| SpectraBase Spectrum ID |
Kv03xeCpHce |
| Name |
SE 29:2/10:2 |
| Classification |
Sterol Lipids [ST] |
| Comments |
Stigmasterol ester |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
562.474981234 u |
| Formula |
C39H62O2 |
| InChI |
InChI=1S/C39H62O2/c1-8-10-11-12-13-14-15-16-37(40)41-32-23-25-38(6)31(27-32)19-20-33-35-22-21-34(39(35,7)26-24-36(33)38)29(5)17-18-30(9-2)28(3)4/h10-11,13-14,17-19,28-30,32-36H,8-9,12,15-16,20-27H2,1-7H3/b11-10-,14-13-,18-17? |
| InChIKey |
ZZMDWYXZEHDXRJ-YBNLSBCCNA-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 |
CC\C=C/C\C=C/CCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)C=CC(CC)C(C)C |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
