| SpectraBase Compound ID | JcbvDN31AUp |
|---|---|
| InChI | InChI=1S/C47H90O4/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-36-40-44-47(50)51-45(42-38-34-32-35-39-43-46(48)49)41-37-33-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h19-20,45H,3-18,21-44H2,1-2H3,(H,48,49)/b20-19- |
| InChIKey | WYVCQYKUKPVTBP-VXPUYCOJNA-N |
| Mol Weight | 719.2 g/mol |
| Molecular Formula | C47H90O4 |
| Exact Mass | 718.683911 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1KY6BXIXnhP |
|---|---|
| Name | FAHFA 21:1/26:0 |
| Classification | Fatty acyls [FA] |
| Comments | Fatty acid ester of hydroxyl fatty acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 718.683911374 u |
| Formula | C47H90O4 |
| InChI | InChI=1S/C47H90O4/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-36-40-44-47(50)51-45(42-38-34-32-35-39-43-46(48)49)41-37-33-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h19-20,45H,3-18,21-44H2,1-2H3,(H,48,49)/b20-19- |
| InChIKey | WYVCQYKUKPVTBP-VXPUYCOJNA-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 | CCCCCCCCCCCCCCCCCC(CCCCCCCC(O)=O)OC(=O)CCCCCCCCC\C=C/CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |