| SpectraBase Spectrum ID |
7CJz8P2cERE |
| Name |
SE 29:2/15:2 |
| Classification |
Sterol Lipids [ST] |
| Comments |
Stigmasterol ester |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
632.553231556 u |
| Formula |
C44H72O2 |
| InChI |
InChI=1S/C44H72O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)34(5)22-23-35(9-2)33(3)4/h13-14,16-17,22-24,33-35,37-41H,8-12,15,18-21,25-32H2,1-7H3/b14-13-,17-16-,23-22? |
| InChIKey |
GLFOYOYUVCICKB-DWYNAMDSNA-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 |
CCCCC\C=C/C\C=C/CCCCC(=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 |
