ACCESSION: MSBNK-ISAS_Dortmund-IA000100
RECORD_TITLE: 14(15)-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_0001305.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE
AC$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$SPLASH: splash10-00lr-0149000000-8b1b336415717c59c3ae
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01347879263071 59.013 59.0133 3.029700604917144
  124.16622337928185 124.166 124.1661 0.993663180617134
  150.18185424804688 150.182 150.1817 1.0270761808435251
  175.149173443134 175.149 175.149 0.9902604868626915
  214.24958683894232 214.250 214.2495 0.4053168959361347
  219.13895240196814 219.139 219.1388 0.6954586232363842
  268.2963608961839 268.296 268.2963 0.2269736255044301
  286.3069763183594 286.307 286.3068 0.6158371347284396
  312.2860999474159 312.286 312.2862 -0.32038746554480774
  330.2965745192308 precursor 330.296912738909 -1.0239867984609579
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01347879263071 156000.75230769228 24
  124.16622337928185 272381.1046153846 42
  150.18185424804688 66218.95592307692 10
  175.149173443134 1040974.6323076925 164
  214.24958683894232 293895.0623076923 46
  219.13895240196814 1824457.4461538466 288
  268.2963608961839 1705699.6 269
  286.3069763183594 342540.40538461535 54
  312.2860999474159 1891192.3307692306 298
  330.2965745192308 6321889.346153846 999
//