MassBank Record: IA000163



 12-OxoETE; LC-ESI-QFT; MS2; CE: 20.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000163
RECORD_TITLE: 12-OxoETE; LC-ESI-QFT; MS2; CE: 20.0; 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 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE AC$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: splash10-01b9-0689000000-e9ececeaed3c36f41d9e PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.01348908742269 59.013 59.0133 3.204149279701768 107.08667182922363 107.087 107.0866 0.6707582800143376 137.0972048441569 137.097 137.0971 0.7647437975661715 153.12849299112955 153.128 153.1284 0.6072755253637484 163.07651011149088 163.076 163.0763 1.2884244423135154 179.14412562052408 179.144 179.144 0.7012265221446697 219.17543665568033 219.175 219.1753 0.6234994561231842 273.22230529785156 273.222 273.2223 0.01939026040015111 299.2015101114909 299.202 299.2016 -0.3004279024560221 317.21195729573566 precursor 317.212218484909 -0.8233893844255887 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 59.01348908742269 29503.956083333338 8 107.08667182922363 210739.64833333335 61 137.0972048441569 35094.04341666667 10 153.12849299112955 1688392.8583333336 490 163.07651011149088 323472.7583333333 94 179.14412562052408 334311.98750000005 97 219.17543665568033 143673.4491666667 41 273.22230529785156 3113750.983333333 905 299.2015101114909 75271.23833333333 21 317.21195729573566 3436185.358333333 999 //

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