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FAHFA 27:0/22:5

View entire compound with spectra: 1 MS (LC)

FAHFA 27:0/22:5
SpectraBase Compound ID 1wNxvAaIa68
InChI InChI=1S/C49H86O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-46-49(52)53-47(44-41-42-45-48(50)51)43-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,29,33,35,39,43,47H,3-5,7,9-11,13,15-17,19-28,30-32,34,36-38,40-42,44-46H2,1-2H3,(H,50,51)/b8-6-,14-12-,29-18-,35-33-,43-39-
InChIKey MHNHBIGXBUXNCK-WJGJVTPTNA-N
Mol Weight 739.2 g/mol
Molecular Formula C49H86O4
Exact Mass 738.652611 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 1KZKMolbZue
Name FAHFA 27:0/22:5
Classification Fatty acyls [FA]
Comments Fatty acid ester of hydroxyl fatty acid
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 738.652611245 u
Formula C49H86O4
InChI InChI=1S/C49H86O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-46-49(52)53-47(44-41-42-45-48(50)51)43-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,29,33,35,39,43,47H,3-5,7,9-11,13,15-17,19-28,30-32,34,36-38,40-42,44-46H2,1-2H3,(H,50,51)/b8-6-,14-12-,29-18-,35-33-,43-39-
InChIKey MHNHBIGXBUXNCK-WJGJVTPTNA-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 CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCC(O)=O)\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES