA 20:2 |
| Classification |
Sterol Lipids [ST] |
| Comments |
Acylhexosyl sitosterol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
866.699955360 u |
| Formula |
C55H94O7 |
| InChI |
InChI=1S/C55H94O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-49(56)60-38-48-50(57)51(58)52(59)53(62-48)61-43-33-35-54(6)42(37-43)29-30-44-46-32-31-45(55(46,7)36-34-47(44)54)40(5)27-28-41(9-2)39(3)4/h13-14,16-17,29,39-41,43-48,50-53,57-59H,8-12,15,18-28,30-38H2,1-7H3/b14-13-,17-16- |
| InChIKey |
AORACOQYONFZTH-AUGURXLVNA-N |
| Ion Polarity |
N |
| 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+HCOO]- |
| SMILES |
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(CC)C(C)C)C(O)C(O)C1O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
