| SpectraBase Compound ID | Lho6AxCZpX5 |
|---|---|
| InChI | InChI=1S/C42H80O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42(43)44/h8-9,11-12H,2-7,10,13-41H2,1H3,(H,43,44)/b9-8-,12-11- |
| InChIKey | SZQYXQOTEIPVIP-MURFETPASA-N |
| Mol Weight | 617.1 g/mol |
| Molecular Formula | C42H80O2 |
| Exact Mass | 616.615832 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | J96hRZjXBAf |
|---|---|
| Name | FA 42:2 |
| Classification | Fatty acyls [FA] |
| Comments | Free fatty acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 616.615831814 u |
| Formula | C42H80O2 |
| InChI | InChI=1S/C42H80O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42(43)44/h8-9,11-12H,2-7,10,13-41H2,1H3,(H,43,44)/b9-8-,12-11- |
| InChIKey | SZQYXQOTEIPVIP-MURFETPASA-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 | CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |