| SpectraBase Compound ID | 86zdvzEND2Z |
|---|---|
| InChI | InChI=1S/C49H96O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-38-42-46-49(52)53-47(44-40-36-34-37-41-45-48(50)51)43-39-35-32-30-28-16-14-12-10-8-6-4-2/h47H,3-46H2,1-2H3,(H,50,51) |
| InChIKey | CTHQNSUBGIUQQC-UHFFFAOYNA-N |
| Mol Weight | 749.3 g/mol |
| Molecular Formula | C49H96O4 |
| Exact Mass | 748.730862 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | EvvbLs4w2zy |
|---|---|
| Name | FAHFA 26:0/23:0 |
| Classification | Fatty acyls [FA] |
| Comments | Fatty acid ester of hydroxyl fatty acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 748.730861567 u |
| Formula | C49H96O4 |
| InChI | InChI=1S/C49H96O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-38-42-46-49(52)53-47(44-40-36-34-37-41-45-48(50)51)43-39-35-32-30-28-16-14-12-10-8-6-4-2/h47H,3-46H2,1-2H3,(H,50,51) |
| InChIKey | CTHQNSUBGIUQQC-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CCCCCCCC(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |