| SpectraBase Compound ID | 5tOlw35F7u2 |
|---|---|
| InChI | InChI=1S/C38H72O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-31-35-38(41)42-36(33-29-26-27-30-34-37(39)40)32-28-24-22-12-10-8-6-4-2/h28,32,36H,3-27,29-31,33-35H2,1-2H3,(H,39,40)/b32-28- |
| InChIKey | BISJTHGIAUHEAU-BLCKFSMSNA-N |
| Mol Weight | 593.0 g/mol |
| Molecular Formula | C38H72O4 |
| Exact Mass | 592.543061 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KLyrCwzBvbg |
|---|---|
| Name | FAHFA 20:0/18:1 |
| Classification | Fatty acyls [FA] |
| Comments | Fatty acid ester of hydroxyl fatty acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 592.543060794 u |
| Formula | C38H72O4 |
| InChI | InChI=1S/C38H72O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-31-35-38(41)42-36(33-29-26-27-30-34-37(39)40)32-28-24-22-12-10-8-6-4-2/h28,32,36H,3-27,29-31,33-35H2,1-2H3,(H,39,40)/b32-28- |
| InChIKey | BISJTHGIAUHEAU-BLCKFSMSNA-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 | CCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCC(O)=O)\C=C/CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |