| SpectraBase Spectrum ID |
JKEM162me0G |
| Name |
ST 24:1;O3;T/20:5 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
767.515860243 u |
| Formula |
C46H73NO6S |
| InChI |
InChI=1S/C46H73NO6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-44(49)53-38-29-31-45(3)37(35-38)24-25-39-41-27-26-40(46(41,4)32-30-42(39)45)36(2)23-28-43(48)47-33-34-54(50,51)52/h6-7,9-10,12-13,15-16,18-19,36-42H,5,8,11,14,17,20-35H2,1-4H3,(H,47,48)(H,50,51,52)/b7-6-,10-9-,13-12-,16-15-,19-18- |
| InChIKey |
CWXYHNASDSRFMF-WMPRHZDHNA-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 |
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=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 |
