| SpectraBase Compound ID | 13IkF0mdTC0 |
|---|---|
| InChI | InChI=1S/C44H75NO5/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/h12-13,33-39H,5-11,14-32H2,1-4H3,(H,45,46)(H,47,48)/b13-12- |
| InChIKey | MREQSCGETRXRPD-SEYXRHQNNA-N |
| Mol Weight | 698.1 g/mol |
| Molecular Formula | C44H75NO5 |
| Exact Mass | 697.564525 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7wbRyMQe4l0 |
|---|---|
| Name | ST 24:1;O3;G/18:1 |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 697.564524514 u |
| Formula | C44H75NO5 |
| InChI | InChI=1S/C44H75NO5/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/h12-13,33-39H,5-11,14-32H2,1-4H3,(H,45,46)(H,47,48)/b13-12- |
| InChIKey | MREQSCGETRXRPD-SEYXRHQNNA-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 | CCCCCCCC\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 |