| SpectraBase Compound ID | 9ckgMX7GsoQ |
|---|---|
| InChI | InChI=1S/C33H62O4/c1-3-5-7-9-11-12-13-14-15-16-17-22-26-30-33(36)37-31(27-23-19-10-8-6-4-2)28-24-20-18-21-25-29-32(34)35/h12-13,31H,3-11,14-30H2,1-2H3,(H,34,35)/b13-12- |
| InChIKey | XMCQTFZJWVXMLD-SEYXRHQNNA-N |
| Mol Weight | 522.9 g/mol |
| Molecular Formula | C33H62O4 |
| Exact Mass | 522.46481 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7krOAh09Ud |
|---|---|
| Name | FAHFA 16:1/17:0 |
| Classification | Fatty acyls [FA] |
| Comments | Fatty acid ester of hydroxyl fatty acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 522.464810472 u |
| Formula | C33H62O4 |
| InChI | InChI=1S/C33H62O4/c1-3-5-7-9-11-12-13-14-15-16-17-22-26-30-33(36)37-31(27-23-19-10-8-6-4-2)28-24-20-18-21-25-29-32(34)35/h12-13,31H,3-11,14-30H2,1-2H3,(H,34,35)/b13-12- |
| InChIKey | XMCQTFZJWVXMLD-SEYXRHQNNA-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(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 |