| SpectraBase Spectrum ID |
Cs1C1nAM7F |
| Name |
ST 24:1;O3;T/17:1 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
733.531510307 u |
| Formula |
C43H75NO6S |
| InChI |
InChI=1S/C43H75NO6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-41(46)50-35-26-28-42(3)34(32-35)21-22-36-38-24-23-37(43(38,4)29-27-39(36)42)33(2)20-25-40(45)44-30-31-51(47,48)49/h11-12,33-39H,5-10,13-32H2,1-4H3,(H,44,45)(H,47,48,49)/b12-11- |
| InChIKey |
LGVGWDXSMDYOMD-QXMHVHEDNA-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-H]- |
| SMILES |
CCCCCCC\C=C/CCCCCCCC(=O)OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(O)=NCCS(O)(=O)=O)C4(C)CCC23)C1 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
