MassBank Record: IA000003



 5-OxoETE-[d7]; LC-ESI-QFT; MS2; CE: 40.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000003
RECORD_TITLE: 5-OxoETE-[d7]; LC-ESI-QFT; MS2; CE: 40.0; R=30.000; [M-H]1-
DATE: 2018.11.21
AUTHORS: , Nils Hoffmann, Dominik Kopczynski, Bing Peng
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2019, Leibniz Institut fuer Analytische Wissenschaften - ISAS - e.V., Dortmund, Germany
COMMENT: CONFIDENCE standard compound
COMMENT: NATIVE_RUN_ID QExHF03_NM_0000147.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 5-OxoETE-[d7] CH$COMPOUND_CLASS: Natural Product; Lipid Standard CH$FORMULA: C20H30O3 CH$EXACT_MASS: 318.21949 CH$SMILES: CCCCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCC(O)=O CH$IUPAC: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+ CH$LINK: CHEBI CHEBI:52449 CH$LINK: LIPIDMAPS LMFA03060011 CH$LINK: INCHIKEY MEASLHGILYBXFO-XTDASVJISA-N CH$LINK: PUBCHEM CID:5283159
AC$INSTRUMENT: Q-Exactive HF, Thermo Scientific [MS:1002523] AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 NCE AC$MASS_SPECTROMETRY: RESOLUTION 30.000
MS$FOCUSED_ION: BASE_PEAK 324.2558 MS$FOCUSED_ION: PRECURSOR_M/Z 324.2558 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$SPLASH: splash10-0a4i-9020000000-e9fbe4a4759845042182 PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.01351146697998 59.014 59.0135 0.19431113185893328 71.01368942260743 71.014 71.0137 -0.14894861946596885 131.0684799194336 131.068 131.0684 0.6097536370081751 167.17454299926757 167.175 167.1745 0.2572118808990282 210.22455978393555 210.225 210.2245 0.28438139008886176 252.23498611450196 252.235 252.235 -0.05504984661334637 280.2662689208984 280.266 280.2662 0.24591227344327127 324.2559295654297 precursor 324.256155692909 -0.6973729729367544 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 59.01351146697998 1.314031835E7 999 71.01368942260743 4867495.975 370 131.0684799194336 797768.2215000001 60 167.17454299926757 786594.6695 59 210.22455978393555 3154166.474999999 239 252.23498611450196 584780.4345 44 280.2662689208984 800689.887 60 324.2559295654297 330903.45050000004 25 //

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