SpectraBase Compound ID | 1AFcpMbo9Xr |
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InChI | InChI=1S/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h7-8,10-11H,2-6,9,12-20H2,1H3,(H,22,23)/b8-7-,11-10- |
InChIKey | SGRSBJJDICHPHB-NQLNTKRDSA-N |
Mol Weight | 322.5 g/mol |
Molecular Formula | C21H38O2 |
Exact Mass | 322.28718 g/mol |
SpectraBase Spectrum ID | AZezkOVelOy |
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Name | FA 21:2 |
Classification | Fatty acyls [FA] |
Comments | Free fatty acid |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 322.287180462 u |
Formula | C21H38O2 |
InChI | InChI=1S/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h7-8,10-11H,2-6,9,12-20H2,1H3,(H,22,23)/b8-7-,11-10- |
InChIKey | SGRSBJJDICHPHB-NQLNTKRDSA-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 | CCCCCC\C=C/C\C=C/CCCCCCCCCC(O)=O |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |