| SpectraBase Spectrum ID |
1BVarsPW2Te |
| Name |
ST 29:2;O;Hex;FA 13:1 |
| Classification |
Sterol Lipids [ST] |
| Comments |
Acylhexosyl stigmasterol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
768.590404909 u |
| Formula |
C48H80O7 |
| InChI |
InChI=1S/C48H80O7/c1-8-10-11-12-13-14-15-16-17-18-19-42(49)53-31-41-43(50)44(51)45(52)46(55-41)54-36-26-28-47(6)35(30-36)22-23-37-39-25-24-38(48(39,7)29-27-40(37)47)33(5)20-21-34(9-2)32(3)4/h11-12,20-22,32-34,36-41,43-46,50-52H,8-10,13-19,23-31H2,1-7H3/b12-11-,21-20? |
| InChIKey |
BBCDNXZSXOWFEM-XGWOUVRONA-N |
| Ion Polarity |
P |
| 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+NH4]+ |
| SMILES |
CCC\C=C/CCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)C=CC(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 |
