| SpectraBase Spectrum ID |
1mccvJvmhgw |
| Name |
ST 28:1;O;Hex;FA 24:3 |
| Classification |
Sterol Lipids [ST] |
| Comments |
Acylhexosyl campesterol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
906.731255489 u |
| Formula |
C58H98O7 |
| InChI |
InChI=1S/C58H98O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-52(59)63-41-51-53(60)54(61)55(62)56(65-51)64-46-36-38-57(6)45(40-46)32-33-47-49-35-34-48(58(49,7)39-37-50(47)57)44(5)31-30-43(4)42(2)3/h14-15,17-18,20-21,32,42-44,46-51,53-56,60-62H,8-13,16,19,22-31,33-41H2,1-7H3/b15-14-,18-17-,21-20- |
| InChIKey |
XMJBKLUBJWNLSW-SKFHMOIXNA-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 |
CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=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 |
