| SpectraBase Spectrum ID |
5PuLvOXkxCR |
| Name |
ST 24:1;O3;G/18:2 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
695.548874450 u |
| Formula |
C44H73NO5 |
| InChI |
InChI=1S/C44H73NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-42(49)50-35-27-29-43(3)34(31-35)22-23-36-38-25-24-37(44(38,4)30-28-39(36)43)33(2)21-26-40(46)45-32-41(47)48/h9-10,12-13,33-39H,5-8,11,14-32H2,1-4H3,(H,45,46)(H,47,48)/b10-9-,13-12- |
| InChIKey |
XERLAUJVFLZTMH-UTJQPWESNA-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 |
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(=O)NCC(O)=O)C4(C)CCC23)C1 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
