ACCESSION: MSBNK-ISAS_Dortmund-IA000143
RECORD_TITLE: 14(15)-EpETE; LC-ESI-QFT; MS2; CE: 30.0; 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 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]-

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
//