ACCESSION: MSBNK-ISAS_Dortmund-IA000472
RECORD_TITLE: 11(12)-EET-[d11]; 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_1min0077.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 eV 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$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$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$FOCUSED_ION: BASE_PEAK 330.296905517578
MS$FOCUSED_ION: PRECURSOR_M/Z 330.296905517578
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00lr-0829000000-a1157775e02a5793a047
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01340140214055 59.013 59.0133 1.7182930043056048
  149.0972198175117 149.097 149.097 1.4743255176553212
  167.10762593471026 167.108 167.1076 0.15519767053396025
  179.1076775156948 179.108 179.1076 0.43278841775721
  208.11077562128744 208.110 208.1103 2.2854288684880677
  214.24974097599298 214.249 214.2494 1.5914910052002993
  268.2958820428573 268.296 268.2963 -1.5578192570659688
  312.2864504343484 312.286 312.2862 0.8019385691778744
  330.2966561663357 precursor 330.296912738909 -0.7767937373961993
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.01340140214055 233.37782 35
  149.0972198175117 609.7837999999999 48
  167.10762593471026 6078.811960000001 626
  179.1076775156948 3568.01515 347
  208.11077562128744 1231.697975 149
  214.24974097599298 343.128105 49
  268.2958820428573 1657.0010666666667 117
  312.2864504343484 1354.7177333333332 139
  330.2966561663357 9372.999 999
//