ACCESSION: MSBNK-ISAS_Dortmund-IA000160
RECORD_TITLE: 11(12)-EET-[d11]; 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_0001307.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 11(12)-EET-[d11]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₂O₃
CH$EXACT_MASS: 320.23514
CH$SMILES: CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10-
CH$LINK: CHEBI CHEBI:34130
CH$LINK: LIPIDMAPS LMFA03080004
CH$LINK: INCHIKEY DXOYQVHGIODESM-KROJNAHFSA-N
CH$LINK: PUBCHEM CID:5283204

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

PK$SPLASH: splash10-00lr-0829000000-9853ebf5fff0a6ddc8ed
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01347774929471 59.013 59.0133 3.0120209292461766
  149.0971416897244 149.097 149.097 0.9503190834419759
  167.10771094428168 167.108 167.1076 0.6639092518426072
  179.1077092488607 179.108 179.1076 0.6099621718244745
  208.110479566786 208.110 208.1103 0.8628442995331125
  214.24957699245877 214.249 214.2494 0.8261048047689157
  268.296398586697 268.296 268.2963 0.3674545533233391
  312.28611246744794 312.286 312.2862 -0.28029593395845503
  330.2965850830078 precursor 330.296912738909 -0.9920041288208706
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.01347774929471 250278.31055555554 26
  149.0971416897244 664964.7822222223 69
  167.10771094428168 6837373.444444444 717
  179.1077092488607 3498336.3777777776 367
  208.110479566786 1333864.05 139
  214.24957699245877 320082.40166666673 33
  268.296398586697 1750174.2999999998 183
  312.28611246744794 1828139.466666667 191
  330.2965850830078 9516654.555555556 998
//