| SpectraBase Spectrum ID |
EzDFRvejw2R |
| Name |
ST 29:1;O;Hex;FA 26:7 |
| Classification |
Sterol Lipids [ST] |
| Comments |
Acylhexosyl sitosterol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
940.715605424 u |
| Formula |
C61H96O7 |
| InChI |
InChI=1S/C61H96O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-55(62)66-44-54-56(63)57(64)58(65)59(68-54)67-49-39-41-60(6)48(43-49)35-36-50-52-38-37-51(61(52,7)42-40-53(50)60)46(5)33-34-47(9-2)45(3)4/h10-11,13-14,16-17,19-20,22-23,25-26,28-29,35,45-47,49-54,56-59,63-65H,8-9,12,15,18,21,24,27,30-34,36-44H2,1-7H3/b11-10-,14-13-,17-16-,20-19-,23-22-,26-25-,29-28- |
| InChIKey |
IGQLOYFMLJLEPM-BCHMCSMSNA-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+CH3COO]- |
| SMILES |
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=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 |
