MassBank Record: IA000154



 14,15-DHET-[d11]; LC-ESI-QFT; MS2; CE: 20.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000154
RECORD_TITLE: 14,15-DHET-[d11]; LC-ESI-QFT; MS2; CE: 20.0; R=30.000; [M-H]1-
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$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$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 3.01053259E7 402 268.2966873168945 1228465.6030000001 16 330.2970733642578 5822518.85 77 348.3073974609375 7.45536696E7 999 //

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