| SpectraBase Spectrum ID |
1En9dexq0oC |
| Name |
ST 27:1;O;Hex;FA 16:3 |
| Classification |
Sterol Lipids [ST] |
| Comments |
Acylhexosyl cholesterol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
780.590404909 u |
| Formula |
C49H80O7 |
| InChI |
InChI=1S/C49H80O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-43(50)54-33-42-44(51)45(52)46(53)47(56-42)55-37-28-30-48(5)36(32-37)24-25-38-40-27-26-39(35(4)22-20-21-34(2)3)49(40,6)31-29-41(38)48/h8-9,11-12,14-15,24,34-35,37-42,44-47,51-53H,7,10,13,16-23,25-33H2,1-6H3/b9-8-,12-11-,15-14- |
| InChIKey |
WPNCUXCGKMDNFD-ORZIMQNZNA-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/CCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)C(O)C(O)C1O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
