ACCESSION: MSBNK-ISAS_Dortmund-IA000142
RECORD_TITLE: 14(15)-EpETE; LC-ESI-QFT; MS2; CE: 20.0; R=30.000; [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 QExHF03_NM_0001285.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE
AC$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]-

PK$SPLASH: splash10-066r-0094000000-a42cd1ef304599a2b0eb
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01346830888228 59.013 59.0133 2.8520500002347244
  121.06585693359375 121.066 121.0658 0.47026983470260136
  175.14916437322444 175.149 175.149 0.9384765224517907
  207.13896595348012 207.139 207.1389 0.31840219344097886
  219.1389687278054 219.139 219.1389 0.3136266787459574
  248.14159046519887 248.142 248.1416 -0.03842483947638766
  255.21175176447088 255.212 255.2116 0.5946613354426392
  273.22231223366475 273.222 273.2223 0.04477549875817413
  299.2014520818537 299.202 299.2015 -0.1601534294340858
  317.21188909357244 precursor 317.212218484909 -1.0383942274283375
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01346830888228 58667.79481818181 49
  121.06585693359375 39098.07318181819 33
  175.14916437322444 143243.77727272728 121
  207.13896595348012 815945.6727272726 692
  219.1389687278054 348394.88181818184 295
  248.14159046519887 322876.9763636364 274
  255.21175176447088 342173.0554545455 290
  273.22231223366475 97863.62590909093 82
  299.2014520818537 290030.1981818182 245
  317.21188909357244 1173947.621818182 999
//