| SpectraBase Spectrum ID |
48AxWFHPtl3 |
| Name |
ST 24:1;O4;G/26:7 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
813.590739262 u |
| Formula |
C52H79NO6 |
| InChI |
InChI=1S/C52H79NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-50(58)59-42-35-36-51(3)41(37-42)30-31-43-45-33-32-44(52(45,4)47(54)38-46(43)51)40(2)29-34-48(55)53-39-49(56)57/h6-7,9-10,12-13,15-16,18-19,21-22,24-25,40-47,54H,5,8,11,14,17,20,23,26-39H2,1-4H3,(H,53,55)(H,56,57)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-,25-24- |
| InChIKey |
GZCBETIHBMNHQE-QAYSHOGENA-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 |
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(=O)NCC(O)=O)C4(C)C(O)CC23)C1 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
