MassBank Record: IA000143



 14(15)-EpETE; 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: IA000143
RECORD_TITLE: 14(15)-EpETE; 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_0001285.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 14(15)-EpETE CH$COMPOUND_CLASS: Natural Product; Lipid Standard CH$FORMULA: C20H30O3 CH$EXACT_MASS: 318.21949 CH$SMILES: O=C(CCC/C=C\C/C=C\C/C=C\CC1C(O1)C/C=C\CC)O CH$IUPAC: InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,12-3-,13-10- CH$LINK: CHEBI CHEBI:88457 CH$LINK: INCHIKEY RGZIXZYRGZWDMI-QXBXTPPVSA-N CH$LINK: PUBCHEM CID:16061088
AC$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$SPLASH: splash10-0a4i-2291000000-af70227fce7e41691838 PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.01347038962624 59.013 59.0133 2.8873088988739832 121.06587219238281 121.066 121.0658 0.5963069902205098 175.14917408336294 175.149 175.149 0.9939158255269906 207.13898953524503 207.139 207.1389 0.4322473713132796 219.1390186656605 219.139 219.1389 0.5415088809183529 248.1415349786932 248.142 248.1416 -0.2620330763936082 255.21172402121803 255.212 255.2116 0.4859544708608212 273.2222872647372 273.222 273.2223 -0.04661135933070871 299.20149369673294 299.202 299.2015 -0.021066963419163958 317.2119057395241 precursor 317.212218484909 -0.9859184691361413 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 59.01347038962624 159716.0672727273 491 121.06587219238281 82136.667 253 175.14917408336294 61550.72218181817 188 207.13898953524503 323437.62 999 219.1390186656605 70677.62972727274 218 248.1415349786932 36021.23181818182 111 255.21172402121803 94392.40272727273 291 273.2222872647372 29229.25263636364 90 299.20149369673294 54492.78999999999 168 317.2119057395241 133432.17381818182 413 //

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