ACCESSION: MSBNK-ISAS_Dortmund-IA000464
RECORD_TITLE: 14(15)-EET-[d11]; LC-ESI-QTOF; MS2; CE: 20.0; 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_1min0101.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 eV 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$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 eV
AC$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$SPLASH: splash10-0330-0975000000-ebf744ec850d199dc65b
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  124.1660485816648 124.166 124.1661 -0.41410928755528903
  150.18174486004992 150.182 150.1817 0.2987051678814512
  175.1484589634365 175.149 175.149 -3.0890074365097355
  214.24986134619508 214.250 214.2495 1.6865672735655013
  219.13877192259142 219.139 219.1388 -0.12812614016149465
  268.29676063675294 268.296 268.2963 1.7168956597601752
  286.3054448619466 286.307 286.3068 -4.733167543991456
  312.286478328195 312.286 312.2862 0.8912599883706167
  330.29639440879083 precursor 330.296912738909 -1.569285385925094
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  124.1660485816648 1656.27062 999
  150.18174486004992 818.1935666666667 424
  175.1484589634365 1040.0044075 567
  214.24986134619508 637.3830350000001 290
  219.13877192259142 847.1544380000001 501
  268.29676063675294 1038.4584666666667 615
  286.3054448619466 311.0121 140
  312.286478328195 746.2986475 394
  330.29639440879083 1514.38768 788
//