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FAHFA 22:4/21:2

View entire compound with spectra: 1 MS (LC)

FAHFA 22:4/21:2
SpectraBase Compound ID 7ijXhGVrtSH
InChI InChI=1S/C43H72O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-32-36-40-43(46)47-41(37-33-29-25-23-12-10-8-6-4-2)38-34-30-27-28-31-35-39-42(44)45/h5,7,11,13,15-16,18-19,23,25,33,37,41H,3-4,6,8-10,12,14,17,20-22,24,26-32,34-36,38-40H2,1-2H3,(H,44,45)/b7-5-,13-11-,16-15-,19-18-,25-23-,37-33-
InChIKey TYOSCCXFXRINLZ-WUWKZENXNA-N
Mol Weight 653.0 g/mol
Molecular Formula C43H72O4
Exact Mass 652.543061 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 3wWcxlHnADF
Name FAHFA 22:4/21:2
Classification Fatty acyls [FA]
Comments Fatty acid ester of hydroxyl fatty acid
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 652.543060794 u
Formula C43H72O4
InChI InChI=1S/C43H72O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-32-36-40-43(46)47-41(37-33-29-25-23-12-10-8-6-4-2)38-34-30-27-28-31-35-39-42(44)45/h5,7,11,13,15-16,18-19,23,25,33,37,41H,3-4,6,8-10,12,14,17,20-22,24,26-32,34-36,38-40H2,1-2H3,(H,44,45)/b7-5-,13-11-,16-15-,19-18-,25-23-,37-33-
InChIKey TYOSCCXFXRINLZ-WUWKZENXNA-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/C(CCCCCCCCC(O)=O)OC(=O)CCCCCCCC\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