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FA 21:2
SpectraBase Compound ID 1AFcpMbo9Xr
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

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID AZezkOVelOy
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