| SpectraBase Compound ID | K8FALIBiX5L |
|---|---|
| InChI | InChI=1S/C37H70O4/c1-3-5-7-9-11-13-15-16-17-19-21-26-30-34-37(40)41-35(32-28-24-22-25-29-33-36(38)39)31-27-23-20-18-14-12-10-8-6-4-2/h13,15,35H,3-12,14,16-34H2,1-2H3,(H,38,39)/b15-13- |
| InChIKey | GCBHMZJYYFRZST-SQFISAMPNA-N |
| Mol Weight | 579.0 g/mol |
| Molecular Formula | C37H70O4 |
| Exact Mass | 578.527411 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BGLggPrqihH |
|---|---|
| Name | FAHFA 16:1/21:0 |
| Classification | Fatty acyls [FA] |
| Comments | Fatty acid ester of hydroxyl fatty acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 578.527410730 u |
| Formula | C37H70O4 |
| InChI | InChI=1S/C37H70O4/c1-3-5-7-9-11-13-15-16-17-19-21-26-30-34-37(40)41-35(32-28-24-22-25-29-33-36(38)39)31-27-23-20-18-14-12-10-8-6-4-2/h13,15,35H,3-12,14,16-34H2,1-2H3,(H,38,39)/b15-13- |
| InChIKey | GCBHMZJYYFRZST-SQFISAMPNA-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 | CCCCCCCCCCCCC(CCCCCCCC(O)=O)OC(=O)CCCCCCC\C=C/CCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |