| SpectraBase Spectrum ID |
5Lc5hAGYIAC |
| Name |
ST 28:1;O;Hex;FA 20:5 |
| Classification |
Sterol Lipids [ST] |
| Comments |
Acylhexosyl campesterol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
846.637355102 u |
| Formula |
C54H86O7 |
| InChI |
InChI=1S/C54H86O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-48(55)59-37-47-49(56)50(57)51(58)52(61-47)60-42-32-34-53(6)41(36-42)28-29-43-45-31-30-44(54(45,7)35-33-46(43)53)40(5)27-26-39(4)38(2)3/h9-10,12-13,15-16,18-19,21-22,28,38-40,42-47,49-52,56-58H,8,11,14,17,20,23-27,29-37H2,1-7H3/b10-9-,13-12-,16-15-,19-18-,22-21- |
| InChIKey |
ZXHTXZBMHYXSCN-QXPCSDSJNA-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 |
CC\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(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 |
