MassBank Record: IA000164



 12-OxoETE; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000164
RECORD_TITLE: 12-OxoETE; LC-ESI-QFT; MS2; CE: 30.0; 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_0001283.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 12-OxoETE CH$COMPOUND_CLASS: Natural Product; Lipid Standard CH$FORMULA: C20H30O3 CH$EXACT_MASS: 318.21949 CH$SMILES: CCCCC\C=C/CC(=O)\C=C\C=C/C\C=C/CCCC(O)=O CH$IUPAC: InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+ CH$LINK: CHEBI CHEBI:34151 CH$LINK: LIPIDMAPS LMFA03060019 CH$LINK: INCHIKEY GURBRQGDZZKITB-VXBMJZGYSA-N CH$LINK: PUBCHEM CID:5283162
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE AC$MASS_SPECTROMETRY: RESOLUTION 30.000
MS$FOCUSED_ION: BASE_PEAK 317.2122 MS$FOCUSED_ION: PRECURSOR_M/Z 317.2122 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$SPLASH: splash10-0uk9-0941000000-06218c9308c90c44aa87 PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.01349015669389 59.013 59.0133 3.2222684359469436 107.08666853471236 107.087 107.0866 0.639993354478762 137.09720264781606 137.097 137.0971 0.7487234670857653 153.12849842418325 153.128 153.1284 0.6427559044530924 163.07651589133522 163.076 163.0763 1.323867019449838 179.1441192626953 179.144 179.144 0.6657364762818907 219.1754344593395 219.175 219.1753 0.6134785237922815 273.2223177823153 273.222 273.2223 0.06508368944459254 299.2015852494673 299.202 299.2016 -0.04929964497301131 317.2120250355114 precursor 317.212218484909 -0.6098422013754011 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 59.01349015669389 133548.0627272727 70 107.08666853471236 234202.50272727272 123 137.09720264781606 119615.16181818182 63 153.12849842418325 1891945.0727272728 999 163.07651589133522 181573.15454545454 95 179.1441192626953 739619.8563636363 390 219.1754344593395 176505.25 93 273.2223177823153 1477290.0545454544 780 299.2015852494673 54459.86245454546 28 317.2120250355114 359833.84181818186 190 //

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