MassBank Record: IA000165



 12-OxoETE; 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: IA000165
RECORD_TITLE: 12-OxoETE; 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_0001283.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 NCE AC$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: splash10-0ufr-1910000000-2c565ed590a0cdac3ecb PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.01348322088068 59.013 59.0133 3.1047387738160803 107.086669921875 107.087 107.0866 0.6529470073358463 137.09718600186434 137.097 137.0971 0.6273062255500549 153.1284831653942 153.128 153.1284 0.5431088823298286 163.07649369673297 163.076 163.0763 1.1877675232463598 179.14411371404475 179.144 179.144 0.6347633453471017 219.17539978027344 219.175 219.1753 0.45525327646223857 273.22237881747157 273.222 273.2223 0.2884737869951951 299.2016324129972 299.202 299.2016 0.10833163049324783 317.21178644353694 precursor 317.212218484909 -1.3619947368968817 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 59.01348322088068 247033.72363636366 292 107.086669921875 113954.8230909091 134 137.09718600186434 159265.15909090906 188 153.1284831653942 843253.3418181818 998 163.07649369673297 58501.47263636364 69 179.14411371404475 457433.96545454545 541 219.17539978027344 75049.17763636363 88 273.22237881747157 201577.79272727275 238 299.2016324129972 13718.25918181818 16 317.21178644353694 22689.58590909091 26 //

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