| SpectraBase Spectrum ID |
JPZiaZsA1Sh |
| Name |
ST 24:1;O3;T/24:1 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
831.641060758 u |
| Formula |
C50H89NO6S |
| InChI |
InChI=1S/C50H89NO6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-48(53)57-42-33-35-49(3)41(39-42)28-29-43-45-31-30-44(50(45,4)36-34-46(43)49)40(2)27-32-47(52)51-37-38-58(54,55)56/h14-15,40-46H,5-13,16-39H2,1-4H3,(H,51,52)(H,54,55,56)/b15-14- |
| InChIKey |
OFVXQNNTONJBNO-PFONDFGANA-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 |
CCCCCCCCCC\C=C/CCCCCCCCCCCC(=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 |
