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MassBank Record: MSBNK-ISAS_Dortmund-IA000078

5-HETE-[d8]; LC-ESI-QFT; MS2; CE: 40.0; R=30.000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-ISAS_Dortmund-IA000078
RECORD_TITLE: 5-HETE-[d8]; 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_0000145.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 5-HETE-[d8]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C20H32O3
CH$EXACT_MASS: 320.23514
CH$SMILES: CCCCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+
CH$LINK: CHEBI CHEBI:60943
CH$LINK: LIPIDMAPS LMFA03060084
CH$LINK: INCHIKEY KGIJOOYOSFUGPC-XTDASVJISA-N
CH$LINK: PUBCHEM CID:9862886

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$FOCUSED_ION: BASE_PEAK 327.2778
MS$FOCUSED_ION: PRECURSOR_M/Z 327.2778
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0aor-9810000000-b30111aff356ea1be9b5
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01351356506348 59.014 59.0135 0.22986373416338482
  116.04646263122558 116.047 116.0465 -0.3220155231628632
  210.22465286254882 210.225 210.2246 0.25145748318068506
  265.2777374267578 265.278 265.2777 0.14108520177486383
  309.2676147460937 309.268 309.2675 0.37102538665044393
  327.27816314697264 precursor 327.278082506909 0.2463961626240448
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  59.01351356506348 20996005.4 999
  116.04646263122558 19814991.6 942
  210.22465286254882 2316980.0249999994 110
  265.2777374267578 1232189.0150000001 58
  309.2676147460937 448958.362 21
  327.27816314697264 242433.107 11
//

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