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MassBank Record: MSBNK-ISAS_Dortmund-IA000457

14(15)-EpETE; LC-ESI-QTOF; MS2; CE: 10.0; R=N/A; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-ISAS_Dortmund-IA000457
RECORD_TITLE: 14(15)-EpETE; LC-ESI-QTOF; MS2; CE: 10.0; R=N/A; [M-H]-
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 STD_neg_MSMS_1min0104.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 eV 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$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION N/A

MS$FOCUSED_ION: BASE_PEAK 317.212188720703
MS$FOCUSED_ION: PRECURSOR_M/Z 317.212188720703
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-066r-0095000000-cd149560248f15aad241
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01328528523018 59.013 59.0133 -0.2493466696257372
  121.06571482905674 121.066 121.0658 -0.7035095232636029
  175.14856085605535 175.149 175.149 -2.507259217437294
  207.13910349684087 207.139 207.1389 0.9824173095879541
  219.1385847456404 219.139 219.1389 -1.438605193250264
  248.14164531083074 248.142 248.1416 0.1826007035847328
  255.21148682654174 255.212 255.2116 -0.4434495071370033
  273.22166839939536 273.222 273.2223 -2.311672966164046
  299.2015630277387 299.202 299.2015 0.21065315083422953
  317.2118913457427 precursor 317.212218484909 -1.0312943423161467
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01328528523018 1298.773 135
  121.06571482905674 436.20521 44
  175.14856085605535 945.4060033333334 86
  207.13910349684087 6577.099133333334 637
  219.1385847456404 2923.1251199999997 281
  248.14164531083074 2906.625314285714 285
  255.21148682654174 2473.5383857142856 243
  273.22166839939536 755.2392 65
  299.2015630277387 2299.615933333333 222
  317.2118913457427 10135.978928571427 999
//

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