ACCESSION: MSBNK-ISAS_Dortmund-IA000162
RECORD_TITLE: 11(12)-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_0001307.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 NCE
AC$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$SPLASH: splash10-066r-5910000000-98c359199d020e3d5244
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01347223917643 59.013 59.0133 2.9186501421088797
  149.0971213446723 149.097 149.097 0.813863942940602
  167.10770670572916 167.108 167.1076 0.6385450402965069
  179.10772026909723 179.108 179.1076 0.6714907532198975
  208.11051262749567 208.110 208.1103 1.0217057765259219
  214.24956766764322 214.249 214.2494 0.7825816231955042
  268.29639689127606 268.296 268.2963 0.36113534203736736
  312.286127726237 312.286 312.2862 -0.23143437983758786
  330.2966885036892 precursor 330.296912738909 -0.6788898445666836
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.01347223917643 1177656.65 894
  149.0971213446723 522197.4211111111 396
  167.10770670572916 1315106.45 999
  179.10772026909723 181320.685 137
  208.11051262749567 16040.676883333337 12
  214.24956766764322 107298.24177777777 81
  268.29639689127606 162905.2411111111 123
  312.286127726237 55694.593 42
  330.2966885036892 112249.39455555555 85
//