ACCESSION: MSBNK-ISAS_Dortmund-IA000102
RECORD_TITLE: 14(15)-EET-[d11]; LC-ESI-QFT; MS2; CE: 40.0; 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_0001305.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 14(15)-EET-[d11]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₂O₃
CH$EXACT_MASS: 320.23514
CH$SMILES: CCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10-
CH$LINK: CHEBI CHEBI:34157
CH$LINK: LIPIDMAPS LMFA03080005
CH$LINK: INCHIKEY JBSCUHKPLGKXKH-ILYOTBPNSA-N
CH$LINK: PUBCHEM CID:5283205

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 NCE
AC$MASS_SPECTROMETRY: RESOLUTION 30.000

MS$FOCUSED_ION: BASE_PEAK 330.2969
MS$FOCUSED_ION: PRECURSOR_M/Z 330.2969
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0ab9-8931000000-3dbd761edb26175000a9
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01348114013672 59.013 59.0133 3.069479875176821
  124.16621271769206 124.166 124.1661 0.9077976360468375
  150.18187204996744 150.182 150.1817 1.1456120648621282
  175.14918645222983 175.149 175.149 1.0645349377775426
  214.2496198018392 214.250 214.2495 0.5591697491984108
  219.13903045654297 219.139 219.1388 1.051646458616114
  268.2964401245117 268.296 268.2963 0.5222752298296452
  286.3069305419922 286.307 286.3068 0.45595142056621923
  312.28621164957684 312.286 312.2862 0.03730416782718259
  330.29671986897785 precursor 330.296912738909 -0.5839289550797582
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01348114013672 795519.7174999999 999
  124.16621271769206 528898.8750000001 665
  150.18187204996744 242953.3616666666 304
  175.14918645222983 100221.88291666667 125
  214.2496198018392 84343.29633333333 106
  219.13903045654297 55086.55033333334 69
  268.2964401245117 140952.91708333336 177
  286.3069305419922 32161.143916666664 40
  312.28621164957684 46809.02641666668 58
  330.29671986897785 102805.26616666665 129
//