ACCESSION: MSBNK-ISAS_Dortmund-IA000154
RECORD_TITLE: 14,15-DHET-[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_0000155.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 14,15-DHET-[d11]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₄O₄
CH$EXACT_MASS: 338.24571
CH$SMILES: CCCCCC(O)C(O)C\C=C/C\C=C/C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10-
CH$LINK: CHEBI CHEBI:63966
CH$LINK: LIPIDMAPS LMFA03050010
CH$LINK: INCHIKEY SYAWGTIVOGUZMM-ILYOTBPNSA-N
CH$LINK: PUBCHEM CID:5283147

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$FOCUSED_ION: BASE_PEAK 348.3075
MS$FOCUSED_ION: PRECURSOR_M/Z 348.3075
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0039000000-77e42c483fb175762e85
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01353645324707 59.014 59.0135 0.6177103047574012
  109.14446640014648 109.144 109.1444 0.6083697054530536
  140.16132659912108 140.161 140.1613 0.1897750740213368
  163.1494903564453 163.150 163.1495 -0.059108698933101646
  207.13923568725585 207.139 207.1392 0.1722863459507083
  268.2966873168945 268.297 268.2967 -0.04727268526163451
  330.2970733642578 330.297 330.297 0.22211602826254598
  348.3073974609375 precursor 348.307477438909 -0.22961887613235912
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  59.01353645324707 207846.05000000002 2
  109.14446640014648 437424.90300000005 5
  140.16132659912108 5833524.575 78
  163.1494903564453 1242346.6829999997 16
  207.13923568725585 30105325.9 402
  268.2966873168945 1228465.6030000001 16
  330.2970733642578 5822518.85 77
  348.3073974609375 74553669.6 999
//