| SpectraBase Compound ID | 4RA4qJmln3C |
|---|---|
| InChI | InChI=1S/C27H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27(30)31-25(2)22-21-23-26(28)29/h11-12,25H,3-10,13-24H2,1-2H3,(H,28,29)/b12-11- |
| InChIKey | JZIPSXVURFBGSU-QXMHVHEDNA-N |
| Mol Weight | 438.7 g/mol |
| Molecular Formula | C27H50O4 |
| Exact Mass | 438.37091 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | H3nAitwtMSS |
|---|---|
| Name | FAHFA 21:1/6:0 |
| Classification | Fatty acyls [FA] |
| Comments | Fatty acid ester of hydroxyl fatty acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 438.370910086 u |
| Formula | C27H50O4 |
| InChI | InChI=1S/C27H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27(30)31-25(2)22-21-23-26(28)29/h11-12,25H,3-10,13-24H2,1-2H3,(H,28,29)/b12-11- |
| InChIKey | JZIPSXVURFBGSU-QXMHVHEDNA-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 | CCCCCCCCC\C=C/CCCCCCCCCC(=O)OC(C)CCCC(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |