| SpectraBase Spectrum ID |
CheqPDQAI0I |
| Name |
SE 29:2/13:2 |
| Classification |
Sterol Lipids [ST] |
| Comments |
Stigmasterol ester |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
604.521931428 u |
| Formula |
C42H68O2 |
| InChI |
InChI=1S/C42H68O2/c1-8-10-11-12-13-14-15-16-17-18-19-40(43)44-35-26-28-41(6)34(30-35)22-23-36-38-25-24-37(42(38,7)29-27-39(36)41)32(5)20-21-33(9-2)31(3)4/h11-12,14-15,20-22,31-33,35-39H,8-10,13,16-19,23-30H2,1-7H3/b12-11-,15-14-,21-20? |
| InChIKey |
SMWDQTRAWRYUNO-KUBMTVGJNA-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/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 |
