| SpectraBase Compound ID | wZsTK3z30H |
|---|---|
| InChI | InChI=1S/C42H60O2/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/h3-4,6-7,9-10,12-13,15-16,18-19,21-22,24-25,27-28,30-31,33-34,36-37H,2,5,8,11,14,17,20,23,26,29,32,35,38-41H2,1H3,(H,43,44)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-,22-21-,25-24-,28-27-,31-30-,34-33-,37-36- |
| InChIKey | BKQNREQDAVSNDP-MMKQOMQYSA-N |
| Mol Weight | 596.9 g/mol |
| Molecular Formula | C42H60O2 |
| Exact Mass | 596.459331 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | DRm2Jmn4SR8 |
|---|---|
| Name | FA 42:12 |
| Classification | Fatty acyls [FA] |
| Comments | Free fatty acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 596.459331170 u |
| Formula | C42H60O2 |
| InChI | InChI=1S/C42H60O2/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/h3-4,6-7,9-10,12-13,15-16,18-19,21-22,24-25,27-28,30-31,33-34,36-37H,2,5,8,11,14,17,20,23,26,29,32,35,38-41H2,1H3,(H,43,44)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-,22-21-,25-24-,28-27-,31-30-,34-33-,37-36- |
| InChIKey | BKQNREQDAVSNDP-MMKQOMQYSA-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 | CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |