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FA 36:5

View entire compound with spectra: 1 MS (LC)

FA 36:5
SpectraBase Compound ID puQXuSqS9A
InChI InChI=1S/C36H62O2/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/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-35H2,1H3,(H,37,38)/b4-3-,7-6-,10-9-,13-12-,16-15-
InChIKey HYQBLGJYQBZWSR-JLNKQSITSA-N
Mol Weight 526.9 g/mol
Molecular Formula C36H62O2
Exact Mass 526.474981 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID GARgAMob9vl
Name FA 36:5
Classification Fatty acyls [FA]
Comments Free fatty acid
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 526.474981234 u
Formula C36H62O2
InChI InChI=1S/C36H62O2/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/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-35H2,1H3,(H,37,38)/b4-3-,7-6-,10-9-,13-12-,16-15-
InChIKey HYQBLGJYQBZWSR-JLNKQSITSA-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/CCCCCCCCCCCCCCCCCCCC(O)=O
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES